Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:22:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 66 18 2725 2725 388 Max 67 67 19 2730 2730 391 Sum 4817 4817 1315 196407 196407 28059 bravais-lattice index = 14 lattice parameter (alat) = 15.5298 a.u. unit-cell volume = 2033.3227 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.529768 celldm(2)= 0.783524 celldm(3)= 0.784011 celldm(4)= 0.467930 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 0.783524 0.000000 ) a(3) = ( 0.000000 0.366862 0.692882 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.276285 -0.675758 ) b(3) = ( 0.000000 0.000000 1.443248 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Mn 15.00 54.93800 Mn( 1.00) Rb 9.00 85.46780 Rb( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 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 0.3608119), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.7216239), wk = 0.0208333 k( 4) = ( 0.0000000 0.3190713 -0.1689395), wk = 0.0416667 k( 5) = ( 0.0000000 0.3190713 0.1918724), wk = 0.0416667 k( 6) = ( 0.0000000 0.3190713 -0.8905634), wk = 0.0416667 k( 7) = ( 0.0000000 0.3190713 -0.5297515), wk = 0.0416667 k( 8) = ( 0.0000000 -0.6381426 0.3378791), wk = 0.0208333 k( 9) = ( 0.0000000 -0.6381426 0.6986910), wk = 0.0416667 k( 10) = ( 0.0000000 -0.6381426 -0.3837448), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.3608119), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.7216239), wk = 0.0416667 k( 14) = ( 0.3333333 0.3190713 -0.1689395), wk = 0.0833333 k( 15) = ( 0.3333333 0.3190713 0.1918724), wk = 0.0833333 k( 16) = ( 0.3333333 0.3190713 -0.8905634), wk = 0.0833333 k( 17) = ( 0.3333333 0.3190713 -0.5297515), wk = 0.0833333 k( 18) = ( 0.3333333 -0.6381426 0.3378791), wk = 0.0416667 k( 19) = ( 0.3333333 -0.6381426 0.6986910), wk = 0.0833333 k( 20) = ( 0.3333333 -0.6381426 -0.3837448), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 196407 G-vectors FFT dimensions: ( 90, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.95 Mb ( 694, 184) NL pseudopotentials 1.93 Mb ( 347, 364) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2728) G-vector shells 0.02 Mb ( 2698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.79 Mb ( 694, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 2.04 Mb ( 364, 2, 184) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 153.94894, renormalised to 154.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 110.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 32.4 secs total energy = -1229.40095114 Ry Harris-Foulkes estimate = -1231.95120176 Ry estimated scf accuracy < 3.51492948 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.2 total cpu time spent up to now is 62.2 secs total energy = -1225.87526632 Ry Harris-Foulkes estimate = -1233.25399352 Ry estimated scf accuracy < 24.53686732 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.6 total cpu time spent up to now is 90.8 secs total energy = -1228.92746545 Ry Harris-Foulkes estimate = -1233.47959752 Ry estimated scf accuracy < 40.08560182 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 4.8 total cpu time spent up to now is 115.0 secs total energy = -1231.07538033 Ry Harris-Foulkes estimate = -1231.26928762 Ry estimated scf accuracy < 0.72841403 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 2.5 total cpu time spent up to now is 135.0 secs total energy = -1231.08140047 Ry Harris-Foulkes estimate = -1231.14267687 Ry estimated scf accuracy < 0.30179501 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.5 total cpu time spent up to now is 155.2 secs total energy = -1231.05792529 Ry Harris-Foulkes estimate = -1231.09785566 Ry estimated scf accuracy < 0.17452645 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 4.1 total cpu time spent up to now is 177.7 secs total energy = -1231.05792976 Ry Harris-Foulkes estimate = -1231.07283511 Ry estimated scf accuracy < 0.05089104 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 3.7 total cpu time spent up to now is 200.2 secs total energy = -1231.06143676 Ry Harris-Foulkes estimate = -1231.06328539 Ry estimated scf accuracy < 0.00652773 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-06, avg # of iterations = 6.0 total cpu time spent up to now is 228.2 secs total energy = -1231.06202625 Ry Harris-Foulkes estimate = -1231.06261508 Ry estimated scf accuracy < 0.00436231 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 246.5 secs total energy = -1231.06219043 Ry Harris-Foulkes estimate = -1231.06230340 Ry estimated scf accuracy < 0.00091339 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 264.8 secs total energy = -1231.06217208 Ry Harris-Foulkes estimate = -1231.06223594 Ry estimated scf accuracy < 0.00053691 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 1.1 total cpu time spent up to now is 283.2 secs total energy = -1231.06202394 Ry Harris-Foulkes estimate = -1231.06219449 Ry estimated scf accuracy < 0.00030476 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.6 total cpu time spent up to now is 308.1 secs total energy = -1231.06208265 Ry Harris-Foulkes estimate = -1231.06220496 Ry estimated scf accuracy < 0.00066709 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 327.8 secs total energy = -1231.06213286 Ry Harris-Foulkes estimate = -1231.06213610 Ry estimated scf accuracy < 0.00001151 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 350.9 secs total energy = -1231.06213487 Ry Harris-Foulkes estimate = -1231.06213561 Ry estimated scf accuracy < 0.00000448 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 370.4 secs total energy = -1231.06213522 Ry Harris-Foulkes estimate = -1231.06213525 Ry estimated scf accuracy < 0.00000012 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-11, avg # of iterations = 3.0 total cpu time spent up to now is 395.3 secs total energy = -1231.06213524 Ry Harris-Foulkes estimate = -1231.06213525 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 2.1 total cpu time spent up to now is 419.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24551 PWs) bands (ev): -72.8251 -72.8251 -72.8246 -72.8246 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2462 -41.2462 -20.5705 -20.5705 -20.5179 -20.5179 -19.1074 -19.1074 -19.0652 -19.0652 -18.8760 -18.8760 -18.8588 -18.8588 -18.5780 -18.5780 -18.5688 -18.5688 -18.5394 -18.5394 -18.5355 -18.5355 -18.4228 -18.4228 -18.4208 -18.4208 -17.8642 -17.8642 -17.8472 -17.8472 -17.5246 -17.5246 -17.5201 -17.5201 -5.3582 -5.3582 -5.2386 -5.2386 -4.5832 -4.5832 -4.4695 -4.4695 -4.4230 -4.4230 -4.2977 -4.2977 -2.6084 -2.6084 -2.3964 -2.3964 -2.1223 -2.1223 -1.8782 -1.8782 -1.3623 -1.3623 -1.2300 -1.2300 -1.1345 -1.1345 -1.0658 -1.0658 -1.0513 -1.0513 -1.0125 -1.0125 -0.9230 -0.9230 -0.7080 -0.7080 -0.5852 -0.5852 -0.5836 -0.5836 -0.5044 -0.5044 -0.4923 -0.4923 -0.4222 -0.4222 -0.3948 -0.3948 -0.2468 -0.2468 -0.2262 -0.2262 -0.1948 -0.1948 -0.1390 -0.1390 0.0878 0.0878 0.1482 0.1482 0.1707 0.1707 0.1876 0.1876 0.3786 0.3786 0.4584 0.4584 0.4811 0.4811 0.5499 0.5499 0.6741 0.6741 0.7786 0.7786 0.9403 0.9403 1.1620 1.1620 1.2868 1.2868 1.3356 1.3356 1.4609 1.4609 1.5534 1.5534 1.5545 1.5545 1.5881 1.5881 1.6129 1.6129 1.6778 1.6778 5.7484 5.7484 5.7959 5.7959 5.8279 5.8279 5.8771 5.8771 5.9221 5.9221 5.9384 5.9384 6.2862 6.2862 6.3340 6.3340 6.7357 6.7357 6.7809 6.7809 8.0167 8.0167 8.0705 8.0705 8.1434 8.1434 8.1788 8.1788 8.6269 8.6269 10.0140 10.0140 10.0613 10.0613 10.2721 10.2721 10.2830 10.2830 10.7467 10.7468 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 0.9997 0.9997 0.9967 0.9967 0.8897 0.8897 0.2286 0.2286 0.0818 0.0818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3608 ( 24569 PWs) bands (ev): -72.8256 -72.8256 -72.8247 -72.8247 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5675 -20.5675 -20.5178 -20.5178 -19.0727 -19.0727 -19.0233 -19.0233 -18.8906 -18.8906 -18.8588 -18.8588 -18.5925 -18.5925 -18.5779 -18.5779 -18.5574 -18.5574 -18.5469 -18.5469 -18.4322 -18.4322 -18.4285 -18.4285 -17.8367 -17.8367 -17.8202 -17.8202 -17.5591 -17.5591 -17.5526 -17.5526 -5.3510 -5.3510 -5.2398 -5.2398 -4.5668 -4.5668 -4.4731 -4.4731 -4.4234 -4.4234 -4.2974 -4.2974 -2.4911 -2.4911 -2.2328 -2.2328 -2.1309 -2.1309 -1.8644 -1.8644 -1.2967 -1.2967 -1.2632 -1.2632 -1.1664 -1.1664 -1.1533 -1.1533 -1.1437 -1.1437 -0.9667 -0.9667 -0.9265 -0.9265 -0.7195 -0.7195 -0.6646 -0.6646 -0.6129 -0.6129 -0.5549 -0.5549 -0.4530 -0.4530 -0.4162 -0.4162 -0.3856 -0.3856 -0.3042 -0.3042 -0.1823 -0.1823 0.0071 0.0071 0.0584 0.0584 0.0915 0.0915 0.1308 0.1308 0.2260 0.2260 0.3473 0.3473 0.3774 0.3774 0.4056 0.4056 0.4785 0.4785 0.5119 0.5119 0.6304 0.6304 0.7720 0.7720 1.0139 1.0139 1.1268 1.1268 1.2338 1.2338 1.2470 1.2470 1.2648 1.2648 1.3297 1.3297 1.4940 1.4940 1.5312 1.5312 1.5650 1.5650 1.6323 1.6323 5.7291 5.7291 5.7744 5.7744 5.8393 5.8393 5.8622 5.8622 5.9152 5.9152 5.9272 5.9272 6.3010 6.3010 6.3487 6.3487 6.8006 6.8006 6.8304 6.8304 7.9987 7.9987 8.0484 8.0484 8.1476 8.1476 8.1769 8.1769 9.0870 9.0870 9.9020 9.9020 9.9710 9.9710 10.3762 10.3762 10.5569 10.5569 10.8803 10.8803 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 0.9924 0.9924 0.9602 0.9602 0.3295 0.3295 0.1688 0.1688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7216 ( 24558 PWs) bands (ev): -72.8251 -72.8251 -72.8248 -72.8248 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5646 -20.5646 -20.5176 -20.5176 -19.0220 -19.0220 -18.9752 -18.9752 -18.9105 -18.9105 -18.8658 -18.8658 -18.6278 -18.6278 -18.5956 -18.5956 -18.5607 -18.5607 -18.5570 -18.5570 -18.4389 -18.4389 -18.4353 -18.4353 -17.8027 -17.8027 -17.7836 -17.7836 -17.6015 -17.6015 -17.5932 -17.5932 -5.3443 -5.3443 -5.2410 -5.2410 -4.5505 -4.5505 -4.4764 -4.4764 -4.4230 -4.4230 -4.2969 -4.2969 -2.3546 -2.3546 -2.1939 -2.1939 -1.9612 -1.9612 -1.8286 -1.8286 -1.4920 -1.4920 -1.4399 -1.4399 -1.1884 -1.1884 -1.1418 -1.1418 -0.9434 -0.9434 -0.8472 -0.8472 -0.8059 -0.8059 -0.7988 -0.7988 -0.6982 -0.6982 -0.6854 -0.6854 -0.5610 -0.5610 -0.5558 -0.5558 -0.3976 -0.3976 -0.3521 -0.3521 -0.2879 -0.2879 -0.1557 -0.1557 0.0386 0.0386 0.0720 0.0720 0.0909 0.0909 0.2915 0.2915 0.3254 0.3254 0.3379 0.3379 0.3531 0.3531 0.5150 0.5150 0.5309 0.5309 0.5663 0.5663 0.6500 0.6500 0.6966 0.6966 0.8305 0.8305 0.8351 0.8351 1.0573 1.0573 1.1747 1.1747 1.2056 1.2056 1.3123 1.3123 1.4729 1.4729 1.4784 1.4784 1.5690 1.5690 1.5944 1.5944 5.7069 5.7069 5.7763 5.7763 5.8351 5.8351 5.8551 5.8551 5.9096 5.9096 5.9136 5.9136 6.3276 6.3276 6.3594 6.3594 6.8616 6.8616 6.8675 6.8675 7.9929 7.9929 8.0134 8.0134 8.1549 8.1549 8.1730 8.1730 9.7143 9.7143 9.7938 9.7938 10.1381 10.1381 10.2976 10.2976 10.7676 10.7676 10.9907 10.9907 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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6.7978 6.8312 6.8312 7.9973 7.9973 8.0470 8.0470 8.1482 8.1482 8.1816 8.1816 9.0904 9.0904 9.8844 9.8844 9.9542 9.9542 10.4651 10.4651 10.5558 10.5558 10.8593 10.8593 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 0.9926 0.9926 0.9657 0.9657 0.4125 0.4125 0.2042 0.2042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3191 0.1919 ( 24544 PWs) bands (ev): -72.8253 -72.8253 -72.8242 -72.8242 -42.6385 -42.6385 -42.6384 -42.6384 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5663 -20.5663 -20.5177 -20.5177 -19.0729 -19.0729 -19.0102 -19.0102 -18.8880 -18.8880 -18.8556 -18.8556 -18.6111 -18.6111 -18.5902 -18.5902 -18.5678 -18.5678 -18.5442 -18.5442 -18.4291 -18.4291 -18.4264 -18.4264 -17.8653 -17.8653 -17.8466 -17.8466 -17.5202 -17.5202 -17.5167 -17.5167 -5.3474 -5.3474 -5.2445 -5.2445 -4.5592 -4.5592 -4.4738 -4.4738 -4.4344 -4.4344 -4.2992 -4.2992 -2.4835 -2.4835 -2.2317 -2.2317 -2.0873 -2.0873 -1.8500 -1.8500 -1.4028 -1.4028 -1.3846 -1.3846 -1.2347 -1.2347 -1.2289 -1.2289 -1.1920 -1.1920 -1.1587 -1.1587 -0.9163 -0.9163 -0.7938 -0.7938 -0.7410 -0.7410 -0.7150 -0.7150 -0.4294 -0.4294 -0.4088 -0.4088 -0.3480 -0.3480 -0.2015 -0.2015 -0.1558 -0.1558 -0.0841 -0.0841 -0.0604 -0.0604 0.0119 0.0119 0.1183 0.1183 0.1369 0.1369 0.1632 0.1632 0.1986 0.1986 0.4304 0.4304 0.4573 0.4573 0.4956 0.4956 0.5347 0.5347 0.6696 0.6696 0.8077 0.8077 0.9890 0.9890 1.1135 1.1135 1.2560 1.2560 1.2998 1.2998 1.3470 1.3470 1.3865 1.3865 1.5558 1.5558 1.5947 1.5947 1.6791 1.6791 1.7185 1.7185 5.7130 5.7130 5.7553 5.7553 5.8275 5.8275 5.8354 5.8354 5.8778 5.8778 5.9038 5.9038 6.2286 6.2286 6.2619 6.2619 6.7607 6.7607 6.7998 6.7998 8.0183 8.0183 8.0729 8.0729 8.1435 8.1435 8.1753 8.1753 9.1167 9.1167 9.9895 9.9895 10.0400 10.0400 10.3347 10.3347 10.4994 10.4994 10.7828 10.7828 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 0.9968 0.9968 0.9942 0.9942 0.8846 0.8846 0.5322 0.5322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3191-0.8906 ( 24575 PWs) bands (ev): -72.8258 -72.8258 -72.8250 -72.8250 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5634 -20.5634 -20.5175 -20.5175 -19.0176 -19.0176 -18.9632 -18.9632 -18.9036 -18.9036 -18.8665 -18.8665 -18.6464 -18.6464 -18.6179 -18.6179 -18.5693 -18.5693 -18.5496 -18.5496 -18.4376 -18.4376 -18.4317 -18.4317 -17.8414 -17.8414 -17.8181 -17.8181 -17.5538 -17.5538 -17.5480 -17.5480 -5.3406 -5.3406 -5.2457 -5.2457 -4.5426 -4.5426 -4.4768 -4.4768 -4.4335 -4.4335 -4.2989 -4.2989 -2.3392 -2.3392 -2.2028 -2.2028 -1.9157 -1.9157 -1.8107 -1.8107 -1.5544 -1.5544 -1.5409 -1.5409 -1.3502 -1.3502 -1.0957 -1.0957 -1.0726 -1.0726 -1.0045 -1.0045 -0.8642 -0.8642 -0.8003 -0.8003 -0.7845 -0.7845 -0.7111 -0.7111 -0.5562 -0.5562 -0.3934 -0.3934 -0.3605 -0.3605 -0.3221 -0.3221 -0.1530 -0.1530 -0.1273 -0.1273 0.0341 0.0341 0.0758 0.0758 0.1023 0.1023 0.2023 0.2023 0.2539 0.2539 0.3365 0.3365 0.4094 0.4094 0.4250 0.4250 0.4634 0.4634 0.5406 0.5406 0.6036 0.6036 0.7960 0.7960 1.0626 1.0626 1.1079 1.1079 1.1230 1.1230 1.2053 1.2053 1.2792 1.2792 1.3551 1.3551 1.3797 1.3797 1.4085 1.4085 1.6940 1.6940 1.7139 1.7139 5.6761 5.6761 5.7759 5.7759 5.8137 5.8137 5.8227 5.8227 5.8717 5.8717 5.8881 5.8881 6.2578 6.2578 6.2794 6.2794 6.8115 6.8115 6.8340 6.8340 8.0098 8.0098 8.0408 8.0408 8.1523 8.1523 8.1677 8.1677 9.7365 9.7365 9.8372 9.8372 10.0215 10.0215 10.4185 10.4185 10.6953 10.6953 10.9304 10.9304 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 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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 k = 0.0000 0.3191-0.5298 ( 24592 PWs) bands (ev): -72.8257 -72.8257 -72.8256 -72.8256 -42.6385 -42.6385 -42.6385 -42.6385 -41.5465 -41.5465 -41.5465 -41.5465 -41.2463 -41.2463 -41.2463 -41.2463 -20.5646 -20.5646 -20.5176 -20.5176 -19.0220 -19.0220 -18.9881 -18.9881 -18.9123 -18.9123 -18.8631 -18.8631 -18.5984 -18.5984 -18.5866 -18.5866 -18.5586 -18.5586 -18.5563 -18.5563 -18.4580 -18.4580 -18.4450 -18.4450 -17.8013 -17.8013 -17.7852 -17.7852 -17.6009 -17.6009 -17.5936 -17.5936 -5.3442 -5.3442 -5.2411 -5.2411 -4.5502 -4.5502 -4.4762 -4.4762 -4.4233 -4.4233 -4.2971 -4.2971 -2.3395 -2.3395 -2.2118 -2.2118 -1.9999 -1.9999 -1.8700 -1.8700 -1.3982 -1.3982 -1.3477 -1.3477 -1.3070 -1.3070 -0.9627 -0.9627 -0.9529 -0.9529 -0.8714 -0.8714 -0.8404 -0.8404 -0.7732 -0.7732 -0.7572 -0.7572 -0.7512 -0.7512 -0.5868 -0.5868 -0.5616 -0.5616 -0.4286 -0.4286 -0.3889 -0.3889 -0.2104 -0.2104 -0.1505 -0.1505 0.0102 0.0102 0.1070 0.1070 0.1214 0.1214 0.2083 0.2083 0.3209 0.3209 0.4003 0.4003 0.4173 0.4173 0.4795 0.4795 0.5558 0.5558 0.6093 0.6093 0.6586 0.6586 0.6741 0.6741 0.7758 0.7758 0.7966 0.7966 1.0757 1.0757 1.1646 1.1646 1.2101 1.2101 1.3101 1.3101 1.3862 1.3862 1.4609 1.4609 1.6138 1.6138 1.6578 1.6578 5.7024 5.7024 5.7861 5.7861 5.8262 5.8262 5.8537 5.8537 5.9031 5.9031 5.9136 5.9136 6.3327 6.3327 6.3621 6.3621 6.8524 6.8524 6.8714 6.8714 7.9858 7.9858 8.0169 8.0169 8.1553 8.1553 8.1767 8.1767 9.6332 9.6332 9.7638 9.7638 10.0071 10.0071 10.5441 10.5441 10.9071 10.9071 10.9745 10.9745 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 0.9998 0.9998 0.9971 0.9971 0.9782 0.9782 0.5439 0.5439 0.3564 0.3564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6381 0.3379 ( 24566 PWs) bands (ev): -72.8252 -72.8252 -72.8251 -72.8251 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5646 -20.5646 -20.5176 -20.5176 -19.0371 -19.0371 -18.9858 -18.9858 -18.9094 -18.9094 -18.8625 -18.8625 -18.5810 -18.5810 -18.5708 -18.5708 -18.5547 -18.5547 -18.5464 -18.5464 -18.4752 -18.4752 -18.4653 -18.4653 -17.8010 -17.8010 -17.7854 -17.7854 -17.6025 -17.6025 -17.5923 -17.5923 -5.3442 -5.3442 -5.2412 -5.2412 -4.5504 -4.5504 -4.4765 -4.4765 -4.4234 -4.4234 -4.2972 -4.2972 -2.3575 -2.3575 -2.1986 -2.1986 -1.9835 -1.9835 -1.8413 -1.8413 -1.4672 -1.4672 -1.4047 -1.4047 -1.1870 -1.1870 -1.1194 -1.1194 -0.9597 -0.9597 -0.8463 -0.8463 -0.8250 -0.8250 -0.7993 -0.7993 -0.6517 -0.6517 -0.6397 -0.6397 -0.5836 -0.5836 -0.5461 -0.5461 -0.4599 -0.4599 -0.4044 -0.4044 -0.2918 -0.2918 -0.1863 -0.1863 0.0324 0.0324 0.0763 0.0763 0.0829 0.0829 0.2942 0.2942 0.3187 0.3187 0.3443 0.3443 0.3563 0.3563 0.5395 0.5395 0.6206 0.6206 0.6381 0.6381 0.6512 0.6512 0.6833 0.6833 0.7878 0.7878 0.7925 0.7925 1.0668 1.0668 1.1706 1.1706 1.1986 1.1986 1.3142 1.3142 1.3988 1.3988 1.4948 1.4948 1.5351 1.5351 1.6582 1.6582 5.7015 5.7015 5.7853 5.7853 5.8301 5.8301 5.8499 5.8499 5.9010 5.9010 5.9060 5.9060 6.3429 6.3429 6.3725 6.3725 6.8577 6.8577 6.8671 6.8671 7.9871 7.9871 8.0142 8.0142 8.1545 8.1545 8.1832 8.1832 9.7001 9.7001 9.7690 9.7690 10.2298 10.2298 10.3057 10.3057 10.8306 10.8306 10.9460 10.9460 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 0.9961 0.9961 0.9834 0.9834 0.5815 0.5815 0.4905 0.4905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6381 0.6987 ( 24576 PWs) bands (ev): -72.8258 -72.8258 -72.8251 -72.8251 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5634 -20.5634 -20.5175 -20.5175 -19.0256 -19.0256 -18.9685 -18.9685 -18.9058 -18.9058 -18.8631 -18.8631 -18.6250 -18.6250 -18.6043 -18.6043 -18.5678 -18.5678 -18.5493 -18.5493 -18.4507 -18.4507 -18.4431 -18.4431 -17.8398 -17.8398 -17.8199 -17.8199 -17.5536 -17.5536 -17.5481 -17.5481 -5.3406 -5.3406 -5.2458 -5.2458 -4.5425 -4.5425 -4.4769 -4.4769 -4.4337 -4.4337 -4.2990 -4.2990 -2.3419 -2.3419 -2.2042 -2.2042 -1.9332 -1.9332 -1.8177 -1.8177 -1.5375 -1.5375 -1.5276 -1.5276 -1.3494 -1.3494 -1.0967 -1.0967 -1.0615 -1.0615 -0.9951 -0.9951 -0.8783 -0.8783 -0.7956 -0.7956 -0.7729 -0.7729 -0.7029 -0.7029 -0.5637 -0.5637 -0.3983 -0.3983 -0.3657 -0.3657 -0.3140 -0.3140 -0.1809 -0.1809 -0.1455 -0.1455 0.0324 0.0324 0.0726 0.0726 0.1080 0.1080 0.2211 0.2211 0.2510 0.2510 0.3098 0.3098 0.3836 0.3836 0.4664 0.4664 0.5042 0.5042 0.5343 0.5343 0.5748 0.5748 0.7993 0.7993 1.0556 1.0556 1.1307 1.1307 1.1383 1.1383 1.2032 1.2032 1.3154 1.3154 1.3361 1.3361 1.3495 1.3495 1.3844 1.3844 1.7040 1.7040 1.7182 1.7182 5.6746 5.6746 5.7776 5.7776 5.8098 5.8098 5.8190 5.8190 5.8697 5.8697 5.8874 5.8874 6.2648 6.2648 6.2862 6.2862 6.8096 6.8096 6.8340 6.8340 8.0083 8.0083 8.0401 8.0401 8.1508 8.1508 8.1740 8.1740 9.7370 9.7370 9.8171 9.8171 10.0360 10.0360 10.4375 10.4375 10.7516 10.7516 10.8985 10.8985 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 0.9991 0.9991 0.9983 0.9983 0.9330 0.9330 0.7905 0.7905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6381-0.3837 ( 24536 PWs) bands (ev): -72.8254 -72.8254 -72.8239 -72.8239 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2462 -41.2462 -20.5621 -20.5621 -20.5174 -20.5174 -19.0161 -19.0161 -18.9488 -18.9488 -18.8809 -18.8809 -18.8799 -18.8799 -18.6673 -18.6673 -18.6401 -18.6401 -18.5738 -18.5738 -18.5457 -18.5457 -18.4345 -18.4345 -18.4306 -18.4306 -17.8699 -17.8699 -17.8428 -17.8428 -17.5157 -17.5157 -17.5133 -17.5133 -5.3371 -5.3371 -5.2504 -5.2504 -4.5348 -4.5348 -4.4773 -4.4773 -4.4438 -4.4438 -4.3006 -4.3006 -2.3189 -2.3189 -2.2133 -2.2133 -1.8364 -1.8364 -1.8041 -1.8041 -1.6228 -1.6228 -1.5763 -1.5763 -1.3962 -1.3962 -1.1595 -1.1595 -1.1509 -1.1509 -1.0961 -1.0961 -1.0830 -1.0830 -0.9999 -0.9999 -0.7853 -0.7853 -0.7505 -0.7505 -0.4542 -0.4542 -0.3518 -0.3518 -0.3139 -0.3139 -0.2079 -0.2079 -0.1152 -0.1152 -0.0714 -0.0714 0.0248 0.0248 0.0856 0.0856 0.1324 0.1324 0.2141 0.2141 0.2788 0.2788 0.3043 0.3043 0.3908 0.3908 0.4778 0.4778 0.5173 0.5173 0.6101 0.6101 0.6470 0.6470 0.8331 0.8331 1.0040 1.0040 1.0584 1.0584 1.1069 1.1069 1.1848 1.1848 1.3025 1.3025 1.3666 1.3666 1.5537 1.5537 1.5778 1.5778 1.7725 1.7725 1.7906 1.7906 5.6751 5.6751 5.7429 5.7429 5.7625 5.7625 5.7756 5.7756 5.8775 5.8775 5.8948 5.8948 6.1742 6.1742 6.1896 6.1896 6.7854 6.7854 6.8002 6.8002 8.0204 8.0204 8.0748 8.0748 8.1471 8.1471 8.1659 8.1659 9.8701 9.8701 9.9830 9.9830 9.9894 9.9894 10.2966 10.2966 10.5025 10.5025 10.8239 10.8239 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 0.9999 0.9999 0.8869 0.8869 0.6878 0.6878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 24606 PWs) bands (ev): -72.8263 -72.8263 -72.8256 -72.8256 -42.6385 -42.6385 -42.6385 -42.6385 -41.5465 -41.5465 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5576 -20.5576 -20.5313 -20.5313 -19.0880 -19.0880 -19.0669 -19.0669 -18.8530 -18.8530 -18.8469 -18.8469 -18.6180 -18.6180 -18.6000 -18.6000 -18.5360 -18.5360 -18.5264 -18.5264 -18.4220 -18.4220 -18.4209 -18.4209 -17.8594 -17.8594 -17.8509 -17.8509 -17.5235 -17.5235 -17.5212 -17.5212 -5.3251 -5.3251 -5.2654 -5.2654 -4.5289 -4.5289 -4.4661 -4.4661 -4.4275 -4.4275 -4.3715 -4.3715 -2.4921 -2.4921 -2.3807 -2.3807 -1.9252 -1.9252 -1.8024 -1.8024 -1.2869 -1.2869 -1.1637 -1.1637 -1.1127 -1.1127 -1.0617 -1.0617 -1.0529 -1.0529 -1.0410 -1.0410 -0.9877 -0.9877 -0.8487 -0.8487 -0.7811 -0.7811 -0.6597 -0.6597 -0.5715 -0.5715 -0.5606 -0.5606 -0.4782 -0.4782 -0.4517 -0.4517 -0.3404 -0.3404 -0.1738 -0.1738 -0.1022 -0.1022 -0.0385 -0.0385 0.0684 0.0684 0.0741 0.0741 0.1474 0.1474 0.1710 0.1710 0.3377 0.3377 0.3591 0.3591 0.6008 0.6008 0.6405 0.6405 0.6494 0.6494 0.7781 0.7781 1.0015 1.0015 1.1376 1.1376 1.2588 1.2588 1.2657 1.2657 1.4863 1.4863 1.5324 1.5324 1.5717 1.5717 1.5993 1.5993 1.6123 1.6123 1.6582 1.6582 5.7869 5.7869 5.8214 5.8214 5.8256 5.8256 5.8785 5.8785 5.9258 5.9258 5.9372 5.9372 6.2993 6.2993 6.3215 6.3215 6.8740 6.8740 6.8999 6.8999 7.9915 7.9915 8.0194 8.0194 8.1365 8.1365 8.1571 8.1571 9.0434 9.0434 9.9296 9.9296 10.0581 10.0581 10.1126 10.1126 10.3385 10.3385 10.4903 10.4903 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 0.9998 0.9998 0.9979 0.9979 0.9972 0.9972 0.8790 0.8790 0.1832 0.1832 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3608 ( 24576 PWs) bands (ev): -72.8256 -72.8256 -72.8251 -72.8251 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5553 -20.5553 -20.5304 -20.5304 -19.0522 -19.0522 -19.0278 -19.0278 -18.8593 -18.8593 -18.8447 -18.8447 -18.6302 -18.6302 -18.6156 -18.6156 -18.5574 -18.5574 -18.5498 -18.5498 -18.4257 -18.4257 -18.4237 -18.4237 -17.8322 -17.8322 -17.8235 -17.8235 -17.5579 -17.5579 -17.5537 -17.5537 -5.3206 -5.3206 -5.2649 -5.2649 -4.5171 -4.5171 -4.4685 -4.4685 -4.4267 -4.4267 -4.3649 -4.3649 -2.3507 -2.3507 -2.2127 -2.2127 -1.9367 -1.9367 -1.7984 -1.7984 -1.3149 -1.3149 -1.2874 -1.2874 -1.1686 -1.1686 -1.1154 -1.1154 -1.0596 -1.0596 -0.9962 -0.9962 -0.9653 -0.9653 -0.8185 -0.8185 -0.8052 -0.8052 -0.6894 -0.6894 -0.5986 -0.5986 -0.5296 -0.5296 -0.4027 -0.4027 -0.3727 -0.3727 -0.3205 -0.3205 -0.1443 -0.1443 -0.0680 -0.0680 -0.0309 -0.0309 -0.0125 -0.0125 0.0994 0.0994 0.2335 0.2335 0.2596 0.2596 0.3193 0.3193 0.4478 0.4478 0.6008 0.6008 0.6116 0.6116 0.6490 0.6490 0.7606 0.7606 1.0267 1.0267 1.1015 1.1015 1.2242 1.2242 1.2510 1.2510 1.2610 1.2610 1.2949 1.2949 1.5132 1.5132 1.5308 1.5308 1.5811 1.5811 1.6164 1.6164 5.7717 5.7717 5.8099 5.8099 5.8387 5.8387 5.8633 5.8633 5.9203 5.9203 5.9279 5.9279 6.3205 6.3205 6.3406 6.3406 6.9439 6.9439 6.9617 6.9617 7.9710 7.9710 7.9969 7.9969 8.1446 8.1446 8.1608 8.1608 9.4455 9.4455 9.8987 9.8987 9.9829 9.9829 10.3132 10.3132 10.5647 10.5647 10.7146 10.7146 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 0.9999 0.9999 0.9991 0.9991 0.9927 0.9927 0.9571 0.9571 0.2521 0.2521 0.1618 0.1618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.7216 ( 24600 PWs) bands (ev): -72.8262 -72.8262 -72.8255 -72.8255 -42.6385 -42.6385 -42.6385 -42.6385 -41.5465 -41.5465 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5530 -20.5530 -20.5295 -20.5295 -19.0042 -19.0042 -18.9821 -18.9821 -18.8684 -18.8684 -18.8439 -18.8439 -18.6592 -18.6592 -18.6426 -18.6426 -18.5715 -18.5715 -18.5684 -18.5684 -18.4277 -18.4277 -18.4265 -18.4265 -17.7973 -17.7973 -17.7877 -17.7877 -17.5993 -17.5993 -17.5952 -17.5952 -5.3162 -5.3162 -5.2645 -5.2645 -4.5058 -4.5058 -4.4712 -4.4712 -4.4242 -4.4242 -4.3588 -4.3588 -2.1778 -2.1778 -2.0380 -2.0380 -1.9067 -1.9067 -1.7711 -1.7711 -1.4919 -1.4919 -1.4647 -1.4647 -1.2010 -1.2010 -1.1454 -1.1454 -0.9900 -0.9900 -0.9206 -0.9206 -0.9085 -0.9085 -0.7922 -0.7922 -0.6626 -0.6626 -0.6544 -0.6544 -0.5931 -0.5931 -0.5869 -0.5869 -0.4038 -0.4038 -0.3981 -0.3981 -0.2832 -0.2832 -0.2329 -0.2329 -0.1400 -0.1400 -0.0776 -0.0776 0.0331 0.0331 0.1190 0.1190 0.3426 0.3426 0.3815 0.3815 0.5133 0.5133 0.5319 0.5319 0.5871 0.5871 0.6251 0.6251 0.6614 0.6614 0.6987 0.6987 0.8278 0.8278 0.8332 0.8332 1.0624 1.0624 1.1197 1.1197 1.2287 1.2287 1.2775 1.2775 1.5042 1.5042 1.5170 1.5170 1.5500 1.5500 1.5748 1.5748 5.7487 5.7487 5.8064 5.8064 5.8382 5.8382 5.8458 5.8458 5.9102 5.9102 5.9162 5.9162 6.3394 6.3394 6.3526 6.3526 7.0018 7.0018 7.0154 7.0154 7.9577 7.9577 7.9668 7.9668 8.1552 8.1552 8.1623 8.1623 9.7674 9.7674 9.7958 9.7958 10.3335 10.3335 10.5839 10.5839 10.7926 10.7926 11.0119 11.0119 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 0.9993 0.9993 0.9929 0.9929 0.9877 0.9877 0.4151 0.4151 0.3127 0.3127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3191-0.1689 ( 24576 PWs) bands (ev): -72.8256 -72.8256 -72.8251 -72.8251 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5553 -20.5553 -20.5304 -20.5304 -19.0571 -19.0571 -19.0328 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5.8613 5.8613 5.9158 5.9158 5.9242 5.9242 6.3299 6.3299 6.3483 6.3483 6.9429 6.9429 6.9614 6.9614 7.9694 7.9694 7.9953 7.9953 8.1467 8.1467 8.1648 8.1648 9.4471 9.4471 9.8812 9.8812 9.9746 9.9746 10.3683 10.3683 10.5834 10.5834 10.7134 10.7134 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 0.9990 0.9990 0.9933 0.9933 0.9627 0.9627 0.3197 0.3197 0.2014 0.2014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3191 0.1919 ( 24550 PWs) bands (ev): -72.8251 -72.8251 -72.8247 -72.8247 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5543 -20.5543 -20.5300 -20.5300 -19.0477 -19.0477 -19.0164 -19.0164 -18.8594 -18.8594 -18.8424 -18.8424 -18.6533 -18.6533 -18.6314 -18.6314 -18.5529 -18.5529 -18.5428 -18.5428 -18.4279 -18.4279 -18.4265 -18.4265 -17.8600 -17.8600 -17.8507 -17.8507 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10.0346 10.3057 10.3057 10.4485 10.4485 10.5954 10.5954 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 0.9992 0.9992 0.9984 0.9984 0.9939 0.9939 0.8780 0.8780 0.4658 0.4658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3191-0.8906 ( 24566 PWs) bands (ev): -72.8254 -72.8254 -72.8250 -72.8250 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5521 -20.5521 -20.5291 -20.5291 -18.9943 -18.9943 -18.9692 -18.9692 -18.8672 -18.8672 -18.8426 -18.8426 -18.6899 -18.6899 -18.6629 -18.6629 -18.5659 -18.5659 -18.5579 -18.5579 -18.4316 -18.4316 -18.4275 -18.4275 -17.8350 -17.8350 -17.8232 -17.8232 -17.5528 -17.5528 -17.5489 -17.5489 -5.3146 -5.3146 -5.2670 -5.2670 -4.5023 -4.5023 -4.4734 -4.4734 -4.4298 -4.4298 -4.3580 -4.3580 -2.1506 -2.1506 -2.0066 -2.0066 -1.8944 -1.8944 -1.7704 -1.7704 -1.5586 -1.5586 -1.5471 -1.5471 -1.3141 -1.3141 -1.1779 -1.1779 -1.0917 -1.0917 -0.9785 -0.9785 -0.9264 -0.9264 -0.8501 -0.8501 -0.8079 -0.8079 -0.7362 -0.7362 -0.7185 -0.7185 -0.5997 -0.5997 -0.3014 -0.3014 -0.2778 -0.2778 -0.2020 -0.2020 -0.1319 -0.1319 -0.0464 -0.0464 -0.0263 -0.0263 0.0730 0.0730 0.2078 0.2078 0.3103 0.3103 0.3373 0.3373 0.3983 0.3983 0.4313 0.4313 0.5421 0.5421 0.6028 0.6028 0.6159 0.6159 0.7619 0.7619 1.0459 1.0459 1.0750 1.0750 1.1951 1.1951 1.2054 1.2054 1.2705 1.2705 1.2992 1.2992 1.3790 1.3790 1.4014 1.4014 1.7004 1.7004 1.7104 1.7104 5.7324 5.7324 5.8033 5.8033 5.8167 5.8167 5.8256 5.8256 5.8776 5.8776 5.8903 5.8903 6.2658 6.2658 6.2752 6.2752 6.9564 6.9564 6.9833 6.9833 7.9791 7.9791 7.9965 7.9965 8.1477 8.1477 8.1591 8.1591 9.8248 9.8248 9.8462 9.8462 10.2116 10.2116 10.5929 10.5929 10.6999 10.6999 10.9815 10.9815 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 0.9995 0.9995 0.9985 0.9985 0.9972 0.9972 0.8862 0.8862 0.7537 0.7537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3191-0.5298 ( 24575 PWs) bands (ev): -72.8256 -72.8256 -72.8250 -72.8250 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5531 -20.5531 -20.5295 -20.5295 -19.0072 -19.0072 -18.9917 -18.9917 -18.8695 -18.8695 -18.8431 -18.8431 -18.6424 -18.6424 -18.6316 -18.6316 -18.5683 -18.5683 -18.5626 -18.5626 -18.4423 -18.4423 -18.4355 -18.4355 -17.7966 -17.7966 -17.7885 -17.7885 -17.5991 -17.5991 -17.5954 -17.5954 -5.3162 -5.3162 -5.2645 -5.2645 -4.5064 -4.5064 -4.4704 -4.4704 -4.4244 -4.4244 -4.3587 -4.3587 -2.1731 -2.1731 -2.0775 -2.0775 -1.9060 -1.9060 -1.8111 -1.8111 -1.4245 -1.4245 -1.3976 -1.3976 -1.2358 -1.2358 -1.0892 -1.0892 -0.9722 -0.9722 -0.9196 -0.9196 -0.8501 -0.8501 -0.7668 -0.7668 -0.7533 -0.7533 -0.7386 -0.7386 -0.6463 -0.6463 -0.6280 -0.6280 -0.4346 -0.4346 -0.4221 -0.4221 -0.2490 -0.2490 -0.2154 -0.2154 -0.0720 -0.0720 -0.0631 -0.0631 0.0301 0.0301 0.1747 0.1747 0.3281 0.3281 0.3736 0.3736 0.5266 0.5266 0.5445 0.5445 0.6103 0.6103 0.6347 0.6347 0.6633 0.6633 0.6818 0.6818 0.7845 0.7845 0.7959 0.7959 1.0698 1.0698 1.1240 1.1240 1.2303 1.2303 1.2791 1.2791 1.4103 1.4103 1.4497 1.4497 1.6288 1.6288 1.6509 1.6509 5.7524 5.7524 5.8091 5.8091 5.8405 5.8405 5.8465 5.8465 5.9147 5.9147 5.9200 5.9200 6.3465 6.3465 6.3587 6.3587 7.0000 7.0000 7.0164 7.0164 7.9514 7.9514 7.9697 7.9697 8.1547 8.1547 8.1674 8.1674 9.7131 9.7131 9.7719 9.7719 10.2260 10.2260 10.6731 10.6731 10.9333 10.9333 11.0771 11.0771 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 0.9992 0.9992 0.9916 0.9916 0.9871 0.9871 0.3371 0.3371 0.2568 0.2568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6381 0.3379 ( 24594 PWs) bands (ev): -72.8259 -72.8259 -72.8254 -72.8254 -42.6385 -42.6385 -42.6385 -42.6385 -41.5465 -41.5465 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5530 -20.5530 -20.5295 -20.5295 -19.0186 -19.0186 -18.9942 -18.9942 -18.8679 -18.8679 -18.8432 -18.8432 -18.6240 -18.6240 -18.6182 -18.6182 -18.5659 -18.5659 -18.5576 -18.5576 -18.4539 -18.4539 -18.4505 -18.4505 -17.7964 -17.7964 -17.7886 -17.7886 -17.5999 -17.5999 -17.5948 -17.5948 -5.3162 -5.3162 -5.2646 -5.2646 -4.5058 -4.5058 -4.4714 -4.4714 -4.4244 -4.4244 -4.3590 -4.3590 -2.1877 -2.1877 -2.0522 -2.0522 -1.9171 -1.9171 -1.7774 -1.7774 -1.4694 -1.4694 -1.4359 -1.4359 -1.1878 -1.1878 -1.1421 -1.1421 -0.9399 -0.9399 -0.9352 -0.9352 -0.8860 -0.8860 -0.8143 -0.8143 -0.6783 -0.6783 -0.6569 -0.6569 -0.6123 -0.6123 -0.5734 -0.5734 -0.4470 -0.4470 -0.4196 -0.4196 -0.2739 -0.2739 -0.2566 -0.2566 -0.1604 -0.1604 -0.0993 -0.0993 0.0402 0.0402 0.1277 0.1277 0.3441 0.3441 0.3883 0.3883 0.5544 0.5544 0.5806 0.5806 0.6337 0.6337 0.6454 0.6454 0.6680 0.6680 0.6921 0.6921 0.7902 0.7902 0.7930 0.7930 1.0709 1.0709 1.1269 1.1269 1.2220 1.2220 1.2727 1.2727 1.4298 1.4298 1.4766 1.4766 1.5743 1.5743 1.6344 1.6344 5.7452 5.7452 5.8085 5.8085 5.8355 5.8355 5.8431 5.8431 5.9023 5.9023 5.9094 5.9094 6.3559 6.3559 6.3686 6.3686 7.0007 7.0007 7.0163 7.0163 7.9533 7.9533 7.9662 7.9662 8.1582 8.1582 8.1698 8.1698 9.7520 9.7520 9.7773 9.7773 10.4369 10.4369 10.6333 10.6333 10.8309 10.8309 10.9609 10.9609 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 0.9992 0.9992 0.9942 0.9942 0.9899 0.9899 0.5589 0.5589 0.4287 0.4287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6381 0.6987 ( 24564 PWs) bands (ev): -72.8254 -72.8254 -72.8250 -72.8250 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2463 -41.2463 -20.5521 -20.5521 -20.5291 -20.5291 -19.0025 -19.0025 -18.9759 -18.9759 -18.8679 -18.8679 -18.8417 -18.8417 -18.6740 -18.6740 -18.6497 -18.6497 -18.5601 -18.5601 -18.5555 -18.5555 -18.4431 -18.4431 -18.4385 -18.4385 -17.8343 -17.8343 -17.8240 -17.8240 -17.5528 -17.5528 -17.5489 -17.5489 -5.3146 -5.3146 -5.2671 -5.2671 -4.5024 -4.5024 -4.4734 -4.4734 -4.4299 -4.4299 -4.3581 -4.3581 -2.1581 -2.1581 -2.0128 -2.0128 -1.9054 -1.9054 -1.7738 -1.7738 -1.5436 -1.5436 -1.5329 -1.5329 -1.3137 -1.3137 -1.1680 -1.1680 -1.0783 -1.0783 -0.9709 -0.9709 -0.9257 -0.9257 -0.8550 -0.8550 -0.8216 -0.8216 -0.7308 -0.7308 -0.7068 -0.7068 -0.6170 -0.6170 -0.3069 -0.3069 -0.2775 -0.2775 -0.2075 -0.2075 -0.1475 -0.1475 -0.0588 -0.0588 -0.0357 -0.0357 0.0970 0.0970 0.2101 0.2101 0.2942 0.2942 0.3057 0.3057 0.4297 0.4297 0.4545 0.4545 0.5437 0.5437 0.5748 0.5748 0.6420 0.6420 0.7584 0.7584 1.0544 1.0544 1.1062 1.1062 1.1561 1.1561 1.2202 1.2202 1.2764 1.2764 1.3121 1.3121 1.3508 1.3508 1.3857 1.3857 1.7076 1.7076 1.7149 1.7149 5.7311 5.7311 5.8001 5.8001 5.8137 5.8137 5.8238 5.8238 5.8751 5.8751 5.8898 5.8898 6.2742 6.2742 6.2844 6.2844 6.9556 6.9556 6.9829 6.9829 7.9777 7.9777 7.9952 7.9952 8.1496 8.1496 8.1627 8.1627 9.8206 9.8206 9.8322 9.8322 10.2323 10.2323 10.6089 10.6089 10.7592 10.7592 10.9668 10.9668 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 0.9996 0.9996 0.9988 0.9988 0.9975 0.9975 0.9031 0.9031 0.7608 0.7608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6381-0.3837 ( 24558 PWs) bands (ev): -72.8255 -72.8255 -72.8249 -72.8249 -42.6385 -42.6385 -42.6385 -42.6385 -41.5464 -41.5464 -41.5464 -41.5464 -41.2463 -41.2463 -41.2462 -41.2462 -20.5511 -20.5511 -20.5287 -20.5287 -18.9851 -18.9851 -18.9542 -18.9542 -18.8610 -18.8610 -18.8437 -18.8437 -18.7184 -18.7184 -18.6855 -18.6855 -18.5604 -18.5604 -18.5512 -18.5512 -18.4329 -18.4329 -18.4310 -18.4310 -17.8624 -17.8624 -17.8488 -17.8488 -17.5151 -17.5151 -17.5139 -17.5139 -5.3130 -5.3130 -5.2697 -5.2697 -4.4988 -4.4988 -4.4759 -4.4759 -4.4350 -4.4350 -4.3575 -4.3575 -2.1108 -2.1108 -1.9859 -1.9859 -1.8514 -1.8514 -1.7759 -1.7759 -1.6160 -1.6160 -1.5916 -1.5916 -1.3569 -1.3569 -1.2501 -1.2501 -1.1555 -1.1555 -1.0799 -1.0799 -1.0257 -1.0257 -1.0151 -1.0151 -0.9229 -0.9229 -0.7980 -0.7980 -0.7059 -0.7059 -0.6981 -0.6981 -0.2997 -0.2997 -0.1993 -0.1993 -0.0461 -0.0461 -0.0050 -0.0050 0.0507 0.0507 0.0942 0.0942 0.1871 0.1871 0.2270 0.2270 0.2525 0.2525 0.3486 0.3486 0.4226 0.4226 0.4820 0.4820 0.5371 0.5371 0.5614 0.5614 0.6198 0.6198 0.7921 0.7921 1.0022 1.0022 1.0443 1.0443 1.1637 1.1637 1.1725 1.1725 1.2961 1.2961 1.3010 1.3010 1.5589 1.5589 1.5716 1.5716 1.7767 1.7767 1.7858 1.7858 5.7173 5.7173 5.7560 5.7560 5.7663 5.7663 5.8100 5.8100 5.8625 5.8625 5.8989 5.8989 6.1759 6.1759 6.1867 6.1867 6.9227 6.9227 6.9545 6.9545 7.9982 7.9982 8.0281 8.0281 8.1406 8.1406 8.1557 8.1557 9.9038 9.9038 9.9625 9.9625 10.1998 10.1998 10.5531 10.5531 10.5855 10.5855 10.7532 10.7532 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 0.9991 0.9991 0.9592 0.9592 0.6183 0.6183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9055 ev ! total energy = -1231.06213524 Ry Harris-Foulkes estimate = -1231.06213524 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -769.30154151 Ry hartree contribution = 462.78423495 Ry xc contribution = -231.89632339 Ry ewald contribution = -692.64616672 Ry smearing contrib. (-TS) = -0.00233857 Ry convergence has been achieved in 18 iterations Writing output data file RbZrMnF7.save init_run : 8.80s CPU 8.96s WALL ( 1 calls) electrons : 405.20s CPU 408.34s WALL ( 1 calls) Called by init_run: wfcinit : 8.26s CPU 8.37s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 352.09s CPU 354.68s WALL ( 18 calls) sum_band : 51.25s CPU 51.74s WALL ( 18 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.12s CPU 0.12s WALL ( 19 calls) newd : 1.64s CPU 1.67s WALL ( 19 calls) mix_rho : 0.14s CPU 0.14s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.91s WALL ( 740 calls) cegterg : 342.09s CPU 344.55s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.88s WALL ( 360 calls) addusdens : 1.01s CPU 1.00s WALL ( 18 calls) Called by *egterg: h_psi : 216.93s CPU 219.40s WALL ( 1403 calls) s_psi : 16.24s CPU 16.21s WALL ( 1403 calls) g_psi : 0.44s CPU 0.39s WALL ( 1023 calls) cdiaghg : 64.51s CPU 64.78s WALL ( 1383 calls) cegterg:over : 17.56s CPU 17.56s WALL ( 1023 calls) cegterg:upda : 13.08s CPU 13.10s WALL ( 1023 calls) cegterg:last : 6.32s CPU 6.34s WALL ( 360 calls) cdiaghg:chol : 2.74s CPU 2.90s WALL ( 1383 calls) cdiaghg:inve : 2.40s CPU 2.29s WALL ( 1383 calls) cdiaghg:para : 4.80s CPU 4.89s WALL ( 2766 calls) Called by h_psi: h_psi:vloc : 179.71s CPU 181.98s WALL ( 1403 calls) h_psi:vnl : 36.10s CPU 36.25s WALL ( 1403 calls) add_vuspsi : 17.50s CPU 17.56s WALL ( 1403 calls) General routines calbec : 26.32s CPU 26.47s WALL ( 1763 calls) fft : 0.23s CPU 0.25s WALL ( 357 calls) fftw : 211.30s CPU 213.71s WALL ( 751320 calls) Parallel routines fft_scatter : 123.74s CPU 125.24s WALL ( 751677 calls) PWSCF : 7m11.03s CPU 7m18.23s WALL This run was terminated on: 20:29:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=