Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:12:40 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 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 39 38 10 2269 2218 322 Max 40 39 11 2275 2239 331 Sum 2847 2807 783 163553 160507 23551 bravais-lattice index = 14 lattice parameter (alat) = 10.7129 a.u. unit-cell volume = 1660.3553 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.712857 celldm(2)= 0.958017 celldm(3)= 1.694077 celldm(4)= 0.554617 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 0.958017 0.000000 ) a(3) = ( 0.000000 0.939564 1.409652 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.043823 -0.695731 ) b(3) = ( 0.000000 0.000000 0.709395 ) PseudoPot. # 1 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. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 PseudoPot. # 3 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 Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4697820 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7048258 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4697820 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7048258 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2364650), wk = 0.0333333 k( 3) = ( 0.0000000 0.2087645 -0.1391461), wk = 0.0333333 k( 4) = ( 0.0000000 0.2087645 0.0973189), wk = 0.0333333 k( 5) = ( 0.0000000 0.2087645 -0.3756112), wk = 0.0333333 k( 6) = ( 0.0000000 0.4175290 -0.2782923), wk = 0.0333333 k( 7) = ( 0.0000000 0.4175290 -0.0418273), wk = 0.0333333 k( 8) = ( 0.0000000 0.4175290 -0.5147573), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2364650), wk = 0.0666667 k( 11) = ( 0.2500000 0.2087645 -0.1391461), wk = 0.0666667 k( 12) = ( 0.2500000 0.2087645 0.0973189), wk = 0.0666667 k( 13) = ( 0.2500000 0.2087645 -0.3756112), wk = 0.0666667 k( 14) = ( 0.2500000 0.4175290 -0.2782923), wk = 0.0666667 k( 15) = ( 0.2500000 0.4175290 -0.0418273), wk = 0.0666667 k( 16) = ( 0.2500000 0.4175290 -0.5147573), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2364650), wk = 0.0333333 k( 19) = ( -0.5000000 0.2087645 -0.1391461), wk = 0.0333333 k( 20) = ( -0.5000000 0.2087645 0.0973189), wk = 0.0333333 k( 21) = ( -0.5000000 0.2087645 -0.3756112), wk = 0.0333333 k( 22) = ( -0.5000000 0.4175290 -0.2782923), wk = 0.0333333 k( 23) = ( -0.5000000 0.4175290 -0.0418273), wk = 0.0333333 k( 24) = ( -0.5000000 0.4175290 -0.5147573), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 163553 G-vectors FFT dimensions: ( 64, 60, 108) Smooth grid: 160507 G-vectors FFT dimensions: ( 64, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.84 Mb ( 598, 202) NL pseudopotentials 1.46 Mb ( 299, 320) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2270) G-vector shells 0.02 Mb ( 2207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.37 Mb ( 598, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.97 Mb ( 320, 2, 202) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 167.96121, renormalised to 168.00000 Starting wfc are 196 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 10.9 secs per-process dynamical memory: 86.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 46.6 secs total energy = -1578.12623768 Ry Harris-Foulkes estimate = -1580.74264125 Ry estimated scf accuracy < 3.48049008 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 83.3 secs total energy = -1573.82249582 Ry Harris-Foulkes estimate = -1583.81598156 Ry estimated scf accuracy < 38.00107205 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 118.3 secs total energy = -1579.85725086 Ry Harris-Foulkes estimate = -1580.32328252 Ry estimated scf accuracy < 1.81142706 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.1 total cpu time spent up to now is 144.4 secs total energy = -1579.92172484 Ry Harris-Foulkes estimate = -1580.03314783 Ry estimated scf accuracy < 0.79366709 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 168.2 secs total energy = -1579.90790772 Ry Harris-Foulkes estimate = -1579.99195315 Ry estimated scf accuracy < 0.55773147 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 192.7 secs total energy = -1579.88515558 Ry Harris-Foulkes estimate = -1579.96324656 Ry estimated scf accuracy < 0.46964189 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 218.2 secs total energy = -1579.90836685 Ry Harris-Foulkes estimate = -1579.91945944 Ry estimated scf accuracy < 0.16352021 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-05, avg # of iterations = 1.8 total cpu time spent up to now is 244.2 secs total energy = -1579.90873720 Ry Harris-Foulkes estimate = -1579.91308251 Ry estimated scf accuracy < 0.04813167 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 2.5 total cpu time spent up to now is 270.3 secs total energy = -1579.90571671 Ry Harris-Foulkes estimate = -1579.91203931 Ry estimated scf accuracy < 0.05600504 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 1.5 total cpu time spent up to now is 294.5 secs total energy = -1579.90744794 Ry Harris-Foulkes estimate = -1579.90913487 Ry estimated scf accuracy < 0.02479182 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 1.8 total cpu time spent up to now is 319.3 secs total energy = -1579.90738810 Ry Harris-Foulkes estimate = -1579.90871256 Ry estimated scf accuracy < 0.02010286 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.6 total cpu time spent up to now is 344.1 secs total energy = -1579.90778042 Ry Harris-Foulkes estimate = -1579.90818398 Ry estimated scf accuracy < 0.00625482 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 3.2 total cpu time spent up to now is 372.3 secs total energy = -1579.90793870 Ry Harris-Foulkes estimate = -1579.90800582 Ry estimated scf accuracy < 0.00138881 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-07, avg # of iterations = 1.4 total cpu time spent up to now is 397.0 secs total energy = -1579.90791324 Ry Harris-Foulkes estimate = -1579.90796170 Ry estimated scf accuracy < 0.00066118 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 421.1 secs total energy = -1579.90793467 Ry Harris-Foulkes estimate = -1579.90793624 Ry estimated scf accuracy < 0.00001496 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-09, avg # of iterations = 1.0 total cpu time spent up to now is 445.2 secs total energy = -1579.90793478 Ry Harris-Foulkes estimate = -1579.90793554 Ry estimated scf accuracy < 0.00000872 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 469.2 secs total energy = -1579.90793517 Ry Harris-Foulkes estimate = -1579.90793529 Ry estimated scf accuracy < 0.00000096 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-10, avg # of iterations = 2.5 total cpu time spent up to now is 496.4 secs total energy = -1579.90793524 Ry Harris-Foulkes estimate = -1579.90793525 Ry estimated scf accuracy < 0.00000015 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-11, avg # of iterations = 2.5 total cpu time spent up to now is 524.3 secs total energy = -1579.90793525 Ry Harris-Foulkes estimate = -1579.90793525 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.2 total cpu time spent up to now is 550.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20087 PWs) bands (ev): -74.0832 -74.0832 -74.0803 -74.0803 -45.8356 -45.8356 -45.8354 -45.8354 -45.8347 -45.8347 -45.8344 -45.8344 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5540 -42.5540 -42.5539 -42.5539 -18.9709 -18.9709 -18.9700 -18.9700 -18.7167 -18.7167 -18.6783 -18.6783 -18.4625 -18.4625 -18.4438 -18.4438 -18.4282 -18.4282 -18.3695 -18.3695 -18.3466 -18.3466 -18.3262 -18.3262 -18.2897 -18.2897 -18.2647 -18.2647 -17.8597 -17.8597 -17.8489 -17.8489 -17.8109 -17.8109 -17.7506 -17.7506 -17.7037 -17.7037 -17.6938 -17.6938 -17.6794 -17.6794 -17.6408 -17.6408 -17.6109 -17.6109 -17.5923 -17.5923 -17.5189 -17.5189 -17.4596 -17.4596 -17.4109 -17.4109 -17.3879 -17.3879 -17.2826 -17.2826 -17.2746 -17.2746 -17.1727 -17.1727 -17.1623 -17.1623 -1.8447 -1.8447 -1.8133 -1.8133 -1.4349 -1.4349 -1.3228 -1.3228 -1.1706 -1.1706 -1.1546 -1.1546 -1.0020 -1.0020 -0.9904 -0.9904 -0.8799 -0.8799 -0.8024 -0.8024 -0.7291 -0.7291 -0.6469 -0.6469 -0.6284 -0.6284 -0.5936 -0.5936 -0.5837 -0.5837 -0.4348 -0.4348 -0.3982 -0.3982 -0.2046 -0.2046 0.1654 0.1654 0.3008 0.3008 0.3583 0.3583 0.5433 0.5433 0.5471 0.5471 0.7536 0.7536 0.7724 0.7724 0.8058 0.8058 0.8528 0.8528 0.9003 0.9003 0.9417 0.9417 0.9830 0.9830 1.0312 1.0312 1.0534 1.0534 1.0594 1.0594 1.0980 1.0980 1.1320 1.1320 1.1700 1.1700 5.1835 5.1835 5.2188 5.2188 5.2265 5.2265 5.2640 5.2640 5.2957 5.2957 5.3341 5.3341 6.8435 6.8435 6.9869 6.9869 7.5264 7.5264 7.5346 7.5346 8.4273 8.4273 11.3827 11.3827 11.4346 11.4346 13.1390 13.1390 13.2380 13.2380 13.3480 13.3480 14.0477 14.0477 14.6249 14.6250 14.6527 14.6527 14.7610 14.7610 14.9550 14.9550 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 0.9996 0.9996 0.9945 0.9945 0.9904 0.9904 0.8676 0.8676 0.3881 0.3881 0.0363 0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2365 ( 20043 PWs) bands (ev): -74.0808 -74.0808 -74.0807 -74.0807 -45.8356 -45.8356 -45.8354 -45.8354 -45.8346 -45.8346 -45.8345 -45.8345 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -18.9760 -18.9760 -18.9754 -18.9754 -18.7010 -18.7010 -18.6818 -18.6818 -18.4668 -18.4668 -18.4610 -18.4610 -18.4274 -18.4274 -18.4089 -18.4089 -18.3526 -18.3526 -18.3422 -18.3422 -18.2341 -18.2341 -18.2257 -18.2257 -17.8559 -17.8559 -17.8506 -17.8506 -17.7978 -17.7978 -17.7678 -17.7678 -17.6998 -17.6998 -17.6950 -17.6950 -17.6718 -17.6718 -17.6540 -17.6540 -17.5971 -17.5971 -17.5811 -17.5811 -17.5220 -17.5220 -17.4887 -17.4887 -17.3966 -17.3966 -17.3873 -17.3873 -17.2770 -17.2770 -17.2722 -17.2722 -17.1831 -17.1831 -17.1776 -17.1776 -1.8296 -1.8296 -1.8130 -1.8130 -1.3991 -1.3991 -1.3438 -1.3438 -1.1427 -1.1427 -1.1224 -1.1224 -1.0146 -1.0146 -1.0002 -1.0002 -0.8337 -0.8337 -0.8184 -0.8184 -0.7771 -0.7771 -0.7377 -0.7377 -0.6461 -0.6461 -0.6140 -0.6140 -0.4884 -0.4884 -0.4559 -0.4559 -0.3531 -0.3531 -0.3250 -0.3250 0.2824 0.2824 0.3826 0.3826 0.4612 0.4612 0.5517 0.5517 0.6011 0.6011 0.6477 0.6477 0.7518 0.7518 0.7724 0.7724 0.8194 0.8194 0.8496 0.8496 0.8861 0.8861 0.9073 0.9073 1.0146 1.0146 1.0517 1.0517 1.0756 1.0756 1.1031 1.1031 1.1718 1.1718 1.1853 1.1853 5.2042 5.2042 5.2238 5.2238 5.2392 5.2392 5.2576 5.2576 5.3021 5.3021 5.3231 5.3231 6.9018 6.9018 6.9702 6.9702 7.5305 7.5305 7.5424 7.5424 8.8271 8.8271 9.9225 9.9225 13.0074 13.0074 13.2709 13.2709 13.3302 13.3302 13.5927 13.5927 13.7666 13.7666 14.0033 14.0033 14.2219 14.2219 14.5952 14.5952 14.9977 14.9978 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 0.9981 0.9981 0.9921 0.9921 0.9758 0.9758 0.9129 0.9129 0.2845 0.2845 0.0780 0.0780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.1391 ( 20044 PWs) bands (ev): -74.0820 -74.0820 -74.0795 -74.0795 -45.8355 -45.8355 -45.8353 -45.8353 -45.8347 -45.8347 -45.8345 -45.8345 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5538 -42.5538 -18.9864 -18.9864 -18.9849 -18.9849 -18.6947 -18.6947 -18.6585 -18.6585 -18.4864 -18.4864 -18.4754 -18.4754 -18.4306 -18.4306 -18.3790 -18.3790 -18.3436 -18.3436 -18.3041 -18.3041 -18.2718 -18.2718 -18.2571 -18.2571 -17.8538 -17.8538 -17.8400 -17.8400 -17.8019 -17.8019 -17.7458 -17.7458 -17.7031 -17.7031 -17.6797 -17.6797 -17.6659 -17.6659 -17.6523 -17.6523 -17.5959 -17.5959 -17.5803 -17.5803 -17.5325 -17.5325 -17.4839 -17.4839 -17.4044 -17.4044 -17.3959 -17.3959 -17.2837 -17.2837 -17.2809 -17.2809 -17.1824 -17.1824 -17.1726 -17.1726 -1.8104 -1.8104 -1.7872 -1.7872 -1.3670 -1.3670 -1.2983 -1.2983 -1.1775 -1.1775 -1.1473 -1.1473 -1.0235 -1.0235 -1.0103 -1.0103 -0.8842 -0.8842 -0.8503 -0.8503 -0.7265 -0.7265 -0.6666 -0.6666 -0.6511 -0.6511 -0.5896 -0.5896 -0.4783 -0.4783 -0.4568 -0.4568 -0.3727 -0.3727 -0.3453 -0.3453 0.2346 0.2346 0.2840 0.2840 0.4502 0.4502 0.5887 0.5887 0.6138 0.6138 0.6863 0.6863 0.7277 0.7277 0.7512 0.7512 0.8424 0.8424 0.8668 0.8668 0.8869 0.8869 0.9216 0.9216 0.9874 0.9874 1.0060 1.0060 1.0797 1.0797 1.1015 1.1015 1.1738 1.1738 1.1831 1.1831 5.2048 5.2048 5.2239 5.2239 5.2402 5.2402 5.2645 5.2645 5.2996 5.2996 5.3262 5.3262 6.8806 6.8806 6.9782 6.9782 7.5149 7.5149 7.5282 7.5282 8.8929 8.8929 10.6997 10.6997 12.1973 12.1973 12.6381 12.6381 13.2817 13.2817 13.4720 13.4720 13.8174 13.8174 14.2424 14.2424 14.3379 14.3379 14.6437 14.6437 15.1492 15.1492 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 0.9980 0.9980 0.9921 0.9921 0.9740 0.9740 0.8628 0.8628 0.3232 0.3232 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088 0.0973 ( 20096 PWs) bands (ev): -74.0833 -74.0833 -74.0807 -74.0807 -45.8355 -45.8355 -45.8353 -45.8353 -45.8347 -45.8347 -45.8345 -45.8345 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7620 -42.7620 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -18.9853 -18.9853 -18.9842 -18.9842 -18.6925 -18.6925 -18.6584 -18.6584 -18.4881 -18.4881 -18.4600 -18.4600 -18.4226 -18.4226 -18.3942 -18.3942 -18.3772 -18.3772 -18.3038 -18.3038 -18.2757 -18.2757 -18.2289 -18.2289 -17.8543 -17.8543 -17.8407 -17.8407 -17.8007 -17.8007 -17.7468 -17.7468 -17.7014 -17.7014 -17.6823 -17.6823 -17.6649 -17.6649 -17.6434 -17.6434 -17.6114 -17.6114 -17.6034 -17.6034 -17.5053 -17.5053 -17.4761 -17.4761 -17.4154 -17.4154 -17.3956 -17.3956 -17.2900 -17.2900 -17.2826 -17.2826 -17.1763 -17.1763 -17.1666 -17.1666 -1.8220 -1.8220 -1.7689 -1.7689 -1.3647 -1.3647 -1.2993 -1.2993 -1.1447 -1.1447 -1.1364 -1.1364 -1.0473 -1.0473 -1.0273 -1.0273 -0.8989 -0.8989 -0.8950 -0.8950 -0.7515 -0.7515 -0.7003 -0.7003 -0.6245 -0.6245 -0.5968 -0.5968 -0.5167 -0.5167 -0.4912 -0.4912 -0.3107 -0.3107 -0.2483 -0.2483 0.3018 0.3018 0.3735 0.3735 0.4516 0.4516 0.4965 0.4965 0.5166 0.5166 0.6660 0.6660 0.7358 0.7358 0.7690 0.7690 0.7974 0.7974 0.8314 0.8314 0.9436 0.9436 0.9888 0.9888 1.0004 1.0004 1.0229 1.0229 1.0814 1.0814 1.0933 1.0933 1.1404 1.1404 1.1788 1.1788 5.2002 5.2002 5.2262 5.2262 5.2328 5.2328 5.2540 5.2540 5.2970 5.2970 5.3224 5.3224 6.8694 6.8694 6.9692 6.9692 7.5089 7.5089 7.5165 7.5165 8.8441 8.8441 10.9979 10.9979 12.2055 12.2055 12.2252 12.2252 13.2020 13.2020 13.6835 13.6835 13.8219 13.8219 14.3603 14.3603 14.3734 14.3734 14.5745 14.5745 15.0576 15.0577 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 0.9986 0.9986 0.9906 0.9906 0.9848 0.9848 0.9316 0.9316 0.3653 0.3653 0.0820 0.0820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.3756 ( 20063 PWs) bands (ev): -74.0818 -74.0818 -74.0807 -74.0807 -45.8354 -45.8354 -45.8354 -45.8354 -45.8347 -45.8347 -45.8346 -45.8346 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -18.9907 -18.9907 -18.9893 -18.9893 -18.6733 -18.6733 -18.6694 -18.6694 -18.4993 -18.4993 -18.4572 -18.4572 -18.4307 -18.4307 -18.4217 -18.4217 -18.3794 -18.3794 -18.2996 -18.2996 -18.2446 -18.2446 -18.2051 -18.2051 -17.8522 -17.8522 -17.8395 -17.8395 -17.7904 -17.7904 -17.7607 -17.7607 -17.7004 -17.7004 -17.6759 -17.6759 -17.6639 -17.6639 -17.6520 -17.6520 -17.6009 -17.6009 -17.5872 -17.5872 -17.5143 -17.5143 -17.4917 -17.4917 -17.4053 -17.4053 -17.3952 -17.3952 -17.2872 -17.2872 -17.2808 -17.2808 -17.1900 -17.1900 -17.1813 -17.1813 -1.8093 -1.8093 -1.7781 -1.7781 -1.3413 -1.3413 -1.3243 -1.3243 -1.2017 -1.2017 -1.0936 -1.0936 -0.9829 -0.9829 -0.9715 -0.9715 -0.9147 -0.9147 -0.8378 -0.8378 -0.7779 -0.7779 -0.7220 -0.7220 -0.6370 -0.6370 -0.6246 -0.6246 -0.5114 -0.5114 -0.4816 -0.4816 -0.3104 -0.3104 -0.2797 -0.2797 0.3137 0.3137 0.3445 0.3445 0.4584 0.4584 0.4701 0.4701 0.5569 0.5569 0.5902 0.5902 0.7316 0.7316 0.7492 0.7492 0.7992 0.7992 0.8629 0.8629 0.8898 0.8898 0.9256 0.9256 1.0408 1.0408 1.0560 1.0560 1.0701 1.0701 1.0882 1.0882 1.1846 1.1846 1.1879 1.1879 5.2185 5.2185 5.2240 5.2240 5.2396 5.2396 5.2498 5.2498 5.3037 5.3037 5.3104 5.3104 6.9367 6.9367 6.9383 6.9383 7.5125 7.5125 7.5286 7.5286 9.5014 9.5014 9.6975 9.6975 12.5753 12.5753 12.6954 12.6954 13.7157 13.7157 13.7491 13.7491 13.9189 13.9189 13.9420 13.9420 14.1183 14.1183 14.2920 14.2920 15.2993 15.2994 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 0.9946 0.9946 0.9919 0.9919 0.9752 0.9752 0.9487 0.9487 0.2614 0.2614 0.1774 0.1774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4175-0.2783 ( 20050 PWs) bands (ev): -74.0812 -74.0812 -74.0807 -74.0807 -45.8352 -45.8352 -45.8352 -45.8352 -45.8349 -45.8349 -45.8348 -45.8348 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -19.0090 -19.0090 -19.0062 -19.0062 -18.6520 -18.6520 -18.6292 -18.6292 -18.5364 -18.5364 -18.4914 -18.4914 -18.4338 -18.4338 -18.4005 -18.4005 -18.3661 -18.3661 -18.2706 -18.2706 -18.2631 -18.2631 -18.2244 -18.2244 -17.8482 -17.8482 -17.8202 -17.8202 -17.7875 -17.7875 -17.7260 -17.7260 -17.6882 -17.6882 -17.6722 -17.6722 -17.6560 -17.6560 -17.6347 -17.6347 -17.6196 -17.6196 -17.5808 -17.5808 -17.5306 -17.5306 -17.4747 -17.4747 -17.4226 -17.4226 -17.4133 -17.4133 -17.3028 -17.3028 -17.2936 -17.2936 -17.1946 -17.1946 -17.1809 -17.1809 -1.7710 -1.7710 -1.7593 -1.7593 -1.3236 -1.3236 -1.3138 -1.3138 -1.1456 -1.1456 -1.0311 -1.0311 -1.0141 -1.0141 -0.9708 -0.9708 -0.8879 -0.8879 -0.8838 -0.8838 -0.7625 -0.7625 -0.6557 -0.6557 -0.6116 -0.6116 -0.5947 -0.5947 -0.5370 -0.5370 -0.5165 -0.5165 -0.2948 -0.2948 -0.2660 -0.2660 0.1177 0.1177 0.1619 0.1619 0.3207 0.3207 0.4359 0.4359 0.5440 0.5440 0.6642 0.6642 0.7519 0.7519 0.7683 0.7683 0.8195 0.8195 0.9303 0.9303 0.9486 0.9486 0.9719 0.9719 0.9756 0.9756 1.0047 1.0047 1.0666 1.0666 1.0934 1.0934 1.1862 1.1862 1.1966 1.1966 5.2038 5.2038 5.2286 5.2286 5.2443 5.2443 5.2609 5.2609 5.3020 5.3020 5.3237 5.3237 6.9134 6.9134 6.9581 6.9581 7.4833 7.4833 7.5126 7.5126 10.0978 10.0978 10.6757 10.6757 11.2932 11.2932 11.6821 11.6821 13.8108 13.8108 14.0607 14.0607 14.1572 14.1572 14.2831 14.2831 14.3203 14.3203 14.5676 14.5676 14.7772 14.7772 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 0.9982 0.9982 0.9888 0.9888 0.9654 0.9654 0.8911 0.8911 0.2856 0.2856 0.0750 0.0750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4175-0.0418 ( 20110 PWs) bands (ev): -74.0829 -74.0829 -74.0818 -74.0818 -45.8353 -45.8353 -45.8351 -45.8351 -45.8349 -45.8349 -45.8347 -45.8347 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7620 -42.7620 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -19.0029 -19.0029 -19.0020 -19.0020 -18.6577 -18.6577 -18.6309 -18.6309 -18.5201 -18.5201 -18.5104 -18.5104 -18.4180 -18.4180 -18.3809 -18.3809 -18.3345 -18.3345 -18.3195 -18.3195 -18.2618 -18.2618 -18.2521 -18.2521 -17.8413 -17.8413 -17.8345 -17.8345 -17.7802 -17.7802 -17.7382 -17.7382 -17.6837 -17.6837 -17.6742 -17.6742 -17.6589 -17.6589 -17.6404 -17.6404 -17.5967 -17.5967 -17.5941 -17.5941 -17.5235 -17.5235 -17.5059 -17.5059 -17.4156 -17.4156 -17.4117 -17.4117 -17.2951 -17.2951 -17.2941 -17.2941 -17.1774 -17.1774 -17.1721 -17.1721 -1.7674 -1.7674 -1.7429 -1.7429 -1.2805 -1.2805 -1.2441 -1.2441 -1.1856 -1.1856 -1.1045 -1.1045 -1.0494 -1.0494 -1.0219 -1.0219 -0.9603 -0.9603 -0.9208 -0.9208 -0.7325 -0.7325 -0.7136 -0.7136 -0.6507 -0.6507 -0.6144 -0.6144 -0.5196 -0.5196 -0.5128 -0.5128 -0.2840 -0.2840 -0.2765 -0.2765 0.3204 0.3204 0.3604 0.3604 0.4361 0.4361 0.5196 0.5196 0.6166 0.6166 0.6369 0.6369 0.6769 0.6769 0.7384 0.7384 0.7671 0.7671 0.8088 0.8088 0.8651 0.8651 0.9065 0.9065 1.0053 1.0053 1.0295 1.0295 1.0729 1.0729 1.0848 1.0848 1.1752 1.1752 1.1848 1.1848 5.2174 5.2174 5.2268 5.2268 5.2388 5.2388 5.2506 5.2506 5.3023 5.3023 5.3119 5.3119 6.8987 6.8987 6.9423 6.9423 7.4859 7.4859 7.4918 7.4918 9.6742 9.6742 10.8943 10.8943 11.8392 11.8392 12.4293 12.4293 12.7104 12.7104 13.1278 13.1278 13.9169 13.9169 14.1840 14.1840 14.4627 14.4628 14.6930 14.6934 14.8283 14.8283 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 0.9950 0.9950 0.9901 0.9901 0.9765 0.9765 0.9457 0.9457 0.2807 0.2807 0.1615 0.1615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4175-0.5148 ( 20035 PWs) bands (ev): -74.0805 -74.0805 -74.0803 -74.0803 -45.8353 -45.8353 -45.8351 -45.8351 -45.8349 -45.8349 -45.8348 -45.8348 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -19.0069 -19.0069 -19.0042 -19.0042 -18.6435 -18.6435 -18.6392 -18.6392 -18.5304 -18.5304 -18.4953 -18.4953 -18.4218 -18.4218 -18.3954 -18.3954 -18.3847 -18.3847 -18.2755 -18.2755 -18.2652 -18.2652 -18.2218 -18.2218 -17.8472 -17.8472 -17.8249 -17.8249 -17.7753 -17.7753 -17.7440 -17.7440 -17.6806 -17.6806 -17.6736 -17.6736 -17.6486 -17.6486 -17.6378 -17.6378 -17.6240 -17.6240 -17.5952 -17.5952 -17.5146 -17.5146 -17.4818 -17.4818 -17.4257 -17.4257 -17.4130 -17.4130 -17.3027 -17.3027 -17.2945 -17.2945 -17.1859 -17.1859 -17.1752 -17.1752 -1.7773 -1.7773 -1.7393 -1.7393 -1.3013 -1.3013 -1.2717 -1.2717 -1.2129 -1.2129 -1.0459 -1.0459 -1.0389 -1.0389 -0.9113 -0.9113 -0.9023 -0.9023 -0.8963 -0.8963 -0.7764 -0.7764 -0.7555 -0.7555 -0.7174 -0.7174 -0.5913 -0.5913 -0.5062 -0.5062 -0.4870 -0.4870 -0.2637 -0.2637 -0.2544 -0.2544 0.2675 0.2675 0.2822 0.2822 0.3500 0.3500 0.4563 0.4563 0.5431 0.5431 0.5707 0.5707 0.7289 0.7289 0.7631 0.7631 0.7712 0.7712 0.8611 0.8611 0.9429 0.9429 0.9752 0.9752 1.0233 1.0233 1.0388 1.0388 1.0554 1.0554 1.0797 1.0797 1.1783 1.1783 1.1849 1.1849 5.2210 5.2210 5.2265 5.2265 5.2483 5.2483 5.2585 5.2585 5.3102 5.3102 5.3203 5.3203 6.9267 6.9267 6.9287 6.9287 7.4819 7.4819 7.5097 7.5097 9.9101 9.9101 10.9464 10.9464 11.1766 11.1766 12.0689 12.0689 13.2479 13.2479 13.8569 13.8569 14.0069 14.0069 14.3156 14.3156 14.3583 14.3583 14.5880 14.5880 14.7879 14.7879 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 0.9935 0.9935 0.9903 0.9903 0.9538 0.9538 0.9074 0.9074 0.1791 0.1791 0.0942 0.0942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20079 PWs) bands (ev): -74.0829 -74.0829 -74.0805 -74.0805 -45.8355 -45.8355 -45.8352 -45.8352 -45.8348 -45.8348 -45.8346 -45.8346 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7620 -42.7620 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -18.9961 -18.9961 -18.9909 -18.9909 -18.6655 -18.6655 -18.6588 -18.6588 -18.4941 -18.4941 -18.4319 -18.4319 -18.4169 -18.4169 -18.4010 -18.4010 -18.3465 -18.3465 -18.3385 -18.3385 -18.2955 -18.2955 -18.2436 -18.2436 -17.8447 -17.8447 -17.8228 -17.8228 -17.8061 -17.8061 -17.7489 -17.7489 -17.6929 -17.6929 -17.6794 -17.6794 -17.6646 -17.6646 -17.6360 -17.6360 -17.6087 -17.6087 -17.5945 -17.5945 -17.5334 -17.5334 -17.4860 -17.4860 -17.4161 -17.4161 -17.3978 -17.3978 -17.2892 -17.2892 -17.2849 -17.2849 -17.1768 -17.1768 -17.1685 -17.1685 -1.7761 -1.7761 -1.7571 -1.7571 -1.2835 -1.2835 -1.2709 -1.2709 -1.2445 -1.2445 -1.1116 -1.1116 -1.0435 -1.0435 -0.9952 -0.9952 -0.9080 -0.9080 -0.8342 -0.8342 -0.7314 -0.7314 -0.6590 -0.6590 -0.6517 -0.6517 -0.5534 -0.5534 -0.4928 -0.4928 -0.4456 -0.4456 -0.3639 -0.3639 -0.3216 -0.3216 0.3322 0.3322 0.3524 0.3524 0.4087 0.4087 0.4677 0.4677 0.5317 0.5317 0.5879 0.5879 0.6714 0.6714 0.6868 0.6868 0.7549 0.7549 0.8482 0.8482 0.8818 0.8818 0.9829 0.9829 0.9933 0.9933 1.0171 1.0171 1.1032 1.1032 1.1262 1.1262 1.1523 1.1523 1.1950 1.1950 5.2082 5.2082 5.2349 5.2349 5.2401 5.2401 5.2718 5.2718 5.3070 5.3070 5.3309 5.3309 6.8789 6.8789 6.9746 6.9746 7.4881 7.4881 7.5006 7.5006 8.8947 8.8947 11.6378 11.6378 11.6619 11.6619 11.7302 11.7302 13.3359 13.3359 13.5015 13.5015 13.6251 13.6251 14.1454 14.1454 14.8312 14.8312 15.1692 15.1692 15.1776 15.1776 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 0.9975 0.9975 0.9822 0.9822 0.9742 0.9742 0.7860 0.7860 0.2163 0.2163 0.0458 0.0458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2365 ( 20068 PWs) bands (ev): -74.0817 -74.0817 -74.0811 -74.0811 -45.8354 -45.8354 -45.8353 -45.8353 -45.8347 -45.8347 -45.8346 -45.8346 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -18.9997 -18.9997 -18.9970 -18.9970 -18.6556 -18.6556 -18.6529 -18.6529 -18.5098 -18.5098 -18.4831 -18.4831 -18.4098 -18.4098 -18.3832 -18.3832 -18.3428 -18.3428 -18.3305 -18.3305 -18.2723 -18.2723 -18.2363 -18.2363 -17.8397 -17.8397 -17.8270 -17.8270 -17.7949 -17.7949 -17.7565 -17.7565 -17.6877 -17.6877 -17.6793 -17.6793 -17.6658 -17.6658 -17.6458 -17.6458 -17.5992 -17.5992 -17.5842 -17.5842 -17.5286 -17.5286 -17.4956 -17.4956 -17.4140 -17.4140 -17.3976 -17.3976 -17.2878 -17.2878 -17.2837 -17.2837 -17.1882 -17.1882 -17.1831 -17.1831 -1.7704 -1.7704 -1.7597 -1.7597 -1.2901 -1.2901 -1.2808 -1.2808 -1.2259 -1.2259 -1.1430 -1.1430 -1.0050 -1.0050 -0.9148 -0.9148 -0.8701 -0.8701 -0.7990 -0.7990 -0.7396 -0.7396 -0.7112 -0.7112 -0.6113 -0.6113 -0.5650 -0.5650 -0.5088 -0.5088 -0.4656 -0.4656 -0.3906 -0.3906 -0.3651 -0.3651 0.2001 0.2001 0.3659 0.3659 0.4631 0.4631 0.5004 0.5004 0.5354 0.5354 0.5751 0.5751 0.6601 0.6601 0.6884 0.6884 0.7575 0.7575 0.8342 0.8342 0.8975 0.8975 0.9601 0.9601 0.9804 0.9804 1.0479 1.0479 1.0888 1.0888 1.1148 1.1148 1.1778 1.1778 1.1977 1.1977 5.2154 5.2154 5.2324 5.2324 5.2474 5.2474 5.2602 5.2602 5.3121 5.3121 5.3261 5.3261 6.9217 6.9217 6.9684 6.9684 7.4921 7.4921 7.4999 7.4999 9.2641 9.2641 10.2783 10.2783 11.8669 11.8669 12.4690 12.4690 13.2484 13.2484 13.8297 13.8297 14.2555 14.2555 14.4062 14.4062 14.5044 14.5044 14.6125 14.6125 15.0177 15.0177 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 0.9957 0.9957 0.9852 0.9852 0.9567 0.9567 0.8965 0.8965 0.1598 0.1598 0.0638 0.0638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.1391 ( 20082 PWs) bands (ev): -74.0821 -74.0821 -74.0814 -74.0814 -45.8354 -45.8354 -45.8352 -45.8352 -45.8348 -45.8348 -45.8347 -45.8347 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7620 -42.7620 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -19.0064 -19.0064 -18.9708 -18.9708 -18.6952 -18.6952 -18.6382 -18.6382 -18.5091 -18.5091 -18.4632 -18.4632 -18.4306 -18.4306 -18.4012 -18.4012 -18.3511 -18.3511 -18.3286 -18.3286 -18.2626 -18.2626 -18.2209 -18.2209 -17.8397 -17.8397 -17.8298 -17.8298 -17.7985 -17.7985 -17.7532 -17.7532 -17.6944 -17.6944 -17.6720 -17.6720 -17.6645 -17.6645 -17.6480 -17.6480 -17.6079 -17.6079 -17.5793 -17.5793 -17.5362 -17.5362 -17.4899 -17.4899 -17.4118 -17.4118 -17.3951 -17.3951 -17.2883 -17.2883 -17.2826 -17.2826 -17.1842 -17.1842 -17.1766 -17.1766 -1.7856 -1.7856 -1.7200 -1.7200 -1.3265 -1.3265 -1.2693 -1.2693 -1.1982 -1.1982 -1.1261 -1.1261 -1.0603 -1.0603 -0.9908 -0.9908 -0.9004 -0.9004 -0.7944 -0.7944 -0.7181 -0.7181 -0.6695 -0.6695 -0.6069 -0.6069 -0.5522 -0.5522 -0.4851 -0.4851 -0.4542 -0.4542 -0.3638 -0.3638 -0.3140 -0.3140 0.2872 0.2872 0.3236 0.3236 0.4345 0.4345 0.4834 0.4834 0.5396 0.5396 0.5508 0.5508 0.6175 0.6175 0.6954 0.6954 0.7250 0.7250 0.8312 0.8312 0.8658 0.8658 0.9452 0.9452 1.0000 1.0000 1.0472 1.0472 1.0902 1.0902 1.1155 1.1155 1.1707 1.1707 1.1962 1.1962 5.2157 5.2157 5.2379 5.2379 5.2428 5.2428 5.2671 5.2671 5.3070 5.3070 5.3269 5.3269 6.9037 6.9037 6.9704 6.9704 7.4628 7.4628 7.4778 7.4778 9.3237 9.3237 11.0283 11.0283 11.8858 11.8858 12.4928 12.4928 12.9296 12.9296 13.0290 13.0290 13.6928 13.6928 14.0192 14.0192 14.4332 14.4332 14.8290 14.8290 15.1408 15.1409 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 0.9956 0.9956 0.9780 0.9780 0.9689 0.9689 0.8390 0.8390 0.2170 0.2170 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088 0.0973 ( 20065 PWs) bands (ev): -74.0823 -74.0823 -74.0803 -74.0803 -45.8354 -45.8354 -45.8352 -45.8352 -45.8348 -45.8348 -45.8346 -45.8346 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7620 -42.7620 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -19.0068 -19.0068 -18.9679 -18.9679 -18.6938 -18.6938 -18.6389 -18.6389 -18.4976 -18.4976 -18.4645 -18.4645 -18.4388 -18.4388 -18.4039 -18.4039 -18.3594 -18.3594 -18.3297 -18.3297 -18.2787 -18.2787 -18.1950 -18.1950 -17.8436 -17.8436 -17.8258 -17.8258 -17.8039 -17.8039 -17.7503 -17.7503 -17.6958 -17.6958 -17.6773 -17.6773 -17.6611 -17.6611 -17.6391 -17.6391 -17.6098 -17.6098 -17.5979 -17.5979 -17.5202 -17.5202 -17.4939 -17.4939 -17.4134 -17.4134 -17.3983 -17.3983 -17.2921 -17.2921 -17.2826 -17.2826 -17.1800 -17.1800 -17.1694 -17.1694 -1.7891 -1.7891 -1.7150 -1.7150 -1.3290 -1.3290 -1.2851 -1.2851 -1.1906 -1.1906 -1.1571 -1.1571 -1.0413 -1.0413 -0.9577 -0.9577 -0.9090 -0.9090 -0.8142 -0.8142 -0.7138 -0.7138 -0.6381 -0.6381 -0.5896 -0.5896 -0.5735 -0.5735 -0.5150 -0.5150 -0.4765 -0.4765 -0.3412 -0.3412 -0.3138 -0.3138 0.2563 0.2563 0.3804 0.3804 0.4221 0.4221 0.4871 0.4871 0.4985 0.4985 0.5751 0.5751 0.6351 0.6351 0.6930 0.6930 0.7614 0.7614 0.7947 0.7947 0.9135 0.9135 0.9397 0.9397 0.9986 0.9986 1.0557 1.0557 1.0731 1.0731 1.1150 1.1150 1.1512 1.1512 1.1902 1.1902 5.2139 5.2139 5.2345 5.2345 5.2520 5.2520 5.2626 5.2626 5.3127 5.3127 5.3272 5.3272 6.8985 6.8985 6.9609 6.9609 7.4636 7.4636 7.4768 7.4768 9.2902 9.2902 11.2760 11.2760 11.8664 11.8664 12.4646 12.4646 12.6009 12.6009 13.0920 13.0920 13.8224 13.8224 14.0784 14.0784 14.3344 14.3344 14.9387 14.9387 15.0980 15.0981 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 0.9962 0.9962 0.9828 0.9828 0.9404 0.9404 0.8786 0.8786 0.1542 0.1542 0.0589 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.3756 ( 20052 PWs) bands (ev): -74.0812 -74.0812 -74.0808 -74.0808 -45.8353 -45.8353 -45.8353 -45.8353 -45.8348 -45.8348 -45.8347 -45.8347 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -19.0113 -19.0113 -18.9740 -18.9740 -18.6910 -18.6910 -18.6297 -18.6297 -18.5133 -18.5133 -18.4978 -18.4978 -18.4453 -18.4453 -18.3843 -18.3843 -18.3522 -18.3522 -18.2989 -18.2989 -18.2562 -18.2562 -18.2181 -18.2181 -17.8402 -17.8402 -17.8246 -17.8246 -17.7932 -17.7932 -17.7628 -17.7628 -17.6906 -17.6906 -17.6782 -17.6782 -17.6573 -17.6573 -17.6438 -17.6438 -17.6172 -17.6172 -17.5716 -17.5716 -17.5171 -17.5171 -17.4969 -17.4969 -17.4145 -17.4145 -17.3967 -17.3967 -17.2913 -17.2913 -17.2824 -17.2824 -17.1941 -17.1941 -17.1860 -17.1860 -1.7801 -1.7801 -1.7230 -1.7230 -1.3254 -1.3254 -1.3059 -1.3059 -1.1631 -1.1631 -1.1294 -1.1294 -1.0235 -1.0235 -0.9030 -0.9030 -0.8515 -0.8515 -0.8001 -0.8001 -0.7320 -0.7320 -0.6847 -0.6847 -0.6269 -0.6269 -0.5462 -0.5462 -0.5186 -0.5186 -0.4902 -0.4902 -0.4064 -0.4064 -0.3182 -0.3182 0.2211 0.2211 0.3171 0.3171 0.4637 0.4637 0.4880 0.4880 0.5304 0.5304 0.5963 0.5963 0.6278 0.6278 0.6602 0.6602 0.7363 0.7363 0.7940 0.7940 0.8840 0.8840 0.9637 0.9637 1.0018 1.0018 1.0346 1.0346 1.0885 1.0885 1.1067 1.1067 1.1887 1.1887 1.1960 1.1960 5.2266 5.2266 5.2344 5.2344 5.2503 5.2503 5.2577 5.2577 5.3144 5.3144 5.3206 5.3206 6.9480 6.9480 6.9522 6.9522 7.4705 7.4705 7.4782 7.4782 9.9049 9.9049 10.0568 10.0568 12.2206 12.2206 12.3112 12.3112 12.9516 12.9516 13.1542 13.1542 14.0163 14.0163 14.2701 14.2701 14.6612 14.6612 14.7956 14.7956 15.2307 15.2307 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 0.9903 0.9903 0.9830 0.9830 0.9470 0.9470 0.9124 0.9124 0.1389 0.1389 0.0926 0.0926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4175-0.2783 ( 20049 PWs) bands (ev): -74.0811 -74.0811 -74.0807 -74.0807 -45.8352 -45.8352 -45.8351 -45.8351 -45.8349 -45.8349 -45.8349 -45.8349 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -18.9954 -18.9954 -18.9710 -18.9710 -18.6951 -18.6951 -18.6477 -18.6477 -18.5309 -18.5309 -18.4971 -18.4971 -18.4745 -18.4745 -18.3919 -18.3919 -18.3353 -18.3353 -18.2835 -18.2835 -18.2410 -18.2410 -18.2174 -18.2174 -17.8374 -17.8374 -17.8256 -17.8256 -17.7937 -17.7937 -17.7508 -17.7508 -17.6935 -17.6935 -17.6774 -17.6774 -17.6694 -17.6694 -17.6507 -17.6507 -17.6085 -17.6085 -17.5728 -17.5728 -17.5220 -17.5220 -17.4819 -17.4819 -17.4113 -17.4113 -17.3962 -17.3962 -17.2919 -17.2919 -17.2844 -17.2844 -17.1956 -17.1956 -17.1847 -17.1847 -1.7681 -1.7681 -1.7300 -1.7300 -1.3618 -1.3618 -1.3270 -1.3270 -1.1180 -1.1180 -1.0804 -1.0804 -0.9648 -0.9648 -0.9236 -0.9236 -0.8607 -0.8607 -0.7962 -0.7962 -0.7006 -0.7006 -0.6647 -0.6647 -0.6227 -0.6227 -0.6058 -0.6058 -0.4779 -0.4779 -0.4579 -0.4579 -0.4419 -0.4419 -0.2593 -0.2593 0.2318 0.2318 0.2537 0.2537 0.3844 0.3844 0.4200 0.4200 0.4700 0.4700 0.5596 0.5596 0.6571 0.6571 0.7137 0.7137 0.7581 0.7581 0.7794 0.7794 0.8406 0.8406 0.9497 0.9497 1.0227 1.0227 1.0482 1.0482 1.0767 1.0767 1.0967 1.0967 1.1887 1.1887 1.2020 1.2020 5.2194 5.2194 5.2396 5.2396 5.2481 5.2481 5.2633 5.2633 5.3154 5.3154 5.3260 5.3260 6.9309 6.9309 6.9647 6.9647 7.4273 7.4273 7.4504 7.4504 10.4406 10.4406 11.0101 11.0101 11.5643 11.5643 11.9339 11.9339 12.7398 12.7398 13.1126 13.1126 13.6107 13.6107 13.7053 13.7053 14.3417 14.3417 14.6119 14.6119 15.0679 15.0680 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 0.9942 0.9942 0.9752 0.9752 0.9544 0.9544 0.8727 0.8727 0.1303 0.1303 0.0642 0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4175-0.0418 ( 20053 PWs) bands (ev): -74.0815 -74.0815 -74.0805 -74.0805 -45.8352 -45.8352 -45.8351 -45.8351 -45.8350 -45.8350 -45.8348 -45.8348 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -18.9900 -18.9900 -18.9659 -18.9659 -18.6938 -18.6938 -18.6540 -18.6540 -18.5166 -18.5166 -18.5011 -18.5011 -18.4281 -18.4281 -18.3908 -18.3908 -18.3735 -18.3735 -18.3529 -18.3529 -18.2224 -18.2224 -18.1925 -18.1925 -17.8366 -17.8366 -17.8326 -17.8326 -17.7915 -17.7915 -17.7532 -17.7532 -17.6960 -17.6960 -17.6791 -17.6791 -17.6605 -17.6605 -17.6499 -17.6499 -17.6098 -17.6098 -17.5919 -17.5919 -17.5217 -17.5217 -17.5008 -17.5008 -17.4079 -17.4079 -17.3940 -17.3940 -17.2881 -17.2881 -17.2847 -17.2847 -17.1773 -17.1773 -17.1705 -17.1705 -1.7746 -1.7746 -1.7250 -1.7250 -1.3642 -1.3642 -1.2973 -1.2973 -1.1756 -1.1756 -1.1665 -1.1665 -1.0076 -1.0076 -0.9668 -0.9668 -0.8412 -0.8412 -0.7435 -0.7435 -0.7159 -0.7159 -0.6451 -0.6451 -0.5964 -0.5964 -0.5429 -0.5429 -0.5067 -0.5067 -0.4934 -0.4934 -0.3048 -0.3048 -0.2762 -0.2762 0.1569 0.1569 0.3011 0.3011 0.4235 0.4235 0.4522 0.4522 0.4759 0.4759 0.5090 0.5090 0.6266 0.6266 0.6939 0.6939 0.7692 0.7692 0.8570 0.8570 0.9099 0.9099 0.9386 0.9386 0.9900 0.9900 1.0432 1.0432 1.0687 1.0687 1.0948 1.0948 1.1626 1.1626 1.1799 1.1799 5.2142 5.2142 5.2315 5.2315 5.2520 5.2520 5.2701 5.2701 5.3175 5.3175 5.3306 5.3306 6.9120 6.9120 6.9452 6.9452 7.4330 7.4330 7.4449 7.4449 10.0599 10.0599 11.1920 11.1920 12.1100 12.1100 12.4738 12.4738 12.6573 12.6573 12.8988 12.8988 13.2798 13.2798 13.3566 13.3566 13.9138 13.9138 14.5352 14.5352 14.9421 14.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-17.6623 -17.6495 -17.6495 -17.6011 -17.6011 -17.5894 -17.5894 -17.5187 -17.5187 -17.4900 -17.4900 -17.4091 -17.4091 -17.3992 -17.3992 -17.2935 -17.2935 -17.2834 -17.2834 -17.1879 -17.1879 -17.1758 -17.1758 -1.7688 -1.7688 -1.7301 -1.7301 -1.3617 -1.3617 -1.3195 -1.3195 -1.1931 -1.1931 -1.0534 -1.0534 -0.9912 -0.9912 -0.9392 -0.9392 -0.8478 -0.8478 -0.7332 -0.7332 -0.7170 -0.7170 -0.6599 -0.6599 -0.6414 -0.6414 -0.5534 -0.5534 -0.5159 -0.5159 -0.4829 -0.4829 -0.3601 -0.3601 -0.3038 -0.3038 0.1373 0.1373 0.3705 0.3705 0.4084 0.4084 0.4302 0.4302 0.4802 0.4802 0.5402 0.5402 0.6264 0.6264 0.7006 0.7006 0.7344 0.7344 0.8442 0.8442 0.8673 0.8673 0.9446 0.9446 1.0083 1.0083 1.0383 1.0383 1.0823 1.0823 1.0960 1.0960 1.1783 1.1783 1.1853 1.1853 5.2180 5.2180 5.2307 5.2307 5.2511 5.2511 5.2709 5.2709 5.3179 5.3179 5.3291 5.3291 6.9349 6.9349 6.9407 6.9407 7.4341 7.4341 7.4432 7.4432 10.2848 10.2848 11.2238 11.2238 11.4711 11.4711 12.2801 12.2801 12.6842 12.6842 13.1376 13.1376 13.4957 13.4957 13.5630 13.5630 14.1850 14.1850 14.3379 14.3379 15.3393 15.3394 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9796 0.9796 0.9796 0.9796 0.8936 0.8936 0.8936 0.8936 0.0563 0.0563 0.0563 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2365 ( 20116 PWs) bands (ev): -74.0827 -74.0827 -74.0827 -74.0827 -45.8351 -45.8351 -45.8351 -45.8351 -45.8350 -45.8350 -45.8350 -45.8350 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7620 -42.7620 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -19.0178 -19.0178 -19.0173 -19.0173 -18.6145 -18.6145 -18.6137 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1.1867 1.1882 1.1882 5.2203 5.2203 5.2223 5.2223 5.2529 5.2529 5.2572 5.2572 5.3292 5.3292 5.3309 5.3309 6.9505 6.9505 6.9506 6.9506 7.4563 7.4563 7.4564 7.4564 10.3912 10.3912 10.3914 10.3914 11.2195 11.2195 11.2198 11.2198 13.8018 13.8018 13.8021 13.8021 14.4540 14.4540 14.4564 14.4564 14.7272 14.7272 14.7281 14.7281 15.0598 15.0616 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 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0.5712 0.5712 0.7192 0.7192 0.7242 0.7242 0.9518 0.9518 0.9586 0.9586 1.0483 1.0483 1.0520 1.0520 1.0815 1.0815 1.0901 1.0901 1.1792 1.1792 1.1815 1.1815 5.2297 5.2297 5.2325 5.2325 5.2613 5.2613 5.2660 5.2660 5.3255 5.3255 5.3284 5.3284 6.9456 6.9456 6.9456 6.9456 7.4327 7.4327 7.4329 7.4329 10.4439 10.4439 10.4439 10.4439 11.8758 11.8758 11.8760 11.8760 13.1316 13.1316 13.1322 13.1322 13.5678 13.5678 13.5683 13.5683 14.3743 14.3743 14.3756 14.3756 15.5172 15.5176 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 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-0.4550 -0.3437 -0.3437 -0.3417 -0.3417 0.1666 0.1666 0.1675 0.1675 0.2805 0.2805 0.2811 0.2811 0.5750 0.5750 0.5788 0.5788 0.6745 0.6745 0.6784 0.6784 0.8132 0.8132 0.8214 0.8214 0.8575 0.8575 0.8660 0.8660 1.0236 1.0236 1.0320 1.0320 1.0943 1.0943 1.0981 1.0981 1.1763 1.1763 1.1797 1.1797 5.2212 5.2212 5.2251 5.2251 5.2598 5.2598 5.2721 5.2721 5.3293 5.3293 5.3382 5.3382 6.9347 6.9347 6.9348 6.9348 7.4300 7.4300 7.4303 7.4303 10.4218 10.4218 10.4218 10.4218 12.0396 12.0396 12.0400 12.0400 13.1232 13.1232 13.1234 13.1234 13.3275 13.3275 13.3275 13.3275 14.4775 14.4775 14.4796 14.4796 15.4303 15.4330 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 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-0.9103 -0.9103 -0.8080 -0.8080 -0.8025 -0.8025 -0.6979 -0.6979 -0.6949 -0.6949 -0.6340 -0.6340 -0.6320 -0.6320 -0.4438 -0.4438 -0.4430 -0.4430 -0.4112 -0.4112 -0.4112 -0.4112 0.1190 0.1190 0.1194 0.1194 0.3325 0.3325 0.3367 0.3367 0.5742 0.5742 0.5767 0.5767 0.6431 0.6431 0.6502 0.6502 0.8083 0.8083 0.8114 0.8114 0.9091 0.9091 0.9122 0.9122 0.9957 0.9957 1.0029 1.0029 1.0980 1.0980 1.1049 1.1049 1.1888 1.1888 1.1894 1.1894 5.2246 5.2246 5.2307 5.2307 5.2569 5.2569 5.2696 5.2696 5.3300 5.3300 5.3362 5.3362 6.9576 6.9576 6.9577 6.9577 7.4296 7.4296 7.4297 7.4297 10.9139 10.9139 10.9140 10.9140 11.0410 11.0410 11.0411 11.0411 13.5552 13.5552 13.5567 13.5567 13.7199 13.7199 13.7218 13.7218 14.6967 14.6967 14.6968 14.6968 14.9468 14.9479 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 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-17.1910 -17.1910 -1.7517 -1.7517 -1.7515 -1.7515 -1.3562 -1.3562 -1.3561 -1.3561 -1.1089 -1.1089 -1.1070 -1.1070 -0.8079 -0.8079 -0.8026 -0.8026 -0.7778 -0.7778 -0.7768 -0.7768 -0.7278 -0.7278 -0.7216 -0.7216 -0.5943 -0.5943 -0.5903 -0.5903 -0.4599 -0.4599 -0.4598 -0.4598 -0.3536 -0.3536 -0.3519 -0.3519 0.1752 0.1752 0.1772 0.1772 0.4278 0.4278 0.4344 0.4344 0.4596 0.4596 0.4628 0.4628 0.6345 0.6345 0.6463 0.6463 0.7228 0.7228 0.7251 0.7251 0.8597 0.8597 0.8646 0.8646 1.0423 1.0423 1.0485 1.0485 1.0795 1.0795 1.0863 1.0863 1.1906 1.1906 1.1919 1.1919 5.2284 5.2284 5.2327 5.2327 5.2618 5.2618 5.2688 5.2688 5.3329 5.3329 5.3361 5.3361 6.9561 6.9561 6.9561 6.9561 7.3844 7.3844 7.3844 7.3844 11.3435 11.3435 11.3439 11.3439 11.8338 11.8338 11.8340 11.8340 12.4847 12.4847 12.4850 12.4850 12.8137 12.8137 12.8151 12.8151 14.5684 14.5684 14.5685 14.5685 15.4107 15.4109 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 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1.0000 1.0000 0.9889 0.9889 0.9849 0.9849 0.8846 0.8846 0.8208 0.8208 0.0395 0.0395 0.0316 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4175-0.0418 ( 20038 PWs) bands (ev): -74.0806 -74.0806 -74.0806 -74.0806 -45.8351 -45.8351 -45.8351 -45.8351 -45.8349 -45.8349 -45.8349 -45.8349 -45.5149 -45.5149 -45.5149 -45.5149 -43.8878 -43.8878 -43.8878 -43.8878 -42.7619 -42.7619 -42.7619 -42.7619 -42.5539 -42.5539 -42.5539 -42.5539 -18.9506 -18.9506 -18.9497 -18.9497 -18.7054 -18.7054 -18.7037 -18.7037 -18.5003 -18.5003 -18.4991 -18.4991 -18.4475 -18.4475 -18.4448 -18.4448 -18.3613 -18.3613 -18.3566 -18.3566 -18.1799 -18.1799 -18.1733 -18.1733 -17.8274 -17.8274 -17.8168 -17.8168 -17.8002 -17.8002 -17.7996 -17.7996 -17.6941 -17.6941 -17.6838 -17.6838 -17.6719 -17.6719 -17.6625 -17.6625 -17.6097 -17.6097 -17.5953 -17.5953 -17.5014 -17.5014 -17.4998 -17.4998 -17.4046 -17.4046 -17.3836 -17.3836 -17.2826 -17.2826 -17.2782 -17.2782 -17.1767 -17.1767 -17.1667 -17.1667 -1.7637 -1.7637 -1.7637 -1.7637 -1.3781 -1.3781 -1.3770 -1.3770 -1.1933 -1.1933 -1.1929 -1.1929 -0.8013 -0.8013 -0.7997 -0.7997 -0.7268 -0.7268 -0.7257 -0.7257 -0.6171 -0.6171 -0.6115 -0.6115 -0.5682 -0.5682 -0.5653 -0.5653 -0.4674 -0.4674 -0.4673 -0.4673 -0.2948 -0.2948 -0.2895 -0.2895 0.0820 0.0820 0.0881 0.0881 0.2391 0.2391 0.2399 0.2399 0.4617 0.4617 0.4660 0.4660 0.6230 0.6230 0.6257 0.6257 0.8628 0.8628 0.8757 0.8757 0.9762 0.9762 0.9867 0.9867 1.0009 1.0009 1.0079 1.0079 1.0773 1.0773 1.0850 1.0850 1.1521 1.1521 1.1525 1.1525 5.2075 5.2075 5.2219 5.2219 5.2558 5.2558 5.2856 5.2856 5.3325 5.3325 5.3490 5.3490 6.9326 6.9326 6.9326 6.9326 7.3915 7.3915 7.3917 7.3917 11.0432 11.0432 11.0434 11.0434 12.1171 12.1171 12.1174 12.1174 12.7852 12.7852 12.7856 12.7856 13.1567 13.1567 13.1577 13.1577 13.7431 13.7431 13.7441 13.7441 14.8116 14.8117 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 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-17.8014 -17.8014 -17.7987 -17.7987 -17.6929 -17.6929 -17.6837 -17.6837 -17.6740 -17.6740 -17.6647 -17.6647 -17.5944 -17.5944 -17.5926 -17.5926 -17.4978 -17.4978 -17.4976 -17.4976 -17.4007 -17.4007 -17.3882 -17.3882 -17.2829 -17.2829 -17.2774 -17.2774 -17.1868 -17.1868 -17.1780 -17.1780 -1.7590 -1.7590 -1.7587 -1.7587 -1.3805 -1.3805 -1.3798 -1.3798 -1.1260 -1.1260 -1.1255 -1.1255 -0.7927 -0.7927 -0.7903 -0.7903 -0.7577 -0.7577 -0.7546 -0.7546 -0.6509 -0.6509 -0.6495 -0.6495 -0.5815 -0.5815 -0.5728 -0.5728 -0.4736 -0.4736 -0.4729 -0.4729 -0.3830 -0.3830 -0.3784 -0.3784 0.1608 0.1608 0.1630 0.1630 0.2572 0.2572 0.2618 0.2618 0.5057 0.5057 0.5133 0.5133 0.6860 0.6860 0.6864 0.6864 0.8157 0.8157 0.8247 0.8247 0.8672 0.8672 0.8741 0.8741 1.0097 1.0097 1.0174 1.0174 1.0851 1.0851 1.0944 1.0944 1.1748 1.1748 1.1750 1.1750 5.2131 5.2131 5.2269 5.2269 5.2547 5.2547 5.2823 5.2823 5.3320 5.3320 5.3464 5.3464 6.9422 6.9422 6.9422 6.9422 7.3867 7.3867 7.3869 7.3869 11.2250 11.2250 11.2251 11.2251 12.0297 12.0297 12.0299 12.0299 12.3507 12.3507 12.3514 12.3514 13.1360 13.1360 13.1363 13.1363 14.1492 14.1492 14.1498 14.1498 15.2303 15.2316 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 0.9964 0.9964 0.9901 0.9901 0.9281 0.9281 0.6294 0.6294 0.0421 0.0421 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.2895 ev ! total energy = -1579.90793524 Ry Harris-Foulkes estimate = -1579.90793525 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1022.45581033 Ry hartree contribution = 583.88109799 Ry xc contribution = -250.20685666 Ry ewald contribution = -891.12367936 Ry smearing contrib. (-TS) = -0.00268688 Ry convergence has been achieved in 20 iterations Writing output data file Na3MnF6.save init_run : 9.35s CPU 9.74s WALL ( 1 calls) electrons : 534.73s CPU 539.74s WALL ( 1 calls) Called by init_run: wfcinit : 9.02s CPU 9.36s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 458.83s CPU 463.10s WALL ( 20 calls) sum_band : 74.70s CPU 75.38s WALL ( 20 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.15s CPU 0.15s WALL ( 21 calls) newd : 0.74s CPU 0.75s WALL ( 21 calls) mix_rho : 0.19s CPU 0.19s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.87s CPU 0.89s WALL ( 984 calls) cegterg : 444.94s CPU 449.01s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.58s WALL ( 480 calls) addusdens : 0.26s CPU 0.26s WALL ( 20 calls) Called by *egterg: h_psi : 304.88s CPU 308.58s WALL ( 1489 calls) s_psi : 20.65s CPU 20.61s WALL ( 1489 calls) g_psi : 0.37s CPU 0.40s WALL ( 985 calls) cdiaghg : 71.37s CPU 71.53s WALL ( 1465 calls) cegterg:over : 19.48s CPU 19.53s WALL ( 985 calls) cegterg:upda : 12.72s CPU 12.70s WALL ( 985 calls) cegterg:last : 7.88s CPU 7.86s WALL ( 480 calls) cdiaghg:chol : 3.21s CPU 3.17s WALL ( 1465 calls) cdiaghg:inve : 2.44s CPU 2.55s WALL ( 1465 calls) cdiaghg:para : 5.50s CPU 5.52s WALL ( 2930 calls) Called by h_psi: h_psi:vloc : 263.72s CPU 267.22s WALL ( 1489 calls) h_psi:vnl : 40.09s CPU 40.17s WALL ( 1489 calls) add_vuspsi : 18.09s CPU 18.11s WALL ( 1489 calls) General routines calbec : 31.53s CPU 31.55s WALL ( 1969 calls) fft : 0.44s CPU 0.43s WALL ( 635 calls) ffts : 0.12s CPU 0.11s WALL ( 164 calls) fftw : 312.84s CPU 317.08s WALL ( 1027524 calls) interpolate : 0.22s CPU 0.23s WALL ( 164 calls) Parallel routines fft_scatter : 169.28s CPU 171.38s WALL ( 1028323 calls) PWSCF : 9m22.27s CPU 9m31.93s WALL This run was terminated on: 17:22:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=