Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 166 110 29 10339 5554 767 Max 167 111 30 10345 5581 771 Sum 5997 3963 1057 372311 200437 27653 bravais-lattice index = 14 lattice parameter (alat) = 19.6475 a.u. unit-cell volume = 4756.0197 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 19.647481 celldm(2)= 0.701645 celldm(3)= 0.895835 celldm(4)= 0.068538 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 0.701645 0.000000 ) a(3) = ( 0.000000 0.061398 0.893729 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.425223 -0.097912 ) b(3) = ( 0.000000 0.000000 1.118908 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3729692), wk = 0.0740741 k( 3) = ( 0.0000000 0.4750743 -0.0326372), wk = 0.0740741 k( 4) = ( 0.0000000 0.4750743 0.3403320), wk = 0.0740741 k( 5) = ( 0.0000000 0.4750743 -0.4056064), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3729692), wk = 0.1481481 k( 8) = ( 0.3333333 0.4750743 -0.0326372), wk = 0.1481481 k( 9) = ( 0.3333333 0.4750743 0.3403320), wk = 0.1481481 k( 10) = ( 0.3333333 0.4750743 -0.4056064), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 372311 G-vectors FFT dimensions: ( 108, 75, 96) Smooth grid: 200437 G-vectors FFT dimensions: ( 90, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.65 Mb ( 1410, 216) NL pseudopotentials 8.78 Mb ( 705, 816) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.08 Mb ( 10340) G-vector shells 0.08 Mb ( 10102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.59 Mb ( 1410, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 5.38 Mb ( 816, 2, 216) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 179.92242, renormalised to 180.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 16.5 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 48.2 secs total energy = -1032.36626455 Ry Harris-Foulkes estimate = -1035.08894506 Ry estimated scf accuracy < 3.48141336 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 4.9 total cpu time spent up to now is 92.3 secs total energy = -1032.61369313 Ry Harris-Foulkes estimate = -1052.12586626 Ry estimated scf accuracy < 113.91124525 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 5.0 total cpu time spent up to now is 142.6 secs total energy = -1031.99789283 Ry Harris-Foulkes estimate = -1037.03692465 Ry estimated scf accuracy < 47.76628115 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 2.0 total cpu time spent up to now is 169.8 secs total energy = -1032.83615510 Ry Harris-Foulkes estimate = -1035.26156257 Ry estimated scf accuracy < 27.25720746 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 2.9 total cpu time spent up to now is 197.3 secs total energy = -1034.47249701 Ry Harris-Foulkes estimate = -1037.46309197 Ry estimated scf accuracy < 57.48326786 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 2.0 total cpu time spent up to now is 224.3 secs total energy = -1034.88524744 Ry Harris-Foulkes estimate = -1035.09813680 Ry estimated scf accuracy < 2.05934833 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.0 total cpu time spent up to now is 249.5 secs total energy = -1034.96167673 Ry Harris-Foulkes estimate = -1034.96606854 Ry estimated scf accuracy < 0.17854772 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 6.9 total cpu time spent up to now is 281.2 secs total energy = -1034.95605187 Ry Harris-Foulkes estimate = -1034.96540393 Ry estimated scf accuracy < 0.24533846 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.1 total cpu time spent up to now is 306.3 secs total energy = -1035.01119000 Ry Harris-Foulkes estimate = -1034.98682915 Ry estimated scf accuracy < 1.06859480 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 331.6 secs total energy = -1035.02878533 Ry Harris-Foulkes estimate = -1035.01793681 Ry estimated scf accuracy < 1.84674254 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 356.6 secs total energy = -1035.00900416 Ry Harris-Foulkes estimate = -1035.03460643 Ry estimated scf accuracy < 3.44617173 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 381.8 secs total energy = -1034.98328139 Ry Harris-Foulkes estimate = -1035.01396748 Ry estimated scf accuracy < 1.85221351 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 406.8 secs total energy = -1034.97119630 Ry Harris-Foulkes estimate = -1034.98947761 Ry estimated scf accuracy < 1.60627959 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 432.0 secs total energy = -1034.95735645 Ry Harris-Foulkes estimate = -1034.97373471 Ry estimated scf accuracy < 1.43141939 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 457.1 secs total energy = -1034.93448019 Ry Harris-Foulkes estimate = -1034.95879861 Ry estimated scf accuracy < 1.01917588 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 482.2 secs total energy = -1034.94091901 Ry Harris-Foulkes estimate = -1034.94352125 Ry estimated scf accuracy < 0.01258600 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 9.4 total cpu time spent up to now is 519.3 secs total energy = -1034.93283799 Ry Harris-Foulkes estimate = -1034.95134577 Ry estimated scf accuracy < 1.23564891 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 544.4 secs total energy = -1034.94124243 Ry Harris-Foulkes estimate = -1034.94348897 Ry estimated scf accuracy < 0.01015706 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 569.8 secs total energy = -1034.94103486 Ry Harris-Foulkes estimate = -1034.94317346 Ry estimated scf accuracy < 0.13254919 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 594.8 secs total energy = -1034.94219502 Ry Harris-Foulkes estimate = -1034.94249357 Ry estimated scf accuracy < 0.01312987 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 619.9 secs total energy = -1034.94248088 Ry Harris-Foulkes estimate = -1034.94243102 Ry estimated scf accuracy < 0.01044850 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 645.1 secs total energy = -1034.94174392 Ry Harris-Foulkes estimate = -1034.94290426 Ry estimated scf accuracy < 0.09953515 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 670.2 secs total energy = -1034.94219186 Ry Harris-Foulkes estimate = -1034.94225547 Ry estimated scf accuracy < 0.00147703 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 695.4 secs total energy = -1034.94220955 Ry Harris-Foulkes estimate = -1034.94225274 Ry estimated scf accuracy < 0.00252749 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 720.4 secs total energy = -1034.94222823 Ry Harris-Foulkes estimate = -1034.94223367 Ry estimated scf accuracy < 0.00003399 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 745.4 secs total energy = -1034.94222852 Ry Harris-Foulkes estimate = -1034.94223109 Ry estimated scf accuracy < 0.00001247 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 770.6 secs total energy = -1034.94222906 Ry Harris-Foulkes estimate = -1034.94223054 Ry estimated scf accuracy < 0.00003250 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 795.7 secs total energy = -1034.94222949 Ry Harris-Foulkes estimate = -1034.94223005 Ry estimated scf accuracy < 0.00000334 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 1.2 total cpu time spent up to now is 821.7 secs total energy = -1034.94222969 Ry Harris-Foulkes estimate = -1034.94222985 Ry estimated scf accuracy < 0.00000066 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 848.0 secs total energy = -1034.94222975 Ry Harris-Foulkes estimate = -1034.94222980 Ry estimated scf accuracy < 0.00000055 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 873.2 secs total energy = -1034.94222977 Ry Harris-Foulkes estimate = -1034.94222978 Ry estimated scf accuracy < 0.00000007 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-11, avg # of iterations = 1.0 total cpu time spent up to now is 898.0 secs total energy = -1034.94222978 Ry Harris-Foulkes estimate = -1034.94222978 Ry estimated scf accuracy < 0.00000002 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-12, avg # of iterations = 1.2 total cpu time spent up to now is 923.3 secs total energy = -1034.94222978 Ry Harris-Foulkes estimate = -1034.94222978 Ry estimated scf accuracy < 0.00000005 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-12, avg # of iterations = 1.0 total cpu time spent up to now is 948.5 secs total energy = -1034.94222978 Ry Harris-Foulkes estimate = -1034.94222978 Ry estimated scf accuracy < 0.00000009 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-12, avg # of iterations = 1.0 total cpu time spent up to now is 973.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25053 PWs) bands (ev): -27.3244 -27.3244 -27.3241 -27.3241 -27.1306 -27.1306 -27.1303 -27.1303 -13.9297 -13.9297 -13.9296 -13.9296 -13.4199 -13.4199 -13.4050 -13.4050 -12.9896 -12.9896 -12.9543 -12.9543 -12.6862 -12.6862 -12.6492 -12.6492 -12.6287 -12.6287 -12.6183 -12.6183 -12.4579 -12.4579 -12.4214 -12.4214 -11.8228 -11.8228 -11.8201 -11.8201 -11.6114 -11.6114 -11.6024 -11.6024 -10.9751 -10.9751 -10.9681 -10.9681 -10.7783 -10.7783 -10.7649 -10.7649 -10.7240 -10.7240 -10.7161 -10.7161 -10.6949 -10.6949 -10.6859 -10.6859 -10.5310 -10.5310 -10.5133 -10.5133 -10.4936 -10.4936 -10.4815 -10.4815 -3.7506 -3.7506 -3.7135 -3.7135 -2.7048 -2.7048 -2.6825 -2.6825 -2.6395 -2.6395 -2.6293 -2.6293 -2.3194 -2.3194 -2.2219 -2.2219 -2.1731 -2.1731 -2.1406 -2.1406 -1.9919 -1.9919 -1.9438 -1.9438 -1.8354 -1.8354 -1.8290 -1.8290 -1.8064 -1.8064 -1.7791 -1.7791 -1.7331 -1.7331 -1.6545 -1.6545 -1.5811 -1.5811 -1.5161 -1.5161 -1.4577 -1.4577 -1.4185 -1.4185 -1.3612 -1.3612 -1.3105 -1.3105 -1.2657 -1.2657 -1.2418 -1.2418 -1.1585 -1.1585 -1.1366 -1.1366 -1.0166 -1.0166 -0.9839 -0.9839 -0.8474 -0.8474 -0.8081 -0.8081 -0.6394 -0.6394 -0.5517 -0.5517 -0.3782 -0.3782 -0.3024 -0.3024 -0.1521 -0.1521 -0.0575 -0.0575 -0.0180 -0.0180 -0.0032 -0.0032 0.1328 0.1328 0.1851 0.1851 0.4168 0.4168 0.5182 0.5182 0.5716 0.5716 0.6106 0.6106 0.6648 0.6648 0.8526 0.8526 1.8607 1.8607 1.8958 1.8958 1.9763 1.9763 1.9954 1.9954 2.0198 2.0198 2.1069 2.1069 2.3021 2.3021 2.3410 2.3410 2.5231 2.5231 2.5466 2.5466 2.5519 2.5519 2.6323 2.6323 2.6808 2.6808 2.6943 2.6943 2.7172 2.7172 2.7315 2.7315 2.7659 2.7659 2.7768 2.7768 2.8749 2.8749 2.9563 2.9563 6.2711 6.2711 7.8896 7.8896 8.0471 8.0471 8.1248 8.1248 8.3253 8.3253 8.5264 8.5266 8.5965 8.5967 8.6279 8.6281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7330 0.7330 0.3281 0.3281 0.2490 0.2490 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3730 ( 25022 PWs) bands (ev): -27.3244 -27.3244 -27.3241 -27.3241 -27.1306 -27.1306 -27.1303 -27.1303 -13.9298 -13.9298 -13.9293 -13.9293 -13.4198 -13.4198 -13.4050 -13.4050 -12.9962 -12.9962 -12.9552 -12.9552 -12.6807 -12.6806 -12.6455 -12.6452 -12.6293 -12.6290 -12.6198 -12.6196 -12.4602 -12.4599 -12.4183 -12.4180 -11.8355 -11.8349 -11.8103 -11.8100 -11.6237 -11.6234 -11.5855 -11.5846 -10.9757 -10.9752 -10.9688 -10.9678 -10.7793 -10.7787 -10.7657 -10.7642 -10.7243 -10.7240 -10.7164 -10.7161 -10.6967 -10.6944 -10.6867 -10.6859 -10.5314 -10.5312 -10.5138 -10.5136 -10.4953 -10.4946 -10.4824 -10.4820 -3.7449 -3.7447 -3.7162 -3.7160 -2.7314 -2.7301 -2.6858 -2.6848 -2.6428 -2.6422 -2.6355 -2.6346 -2.3196 -2.3165 -2.2274 -2.2227 -2.1528 -2.1517 -2.0665 -2.0659 -1.9989 -1.9967 -1.9195 -1.9138 -1.8686 -1.8643 -1.8339 -1.8258 -1.8178 -1.8148 -1.7913 -1.7902 -1.7112 -1.7109 -1.6426 -1.6313 -1.6205 -1.6126 -1.5250 -1.5213 -1.4322 -1.4240 -1.3927 -1.3720 -1.3572 -1.3309 -1.3259 -1.3196 -1.2878 -1.2763 -1.2533 -1.2459 -1.1902 -1.1889 -1.1241 -1.1177 -1.0951 -1.0822 -0.9621 -0.9433 -0.8919 -0.8781 -0.8704 -0.8628 -0.6146 -0.6125 -0.5536 -0.5513 -0.4238 -0.4178 -0.2650 -0.2547 -0.0930 -0.0902 -0.0622 -0.0605 -0.0066 0.0025 0.0070 0.0243 0.0749 0.0952 0.2104 0.2135 0.4124 0.4130 0.5058 0.5094 0.5492 0.5564 0.6008 0.6154 0.6806 0.6897 0.8604 0.8608 1.8557 1.8579 1.8872 1.8908 1.9680 1.9735 2.0110 2.0117 2.0346 2.0395 2.1196 2.1221 2.3047 2.3083 2.3386 2.3414 2.5182 2.5212 2.5417 2.5532 2.5610 2.5728 2.5860 2.5964 2.6635 2.6705 2.6794 2.6834 2.7157 2.7183 2.7291 2.7324 2.7726 2.7750 2.7852 2.7869 2.8982 2.9003 2.9038 2.9053 6.6567 6.6568 7.5095 7.5101 8.0176 8.0187 8.0722 8.0761 8.2494 8.2516 8.3298 8.3305 8.5843 8.5866 8.6000 8.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7976 0.7600 0.4117 0.2317 0.1455 0.0663 0.0262 0.0124 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4751-0.0326 ( 25046 PWs) bands (ev): -27.3244 -27.3244 -27.3241 -27.3241 -27.1306 -27.1306 -27.1303 -27.1303 -13.9101 -13.9099 -13.8977 -13.8975 -13.4527 -13.4523 -13.4403 -13.4401 -12.9787 -12.9784 -12.9148 -12.9146 -12.7004 -12.6995 -12.6884 -12.6873 -12.6384 -12.6377 -12.6146 -12.6138 -12.4527 -12.4525 -12.4190 -12.4190 -11.8240 -11.8237 -11.8219 -11.8216 -11.6167 -11.6163 -11.6035 -11.6033 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1.9839 1.9897 1.9950 2.0002 2.0154 2.0186 2.1135 2.1157 2.2367 2.2435 2.3086 2.3224 2.4754 2.4780 2.5037 2.5103 2.5413 2.5497 2.5527 2.5609 2.6025 2.6130 2.6250 2.6327 2.6597 2.6599 2.6888 2.6936 2.7067 2.7136 2.7534 2.7547 2.9127 2.9161 2.9590 2.9611 6.8879 6.8882 8.0289 8.0299 8.1035 8.1044 8.2209 8.2227 8.3667 8.3695 8.5467 8.5490 8.5908 8.5915 8.7355 8.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9870 0.9196 0.8753 0.4187 0.2805 0.2385 0.1462 0.0080 0.0037 0.0015 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4751 0.3403 ( 25074 PWs) bands (ev): -27.3244 -27.3244 -27.3241 -27.3241 -27.1306 -27.1306 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-1.0181 -0.8772 -0.8743 -0.8165 -0.8118 -0.6410 -0.6356 -0.5885 -0.5837 -0.3775 -0.3712 -0.2422 -0.2236 -0.2011 -0.1825 -0.1217 -0.1054 -0.0425 -0.0352 0.0142 0.0197 0.1289 0.1344 0.1896 0.1962 0.3382 0.3452 0.4703 0.4787 0.5238 0.5314 0.5865 0.5968 0.6105 0.6324 0.8620 0.8623 1.8746 1.8802 1.9282 1.9309 1.9607 1.9678 2.0107 2.0157 2.0255 2.0295 2.1152 2.1178 2.2225 2.2385 2.3319 2.3373 2.4711 2.4741 2.5243 2.5396 2.5482 2.5536 2.5610 2.5714 2.6086 2.6152 2.6209 2.6363 2.6406 2.6498 2.6633 2.6699 2.6820 2.6931 2.7382 2.7420 2.9282 2.9319 2.9467 2.9484 7.1234 7.1238 7.8577 7.8581 8.1241 8.1261 8.2020 8.2024 8.2809 8.2815 8.4659 8.4685 8.5400 8.5419 8.6337 8.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0007 0.0005 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4751-0.4056 ( 25072 PWs) bands (ev): -27.3244 -27.3244 -27.3241 -27.3241 -27.1306 -27.1306 -27.1303 -27.1303 -13.9101 -13.9099 -13.8977 -13.8975 -13.4529 -13.4526 -13.4390 -13.4388 -12.9856 -12.9852 -12.9158 -12.9156 -12.6971 -12.6961 -12.6868 -12.6858 -12.6385 -12.6377 -12.6131 -12.6123 -12.4544 -12.4541 -12.4159 -12.4157 -11.8360 -11.8354 -11.8124 -11.8121 -11.6278 -11.6272 -11.5869 -11.5860 -10.9758 -10.9748 -10.9669 -10.9648 -10.7796 -10.7788 -10.7656 -10.7631 -10.7249 -10.7238 -10.7142 -10.7122 -10.6946 -10.6931 -10.6863 -10.6862 -10.5312 -10.5307 -10.5135 -10.5127 -10.4950 -10.4946 -10.4809 -10.4805 -3.5861 -3.5855 -3.5676 -3.5668 -2.8745 -2.8708 -2.8269 -2.8247 -2.5916 -2.5885 -2.5831 -2.5798 -2.3769 -2.3703 -2.2055 -2.1925 -2.1320 -2.1289 -2.1030 -2.0864 -1.9668 -1.9628 -1.9502 -1.9397 -1.9190 -1.9186 -1.8655 -1.8578 -1.7953 -1.7907 -1.7757 -1.7685 -1.7327 -1.7225 -1.6520 -1.6446 -1.5422 -1.5305 -1.5176 -1.5125 -1.4883 -1.4765 -1.3819 -1.3719 -1.3098 -1.3035 -1.2928 -1.2872 -1.2578 -1.2437 -1.2393 -1.2269 -1.1652 -1.1591 -1.1138 -1.0907 -1.0723 -1.0518 -1.0158 -1.0067 -0.8810 -0.8698 -0.8046 -0.7955 -0.6602 -0.6492 -0.5773 -0.5700 -0.3814 -0.3700 -0.2034 -0.1949 -0.1739 -0.1627 -0.1207 -0.1080 -0.0371 -0.0295 0.0248 0.0342 0.0719 0.0792 0.2071 0.2143 0.3171 0.3214 0.4734 0.4774 0.5265 0.5342 0.5845 0.5904 0.6185 0.6241 0.8614 0.8625 1.8645 1.8695 1.9255 1.9290 1.9715 1.9761 2.0194 2.0212 2.0282 2.0289 2.1222 2.1250 2.2219 2.2236 2.3353 2.3521 2.4905 2.5000 2.5097 2.5173 2.5338 2.5396 2.5565 2.5594 2.6000 2.6055 2.6370 2.6436 2.6514 2.6586 2.6700 2.6728 2.6951 2.6987 2.7124 2.7225 2.9129 2.9147 2.9585 2.9615 7.2244 7.2245 7.7061 7.7069 8.1294 8.1312 8.1997 8.2013 8.2583 8.2606 8.5457 8.5502 8.5878 8.5896 8.6304 8.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9374 0.8803 0.8087 0.5569 0.4498 0.1907 0.1601 0.0096 0.0064 0.0006 0.0004 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25030 PWs) bands (ev): -27.3243 -27.3243 -27.3241 -27.3241 -27.1305 -27.1305 -27.1303 -27.1303 -13.9298 -13.9297 -13.9297 -13.9296 -13.4163 -13.4161 -13.4088 -13.4086 -12.9808 -12.9808 -12.9631 -12.9631 -12.6791 -12.6783 -12.6612 -12.6602 -12.6261 -12.6249 -12.6204 -12.6189 -12.4480 -12.4477 -12.4298 -12.4295 -11.8222 -11.8215 -11.8209 -11.8203 -11.6100 -11.6090 -11.6055 -11.6045 -10.9740 -10.9723 -10.9704 -10.9689 -10.7763 -10.7723 -10.7694 -10.7659 -10.7226 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2.5270 2.5291 2.5494 2.5509 2.5788 2.5794 2.6134 2.6140 2.6558 2.6600 2.6820 2.6856 2.7149 2.7201 2.7404 2.7436 2.7480 2.7498 2.7667 2.7687 2.9057 2.9071 2.9442 2.9458 6.5769 6.5770 7.2905 7.2909 8.1600 8.1611 8.1723 8.1727 8.3755 8.3761 8.4764 8.4780 8.5119 8.5128 8.5925 8.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6739 0.6393 0.2852 0.2634 0.0438 0.0420 0.0036 0.0034 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3730 ( 25066 PWs) bands (ev): -27.3243 -27.3243 -27.3242 -27.3242 -27.1305 -27.1305 -27.1304 -27.1304 -13.9297 -13.9296 -13.9294 -13.9294 -13.4162 -13.4160 -13.4088 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-0.1910 -0.1808 -0.1223 -0.1053 -0.0692 -0.0592 -0.0455 -0.0351 -0.0049 0.0010 0.0322 0.0458 0.1049 0.1115 0.4332 0.4344 0.4836 0.4846 0.5918 0.5958 0.6463 0.6532 0.6952 0.7006 0.8072 0.8086 1.8695 1.8720 1.8844 1.8878 1.9856 1.9883 2.0053 2.0065 2.0516 2.0559 2.0964 2.0998 2.3149 2.3173 2.3316 2.3334 2.5116 2.5146 2.5292 2.5370 2.5573 2.5660 2.5754 2.5809 2.6741 2.6778 2.6929 2.7005 2.7087 2.7160 2.7255 2.7302 2.7665 2.7691 2.7758 2.7786 2.9131 2.9138 2.9177 2.9192 6.9152 6.9153 7.4894 7.4906 7.7070 7.7075 7.9855 7.9864 8.3363 8.3387 8.4496 8.4520 8.5314 8.5344 8.5839 8.5856 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4751-0.0326 ( 25064 PWs) bands (ev): -27.3243 -27.3243 -27.3241 -27.3241 -27.1305 -27.1305 -27.1303 -27.1303 -13.9070 -13.9068 -13.9008 -13.9006 -13.4496 -13.4493 -13.4434 -13.4432 -12.9637 -12.9634 -12.9318 -12.9316 -12.6975 -12.6965 -12.6913 -12.6902 -12.6329 -12.6321 -12.6211 -12.6202 -12.4431 -12.4428 -12.4263 -12.4261 -11.8234 -11.8228 -11.8222 -11.8217 -11.6140 -11.6128 -11.6074 -11.6063 -10.9735 -10.9711 -10.9692 -10.9664 -10.7755 -10.7719 -10.7682 -10.7646 -10.7211 -10.7206 -10.7157 -10.7145 -10.6939 -10.6916 -10.6899 -10.6873 -10.5277 -10.5234 -10.5179 -10.5146 -10.4921 -10.4914 -10.4852 -10.4847 -3.5819 -3.5814 -3.5721 -3.5714 -2.8608 -2.8576 -2.8395 -2.8374 -2.5948 -2.5935 -2.5721 -2.5703 -2.3233 -2.3204 -2.2575 -2.2546 -2.1223 -2.1183 -2.1135 -2.1078 -1.9926 -1.9905 -1.9692 -1.9597 -1.8998 -1.8906 -1.8698 -1.8632 -1.8010 -1.7984 -1.7732 -1.7698 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9830 0.9546 0.9343 0.4036 0.3478 0.2654 0.1952 0.0022 0.0011 0.0007 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4751 0.3403 ( 25091 PWs) bands (ev): -27.3243 -27.3243 -27.3242 -27.3242 -27.1305 -27.1305 -27.1304 -27.1304 -13.9070 -13.9068 -13.9009 -13.9007 -13.4492 -13.4489 -13.4428 -13.4426 -12.9691 -12.9688 -12.9339 -12.9337 -12.6969 -12.6959 -12.6907 -12.6896 -12.6304 -12.6295 -12.6180 -12.6172 -12.4437 -12.4435 -12.4246 -12.4245 -11.8307 -11.8303 -11.8186 -11.8184 -11.6171 -11.6168 -11.5958 -11.5952 -10.9741 -10.9716 -10.9694 -10.9666 -10.7775 -10.7735 -10.7700 -10.7661 -10.7219 -10.7211 -10.7160 -10.7154 -10.6929 -10.6910 -10.6893 -10.6872 -10.5279 -10.5234 -10.5184 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2.6635 2.6733 2.6807 2.6889 2.6946 2.7192 2.7233 2.9371 2.9401 2.9473 2.9496 7.3398 7.3401 7.8183 7.8189 8.0309 8.0312 8.2165 8.2180 8.2908 8.2915 8.3956 8.3976 8.5853 8.5879 8.5987 8.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9823 0.9746 0.9038 0.7674 0.1678 0.1359 0.0871 0.0578 0.0068 0.0037 0.0031 0.0014 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4751-0.4056 ( 25065 PWs) bands (ev): -27.3243 -27.3243 -27.3241 -27.3241 -27.1305 -27.1305 -27.1303 -27.1303 -13.9070 -13.9068 -13.9008 -13.9006 -13.4495 -13.4492 -13.4425 -13.4423 -12.9693 -12.9690 -12.9345 -12.9343 -12.6949 -12.6940 -12.6894 -12.6884 -12.6319 -12.6311 -12.6194 -12.6186 -12.4435 -12.4433 -12.4244 -12.4242 -11.8306 -11.8301 -11.8188 -11.8186 -11.6167 -11.6165 -11.5965 -11.5958 -10.9741 -10.9715 -10.9696 -10.9665 -10.7767 -10.7731 -10.7694 -10.7656 -10.7219 -10.7205 -10.7165 -10.7144 -10.6940 -10.6918 -10.6895 -10.6873 -10.5279 -10.5235 -10.5184 -10.5146 -10.4927 -10.4925 -10.4859 -10.4853 -3.5820 -3.5815 -3.5717 -3.5710 -2.8627 -2.8594 -2.8370 -2.8346 -2.5986 -2.5971 -2.5934 -2.5911 -2.3237 -2.3179 -2.2411 -2.2327 -2.1160 -2.1121 -2.1036 -2.0936 -1.9651 -1.9604 -1.9537 -1.9463 -1.9174 -1.9112 -1.8801 -1.8720 -1.7906 -1.7858 -1.7755 -1.7711 -1.7272 -1.7189 -1.6837 -1.6774 -1.5340 -1.5259 -1.5178 -1.5103 -1.4715 -1.4667 -1.4148 -1.4067 -1.3370 -1.3276 -1.3148 -1.3023 -1.2570 -1.2465 -1.2363 -1.2237 -1.1415 -1.1377 -1.0967 -1.0913 -1.0478 -1.0373 -1.0155 -1.0123 -0.8355 -0.8284 -0.7994 -0.7963 -0.6358 -0.6301 -0.5955 -0.5906 -0.2812 -0.2752 -0.1871 -0.1750 -0.1582 -0.1346 -0.1146 -0.0912 -0.0630 -0.0475 -0.0182 -0.0061 0.0199 0.0324 0.1121 0.1203 0.3495 0.3525 0.4325 0.4349 0.5482 0.5530 0.5783 0.5816 0.6956 0.6972 0.8105 0.8125 1.8860 1.8920 1.9191 1.9251 1.9826 1.9874 2.0013 2.0045 2.0461 2.0496 2.0954 2.0999 2.2466 2.2507 2.3009 2.3120 2.5056 2.5127 2.5197 2.5275 2.5309 2.5404 2.5454 2.5509 2.6015 2.6046 2.6195 2.6265 2.6572 2.6625 2.6689 2.6707 2.7010 2.7046 2.7162 2.7230 2.9307 2.9332 2.9532 2.9561 7.4322 7.4325 7.8116 7.8123 7.9798 7.9808 8.1173 8.1189 8.3088 8.3099 8.4547 8.4560 8.5908 8.5934 8.6398 8.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9089 0.8552 0.7789 0.6664 0.6080 0.4362 0.3489 0.2623 0.0086 0.0069 0.0023 0.0014 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.5369 ev ! total energy = -1034.94222978 Ry Harris-Foulkes estimate = -1034.94222978 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -345.89696221 Ry hartree contribution = 254.54712799 Ry xc contribution = -341.39588073 Ry ewald contribution = -602.19319387 Ry smearing contrib. (-TS) = -0.00332096 Ry convergence has been achieved in 35 iterations Writing output data file KFeCl4.save init_run : 17.73s CPU 13.14s WALL ( 1 calls) electrons : 1338.84s CPU 957.31s WALL ( 1 calls) Called by init_run: wfcinit : 13.62s CPU 10.17s WALL ( 1 calls) potinit : 0.55s CPU 0.52s WALL ( 1 calls) Called by electrons: c_bands : 903.90s CPU 723.37s WALL ( 35 calls) sum_band : 380.11s CPU 200.97s WALL ( 35 calls) v_of_rho : 2.33s CPU 1.21s WALL ( 36 calls) v_h : 0.11s CPU 0.06s WALL ( 36 calls) v_xc : 2.22s CPU 1.15s WALL ( 36 calls) newd : 48.06s CPU 28.51s WALL ( 36 calls) mix_rho : 3.10s CPU 1.71s WALL ( 35 calls) Called by c_bands: init_us_2 : 7.90s CPU 4.19s WALL ( 710 calls) cegterg : 785.80s CPU 662.38s WALL ( 350 calls) Called by sum_band: sum_band:bec : 36.03s CPU 18.31s WALL ( 350 calls) addusdens : 35.78s CPU 23.70s WALL ( 35 calls) Called by *egterg: h_psi : 535.15s CPU 417.40s WALL ( 1022 calls) s_psi : 87.94s CPU 87.75s WALL ( 1022 calls) g_psi : 1.02s CPU 1.16s WALL ( 662 calls) cdiaghg : 62.96s CPU 63.87s WALL ( 1012 calls) cegterg:over : 31.86s CPU 31.92s WALL ( 662 calls) cegterg:upda : 24.90s CPU 24.97s WALL ( 662 calls) cegterg:last : 14.17s CPU 14.19s WALL ( 350 calls) cdiaghg:chol : 4.19s CPU 4.27s WALL ( 1012 calls) cdiaghg:inve : 3.20s CPU 3.21s WALL ( 1012 calls) cdiaghg:para : 5.74s CPU 6.01s WALL ( 2024 calls) Called by h_psi: h_psi:vloc : 383.99s CPU 266.58s WALL ( 1022 calls) h_psi:vnl : 148.43s CPU 148.53s WALL ( 1022 calls) add_vuspsi : 76.97s CPU 77.09s WALL ( 1022 calls) General routines calbec : 163.58s CPU 118.42s WALL ( 1372 calls) fft : 7.58s CPU 3.90s WALL ( 1100 calls) ffts : 0.76s CPU 0.39s WALL ( 284 calls) fftw : 554.60s CPU 347.40s WALL ( 800756 calls) interpolate : 1.57s CPU 0.81s WALL ( 284 calls) Parallel routines fft_scatter : 122.33s CPU 94.81s WALL ( 802140 calls) PWSCF : 22m46.99s CPU 16m28.12s WALL This run was terminated on: 0:45:46 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=