Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:52:41 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 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 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 36 24 6 3470 1858 270 Max 37 25 7 3489 1891 285 Sum 2653 1749 501 250685 134883 20073 bravais-lattice index = 14 lattice parameter (alat) = 7.2660 a.u. unit-cell volume = 3199.7547 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 152.00 number of Kohn-Sham states= 182 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)= 7.265996 celldm(2)= 2.266580 celldm(3)= 3.680104 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.266580 0.000000 ) a(3) = ( 0.000000 0.000000 3.680104 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.441193 -0.000000 ) b(3) = ( 0.000000 0.000000 0.271731 ) 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) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.1332900 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.8400520 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1332900 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8400520 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1332900 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8400520 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.1332900 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.8400520 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.0905771), wk = 0.0317460 k( 3) = ( 0.0000000 0.1470644 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1470644 0.0905771), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.0905771), wk = 0.0634921 k( 7) = ( 0.1428571 0.1470644 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1470644 0.0905771), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.0905771), wk = 0.0634921 k( 11) = ( 0.2857143 0.1470644 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1470644 0.0905771), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.0905771), wk = 0.0634921 k( 15) = ( 0.4285714 0.1470644 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1470644 0.0905771), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 250685 G-vectors FFT dimensions: ( 40, 90, 144) Smooth grid: 134883 G-vectors FFT dimensions: ( 32, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.33 Mb ( 480, 182) NL pseudopotentials 2.49 Mb ( 240, 680) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.03 Mb ( 3483) G-vector shells 0.01 Mb ( 1760) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.33 Mb ( 480, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.78 Mb ( 680, 2, 182) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 151.92244, renormalised to 152.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 12.1 secs per-process dynamical memory: 74.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 54.4 secs total energy = -896.45823256 Ry Harris-Foulkes estimate = -896.65491638 Ry estimated scf accuracy < 0.60132222 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 3.8 total cpu time spent up to now is 77.0 secs total energy = -896.08856183 Ry Harris-Foulkes estimate = -896.77725585 Ry estimated scf accuracy < 1.89866976 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 4.4 total cpu time spent up to now is 101.3 secs total energy = -896.50619363 Ry Harris-Foulkes estimate = -896.71409671 Ry estimated scf accuracy < 0.86808509 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 118.5 secs total energy = -896.57737700 Ry Harris-Foulkes estimate = -896.59598369 Ry estimated scf accuracy < 0.05533507 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 5.9 total cpu time spent up to now is 145.2 secs total energy = -896.58434831 Ry Harris-Foulkes estimate = -896.58841169 Ry estimated scf accuracy < 0.01537482 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 3.1 total cpu time spent up to now is 163.9 secs total energy = -896.58587668 Ry Harris-Foulkes estimate = -896.58615500 Ry estimated scf accuracy < 0.00122364 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-07, avg # of iterations = 5.3 total cpu time spent up to now is 186.4 secs total energy = -896.58600046 Ry Harris-Foulkes estimate = -896.58605238 Ry estimated scf accuracy < 0.00019186 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 205.4 secs total energy = -896.58603432 Ry Harris-Foulkes estimate = -896.58603924 Ry estimated scf accuracy < 0.00001454 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-09, avg # of iterations = 3.1 total cpu time spent up to now is 226.4 secs total energy = -896.58603765 Ry Harris-Foulkes estimate = -896.58603856 Ry estimated scf accuracy < 0.00000358 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 243.3 secs total energy = -896.58603790 Ry Harris-Foulkes estimate = -896.58603806 Ry estimated scf accuracy < 0.00000065 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-10, avg # of iterations = 2.1 total cpu time spent up to now is 260.7 secs total energy = -896.58603798 Ry Harris-Foulkes estimate = -896.58603798 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-12, avg # of iterations = 3.9 total cpu time spent up to now is 286.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16861 PWs) bands (ev): -24.8647 -24.8647 -24.8645 -24.8645 -24.8627 -24.8627 -24.8625 -24.8625 -11.3087 -11.3087 -11.3024 -11.3024 -10.9281 -10.9281 -10.8801 -10.8801 -10.6481 -10.6481 -10.6359 -10.6359 -10.5144 -10.5144 -10.4486 -10.4486 -10.3259 -10.3259 -10.2569 -10.2569 -10.2300 -10.2300 -10.1814 -10.1814 -8.5070 -8.5070 -8.5062 -8.5062 -8.4545 -8.4545 -8.4393 -8.4393 -8.2580 -8.2580 -8.2571 -8.2571 -8.2351 -8.2351 -8.2338 -8.2338 -8.2186 -8.2186 -8.1838 -8.1838 -8.1145 -8.1145 -8.1071 -8.1071 -0.5860 -0.5860 -0.5514 -0.5514 -0.4363 -0.4363 -0.4148 -0.4148 -0.0165 -0.0165 0.0157 0.0157 0.3723 0.3723 0.4576 0.4576 0.6850 0.6850 0.7058 0.7058 0.7123 0.7123 0.7396 0.7396 0.8027 0.8027 0.8099 0.8099 0.9576 0.9576 0.9716 0.9716 1.0195 1.0195 1.0818 1.0818 1.0850 1.0850 1.1841 1.1841 1.3326 1.3326 1.3431 1.3431 1.3932 1.3932 1.5543 1.5543 1.6175 1.6175 1.8409 1.8409 1.8584 1.8584 1.8768 1.8768 2.0200 2.0200 2.1402 2.1402 2.2001 2.2001 2.2488 2.2488 2.2584 2.2584 2.3757 2.3757 2.4081 2.4081 2.4675 2.4675 4.1171 4.1171 4.1228 4.1228 4.2247 4.2247 4.2288 4.2288 4.4153 4.4153 4.4335 4.4335 4.4865 4.4865 4.4967 4.4967 4.5675 4.5675 4.5837 4.5837 4.6198 4.6198 4.6272 4.6272 5.1903 5.1903 5.1950 5.1950 5.2405 5.2405 5.2496 5.2496 5.2548 5.2548 5.3212 5.3212 5.3694 5.3694 5.4834 5.4834 7.8506 7.8506 9.0031 9.0031 9.0566 9.0566 9.4866 9.4866 9.5917 9.5917 9.7583 9.7584 9.8829 9.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0906 ( 16860 PWs) bands (ev): -24.8646 -24.8646 -24.8645 -24.8645 -24.8626 -24.8626 -24.8625 -24.8625 -11.3071 -11.3071 -11.3039 -11.3039 -10.9176 -10.9176 -10.8937 -10.8937 -10.6443 -10.6443 -10.6382 -10.6382 -10.4984 -10.4984 -10.4663 -10.4663 -10.3115 -10.3115 -10.2815 -10.2815 -10.2091 -10.2091 -10.1887 -10.1887 -8.5077 -8.5077 -8.5069 -8.5069 -8.4502 -8.4502 -8.4427 -8.4427 -8.2588 -8.2588 -8.2581 -8.2581 -8.2360 -8.2360 -8.2347 -8.2347 -8.2080 -8.2080 -8.1913 -8.1913 -8.1121 -8.1121 -8.1084 -8.1084 -0.5873 -0.5873 -0.5734 -0.5734 -0.4017 -0.4017 -0.3968 -0.3968 -0.0344 -0.0344 -0.0125 -0.0125 0.4379 0.4379 0.5174 0.5174 0.5922 0.5922 0.6587 0.6587 0.7107 0.7107 0.7214 0.7214 0.7325 0.7325 0.8129 0.8129 0.9629 0.9629 0.9692 0.9692 1.0656 1.0656 1.0822 1.0822 1.0908 1.0908 1.1554 1.1554 1.3506 1.3506 1.3528 1.3528 1.5667 1.5667 1.5698 1.5698 1.6145 1.6145 1.7981 1.7981 1.8161 1.8161 1.8998 1.8998 2.0157 2.0157 2.1366 2.1366 2.1656 2.1656 2.1930 2.1930 2.3177 2.3177 2.3758 2.3758 2.4025 2.4025 2.4446 2.4446 4.1184 4.1184 4.1212 4.1212 4.2260 4.2260 4.2280 4.2280 4.4199 4.4199 4.4289 4.4289 4.4890 4.4890 4.4941 4.4941 4.5737 4.5737 4.5819 4.5819 4.6179 4.6179 4.6214 4.6214 5.1914 5.1914 5.1938 5.1938 5.2449 5.2449 5.2493 5.2493 5.2643 5.2643 5.2936 5.2936 5.4099 5.4099 5.4618 5.4618 8.0511 8.0511 8.5472 8.5472 9.2470 9.2470 9.4857 9.4857 9.6089 9.6090 9.6895 9.6895 9.8581 9.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1471-0.0000 ( 16818 PWs) bands (ev): -24.8642 -24.8642 -24.8639 -24.8639 -24.8632 -24.8632 -24.8629 -24.8629 -11.2949 -11.2949 -11.2917 -11.2917 -10.9236 -10.9236 -10.9001 -10.9001 -10.7123 -10.7123 -10.7114 -10.7114 -10.4193 -10.4193 -10.3884 -10.3884 -10.2886 -10.2886 -10.2590 -10.2590 -10.2541 -10.2541 -10.2124 -10.2124 -8.4974 -8.4974 -8.4871 -8.4871 -8.4698 -8.4698 -8.4555 -8.4555 -8.2522 -8.2522 -8.2441 -8.2441 -8.2371 -8.2371 -8.2343 -8.2343 -8.1976 -8.1976 -8.1707 -8.1707 -8.1426 -8.1426 -8.1311 -8.1311 -0.7250 -0.7250 -0.6260 -0.6260 -0.4032 -0.4032 -0.3944 -0.3944 -0.0318 -0.0318 -0.0258 -0.0258 0.4706 0.4706 0.5825 0.5825 0.6547 0.6547 0.7120 0.7120 0.7210 0.7210 0.7438 0.7438 0.8419 0.8419 0.8675 0.8675 0.8764 0.8764 0.9496 0.9496 1.0574 1.0574 1.2111 1.2111 1.2541 1.2541 1.2743 1.2743 1.3179 1.3179 1.4469 1.4469 1.4736 1.4736 1.5145 1.5145 1.7034 1.7034 1.7271 1.7271 1.8165 1.8165 1.8957 1.8957 2.0205 2.0205 2.0289 2.0289 2.1590 2.1590 2.1694 2.1694 2.1953 2.1953 2.2310 2.2310 2.2862 2.2862 2.3640 2.3640 4.1423 4.1423 4.1458 4.1458 4.2043 4.2043 4.2067 4.2067 4.4277 4.4277 4.4389 4.4389 4.4898 4.4898 4.4949 4.4949 4.5903 4.5903 4.5965 4.5965 4.6121 4.6121 4.6247 4.6247 5.1642 5.1642 5.1752 5.1752 5.2539 5.2539 5.2769 5.2769 5.2852 5.2852 5.3196 5.3196 5.4226 5.4226 5.4917 5.4917 8.3365 8.3365 9.0364 9.0364 9.0967 9.0967 9.2624 9.2624 9.6488 9.6488 9.8174 9.8174 9.8397 9.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1471 0.0906 ( 16837 PWs) bands (ev): -24.8641 -24.8641 -24.8640 -24.8640 -24.8631 -24.8631 -24.8630 -24.8630 -11.2940 -11.2940 -11.2924 -11.2924 -10.9185 -10.9185 -10.9068 -10.9068 -10.7113 -10.7113 -10.7108 -10.7108 -10.4126 -10.4126 -10.3973 -10.3973 -10.2839 -10.2839 -10.2723 -10.2723 -10.2366 -10.2366 -10.2192 -10.2192 -8.4957 -8.4957 -8.4907 -8.4907 -8.4655 -8.4655 -8.4586 -8.4586 -8.2504 -8.2504 -8.2458 -8.2458 -8.2382 -8.2382 -8.2359 -8.2359 -8.1905 -8.1905 -8.1778 -8.1778 -8.1379 -8.1379 -8.1327 -8.1327 -0.6979 -0.6979 -0.6454 -0.6454 -0.4190 -0.4190 -0.3921 -0.3921 -0.0339 -0.0339 -0.0227 -0.0227 0.4926 0.4926 0.5371 0.5371 0.6579 0.6579 0.7140 0.7140 0.7187 0.7187 0.7618 0.7618 0.8431 0.8431 0.8683 0.8683 0.8787 0.8787 0.9186 0.9186 1.1087 1.1087 1.2006 1.2006 1.2576 1.2576 1.2747 1.2747 1.3371 1.3371 1.4497 1.4497 1.4837 1.4837 1.5030 1.5030 1.6744 1.6744 1.7136 1.7136 1.8199 1.8199 1.8833 1.8833 2.0314 2.0314 2.0601 2.0601 2.1550 2.1550 2.1705 2.1705 2.1879 2.1879 2.2083 2.2083 2.3123 2.3123 2.3490 2.3490 4.1432 4.1432 4.1450 4.1450 4.2050 4.2050 4.2062 4.2062 4.4303 4.4303 4.4358 4.4358 4.4911 4.4911 4.4937 4.4937 4.5923 4.5923 4.5953 4.5953 4.6118 4.6118 4.6180 4.6180 5.1670 5.1670 5.1725 5.1725 5.2685 5.2685 5.2786 5.2786 5.2834 5.2834 5.3011 5.3011 5.4425 5.4425 5.4763 5.4763 8.4912 8.4912 8.8347 8.8347 9.1726 9.1726 9.2415 9.2415 9.6904 9.6904 9.7905 9.7905 9.8120 9.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 16823 PWs) bands (ev): -24.8610 -24.8610 -24.8608 -24.8608 -24.8591 -24.8591 -24.8589 -24.8589 -11.2564 -11.2564 -11.2499 -11.2499 -10.9063 -10.9063 -10.8675 -10.8675 -10.6164 -10.6164 -10.6040 -10.6040 -10.4855 -10.4855 -10.4253 -10.4253 -10.2950 -10.2950 -10.2352 -10.2352 -10.2291 -10.2291 -10.2014 -10.2014 -8.5197 -8.5197 -8.5013 -8.5013 -8.4937 -8.4937 -8.4511 -8.4511 -8.2735 -8.2735 -8.2662 -8.2662 -8.2508 -8.2508 -8.2484 -8.2484 -8.2212 -8.2212 -8.2036 -8.2036 -8.1408 -8.1408 -8.1286 -8.1286 -0.5493 -0.5493 -0.4945 -0.4945 -0.4579 -0.4579 -0.3608 -0.3608 0.0272 0.0272 0.0342 0.0342 0.1930 0.1930 0.4100 0.4100 0.4811 0.4811 0.5466 0.5466 0.5703 0.5703 0.6994 0.6994 0.8382 0.8382 0.8642 0.8642 0.8876 0.8876 0.9348 0.9348 0.9766 0.9766 1.0721 1.0721 1.0934 1.0934 1.1620 1.1620 1.2520 1.2520 1.2748 1.2748 1.2797 1.2797 1.4314 1.4314 1.5581 1.5581 1.8180 1.8180 1.8475 1.8475 1.8621 1.8621 1.8843 1.8843 1.9688 1.9688 2.0930 2.0930 2.0948 2.0948 2.1173 2.1173 2.1966 2.1966 2.3479 2.3479 2.3556 2.3556 4.2077 4.2077 4.2125 4.2125 4.3225 4.3225 4.3287 4.3287 4.4465 4.4465 4.4500 4.4500 4.4805 4.4805 4.4853 4.4853 4.5549 4.5549 4.5816 4.5816 4.5973 4.5973 4.6219 4.6219 5.1185 5.1185 5.1248 5.1248 5.1435 5.1435 5.1487 5.1487 5.3095 5.3095 5.3607 5.3607 5.3907 5.3907 5.4951 5.4951 8.3323 8.3323 9.3344 9.3344 9.3566 9.3566 9.6912 9.6912 9.7096 9.7096 10.0335 10.0335 10.2363 10.2363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.0906 ( 16848 PWs) bands (ev): -24.8610 -24.8610 -24.8608 -24.8608 -24.8591 -24.8591 -24.8590 -24.8590 -11.2548 -11.2548 -11.2515 -11.2515 -10.8975 -10.8975 -10.8781 -10.8781 -10.6130 -10.6130 -10.6068 -10.6068 -10.4717 -10.4717 -10.4422 -10.4422 -10.2810 -10.2810 -10.2552 -10.2552 -10.2153 -10.2153 -10.2049 -10.2049 -8.5199 -8.5199 -8.5034 -8.5034 -8.4915 -8.4915 -8.4514 -8.4514 -8.2738 -8.2738 -8.2666 -8.2666 -8.2529 -8.2529 -8.2479 -8.2479 -8.2158 -8.2158 -8.2072 -8.2072 -8.1398 -8.1398 -8.1289 -8.1289 -0.5492 -0.5492 -0.5327 -0.5327 -0.3992 -0.3992 -0.3621 -0.3621 0.0056 0.0056 0.0196 0.0196 0.2365 0.2365 0.3296 0.3296 0.5011 0.5011 0.5805 0.5805 0.6285 0.6285 0.6613 0.6613 0.7945 0.7945 0.8164 0.8164 0.8993 0.8993 0.9190 0.9190 1.0114 1.0114 1.0466 1.0466 1.1194 1.1194 1.1509 1.1509 1.2742 1.2742 1.2780 1.2780 1.3623 1.3623 1.4348 1.4348 1.5776 1.5776 1.7275 1.7275 1.8284 1.8284 1.8459 1.8459 1.9540 1.9540 1.9678 1.9678 2.0204 2.0204 2.0737 2.0737 2.1749 2.1749 2.2104 2.2104 2.3442 2.3442 2.3581 2.3581 4.2087 4.2087 4.2112 4.2112 4.3240 4.3240 4.3275 4.3275 4.4461 4.4461 4.4507 4.4507 4.4758 4.4758 4.4884 4.4884 4.5577 4.5577 4.5823 4.5823 4.5976 4.5976 4.6149 4.6149 5.1214 5.1214 5.1287 5.1287 5.1349 5.1349 5.1414 5.1414 5.3181 5.3181 5.3380 5.3380 5.4332 5.4332 5.4794 5.4794 8.4962 8.4962 8.9166 8.9166 9.5002 9.5002 9.6514 9.6514 9.8647 9.8647 9.9772 9.9772 10.2472 10.2472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1471-0.0000 ( 16832 PWs) bands (ev): -24.8605 -24.8605 -24.8603 -24.8603 -24.8596 -24.8596 -24.8594 -24.8594 -11.2441 -11.2441 -11.2407 -11.2407 -10.9021 -10.9021 -10.8828 -10.8828 -10.6738 -10.6738 -10.6730 -10.6730 -10.4006 -10.4006 -10.3738 -10.3738 -10.2695 -10.2695 -10.2439 -10.2439 -10.2404 -10.2404 -10.2211 -10.2211 -8.5156 -8.5156 -8.5035 -8.5035 -8.4877 -8.4877 -8.4645 -8.4645 -8.2752 -8.2752 -8.2709 -8.2709 -8.2507 -8.2507 -8.2491 -8.2491 -8.2011 -8.2011 -8.1918 -8.1918 -8.1516 -8.1516 -8.1429 -8.1429 -0.6230 -0.6230 -0.5530 -0.5530 -0.3847 -0.3847 -0.3559 -0.3559 -0.0168 -0.0168 0.0032 0.0032 0.2436 0.2436 0.3087 0.3087 0.6076 0.6076 0.6150 0.6150 0.6422 0.6422 0.7371 0.7371 0.7659 0.7659 0.7973 0.7973 0.8564 0.8564 0.9021 0.9021 0.9685 0.9685 1.0120 1.0120 1.1289 1.1289 1.1690 1.1690 1.2485 1.2485 1.4175 1.4175 1.4691 1.4691 1.5230 1.5230 1.6034 1.6034 1.7393 1.7393 1.7904 1.7904 1.8424 1.8424 1.8826 1.8826 1.9327 1.9327 2.0343 2.0343 2.1227 2.1227 2.1331 2.1331 2.1835 2.1835 2.2576 2.2576 2.2999 2.2999 4.2287 4.2287 4.2309 4.2309 4.3138 4.3138 4.3170 4.3170 4.4253 4.4253 4.4422 4.4422 4.4742 4.4742 4.4830 4.4830 4.5642 4.5642 4.5780 4.5780 4.5972 4.5972 4.6090 4.6090 5.1120 5.1120 5.1176 5.1176 5.1324 5.1324 5.1417 5.1417 5.2895 5.2895 5.3420 5.3420 5.4470 5.4470 5.4671 5.4671 8.7207 8.7207 9.3758 9.3758 9.3792 9.3792 9.4292 9.4292 9.8980 9.8980 10.0825 10.0825 10.1841 10.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1471 0.0906 ( 16832 PWs) bands (ev): -24.8605 -24.8605 -24.8604 -24.8604 -24.8595 -24.8595 -24.8594 -24.8594 -11.2432 -11.2432 -11.2415 -11.2415 -10.8978 -10.8978 -10.8882 -10.8882 -10.6732 -10.6732 -10.6727 -10.6727 -10.3950 -10.3950 -10.3818 -10.3818 -10.2636 -10.2636 -10.2525 -10.2525 -10.2323 -10.2323 -10.2241 -10.2241 -8.5155 -8.5155 -8.5048 -8.5048 -8.4868 -8.4868 -8.4648 -8.4648 -8.2752 -8.2752 -8.2718 -8.2718 -8.2510 -8.2510 -8.2494 -8.2494 -8.1985 -8.1985 -8.1939 -8.1939 -8.1500 -8.1500 -8.1433 -8.1433 -0.6046 -0.6046 -0.5683 -0.5683 -0.3861 -0.3861 -0.3656 -0.3656 -0.0010 -0.0010 0.0140 0.0140 0.2373 0.2373 0.2629 0.2629 0.5865 0.5865 0.6306 0.6306 0.7110 0.7110 0.7454 0.7454 0.7669 0.7669 0.8068 0.8068 0.8186 0.8186 0.8881 0.8881 0.9956 0.9956 1.0267 1.0267 1.1161 1.1161 1.1353 1.1353 1.2941 1.2941 1.3777 1.3777 1.4620 1.4620 1.5405 1.5405 1.5916 1.5916 1.6735 1.6735 1.8031 1.8031 1.8410 1.8410 1.9449 1.9449 1.9588 1.9588 2.0522 2.0522 2.1063 2.1063 2.1242 2.1242 2.1630 2.1630 2.2642 2.2642 2.2900 2.2900 4.2293 4.2293 4.2304 4.2304 4.3148 4.3148 4.3164 4.3164 4.4310 4.4310 4.4406 4.4406 4.4723 4.4723 4.4810 4.4810 4.5643 4.5643 4.5752 4.5752 4.5987 4.5987 4.6054 4.6054 5.1149 5.1149 5.1189 5.1189 5.1334 5.1334 5.1387 5.1387 5.3034 5.3034 5.3299 5.3299 5.4513 5.4513 5.4620 5.4620 8.8470 8.8470 9.1477 9.1477 9.4347 9.4347 9.4469 9.4469 9.9491 9.9491 10.0343 10.0343 10.1957 10.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 16878 PWs) bands (ev): -24.8528 -24.8528 -24.8526 -24.8526 -24.8512 -24.8512 -24.8510 -24.8510 -11.1217 -11.1217 -11.1172 -11.1172 -10.8660 -10.8660 -10.8503 -10.8503 -10.5407 -10.5407 -10.5238 -10.5238 -10.4245 -10.4245 -10.3797 -10.3797 -10.2494 -10.2494 -10.2310 -10.2310 -10.2214 -10.2214 -10.1846 -10.1846 -8.5702 -8.5702 -8.5331 -8.5331 -8.5020 -8.5020 -8.4994 -8.4994 -8.3251 -8.3251 -8.2962 -8.2962 -8.2750 -8.2750 -8.2613 -8.2613 -8.2299 -8.2299 -8.2286 -8.2286 -8.1985 -8.1985 -8.1909 -8.1909 -0.6230 -0.6230 -0.5194 -0.5194 -0.4485 -0.4485 -0.3756 -0.3756 -0.1101 -0.1101 -0.0475 -0.0475 0.0215 0.0215 0.1179 0.1179 0.3107 0.3107 0.3303 0.3303 0.4933 0.4933 0.5799 0.5799 0.6582 0.6582 0.7083 0.7083 0.7561 0.7561 0.8991 0.8991 1.0064 1.0064 1.0463 1.0463 1.0776 1.0776 1.0902 1.0902 1.1202 1.1202 1.1786 1.1786 1.3127 1.3127 1.4466 1.4466 1.4946 1.4946 1.5964 1.5964 1.6911 1.6911 1.7512 1.7512 1.7778 1.7778 1.8231 1.8231 1.8413 1.8413 1.8843 1.8843 1.9101 1.9101 1.9724 1.9724 2.1519 2.1519 2.1858 2.1858 4.3130 4.3130 4.3169 4.3169 4.3955 4.3955 4.4033 4.4033 4.4377 4.4377 4.4436 4.4436 4.4730 4.4730 4.5061 4.5061 4.5207 4.5207 4.5366 4.5366 4.5848 4.5848 4.5910 4.5910 5.0496 5.0496 5.0546 5.0546 5.1315 5.1315 5.1462 5.1462 5.3282 5.3282 5.3674 5.3674 5.4366 5.4366 5.4774 5.4774 9.4101 9.4101 9.5116 9.5116 9.7600 9.7600 9.7609 9.7609 10.0764 10.0764 10.3197 10.3197 10.4937 10.4937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.0906 ( 16871 PWs) bands (ev): -24.8527 -24.8527 -24.8526 -24.8526 -24.8511 -24.8511 -24.8510 -24.8510 -11.1206 -11.1206 -11.1183 -11.1183 -10.8622 -10.8622 -10.8544 -10.8544 -10.5365 -10.5365 -10.5281 -10.5281 -10.4147 -10.4147 -10.3926 -10.3926 -10.2450 -10.2450 -10.2355 -10.2355 -10.2102 -10.2102 -10.1920 -10.1920 -8.5704 -8.5704 -8.5334 -8.5334 -8.5020 -8.5020 -8.4993 -8.4993 -8.3248 -8.3248 -8.2973 -8.2973 -8.2751 -8.2751 -8.2616 -8.2616 -8.2292 -8.2292 -8.2285 -8.2285 -8.1981 -8.1981 -8.1908 -8.1908 -0.5954 -0.5954 -0.5426 -0.5426 -0.4355 -0.4355 -0.3997 -0.3997 -0.1155 -0.1155 -0.0913 -0.0913 0.0471 0.0471 0.0950 0.0950 0.3538 0.3538 0.4303 0.4303 0.4573 0.4573 0.6097 0.6097 0.6199 0.6199 0.6544 0.6544 0.8084 0.8084 0.8862 0.8862 1.0104 1.0104 1.0411 1.0411 1.0810 1.0810 1.0874 1.0874 1.1103 1.1103 1.1572 1.1572 1.3268 1.3268 1.3888 1.3888 1.5291 1.5291 1.5778 1.5778 1.6754 1.6754 1.7347 1.7347 1.7884 1.7884 1.8159 1.8159 1.8503 1.8503 1.8762 1.8762 1.9575 1.9575 1.9882 1.9882 2.1581 2.1581 2.1756 2.1756 4.3123 4.3123 4.3169 4.3169 4.3965 4.3965 4.4025 4.4025 4.4382 4.4382 4.4421 4.4421 4.4797 4.4797 4.5013 4.5013 4.5246 4.5246 4.5327 4.5327 4.5808 4.5808 4.5911 4.5911 5.0480 5.0480 5.0505 5.0505 5.1326 5.1326 5.1403 5.1403 5.3389 5.3389 5.3576 5.3576 5.4529 5.4529 5.4724 5.4724 9.4749 9.4749 9.5795 9.5795 9.6425 9.6425 9.7035 9.7035 10.1628 10.1628 10.3804 10.3804 10.4620 10.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1471-0.0000 ( 16869 PWs) bands (ev): -24.8524 -24.8524 -24.8522 -24.8522 -24.8516 -24.8516 -24.8514 -24.8514 -11.1139 -11.1139 -11.1116 -11.1116 -10.8644 -10.8644 -10.8564 -10.8564 -10.5759 -10.5759 -10.5733 -10.5733 -10.3704 -10.3704 -10.3531 -10.3531 -10.2413 -10.2413 -10.2274 -10.2274 -10.2215 -10.2215 -10.1975 -10.1975 -8.5612 -8.5612 -8.5412 -8.5412 -8.5044 -8.5044 -8.5012 -8.5012 -8.3177 -8.3177 -8.2958 -8.2958 -8.2872 -8.2872 -8.2781 -8.2781 -8.2233 -8.2233 -8.2189 -8.2189 -8.1958 -8.1958 -8.1888 -8.1888 -0.5470 -0.5470 -0.4875 -0.4875 -0.4282 -0.4282 -0.4063 -0.4063 -0.1643 -0.1643 -0.1515 -0.1515 0.1116 0.1116 0.1187 0.1187 0.3733 0.3733 0.3946 0.3946 0.4165 0.4165 0.4634 0.4634 0.5152 0.5152 0.5863 0.5863 0.8952 0.8952 0.9376 0.9376 0.9556 0.9556 0.9593 0.9593 1.0794 1.0794 1.1158 1.1158 1.2317 1.2317 1.2484 1.2484 1.2663 1.2663 1.4069 1.4069 1.5442 1.5442 1.5676 1.5676 1.7278 1.7278 1.7419 1.7419 1.7713 1.7713 1.8181 1.8181 1.9242 1.9242 1.9512 1.9512 1.9668 1.9668 1.9994 1.9994 2.1417 2.1417 2.1540 2.1540 4.3177 4.3177 4.3218 4.3218 4.3856 4.3856 4.3884 4.3884 4.4185 4.4185 4.4540 4.4540 4.4736 4.4736 4.4843 4.4843 4.5153 4.5153 4.5338 4.5338 4.5773 4.5773 4.5828 4.5828 5.0290 5.0290 5.0363 5.0363 5.1240 5.1240 5.1294 5.1294 5.3525 5.3525 5.3579 5.3579 5.4325 5.4325 5.4529 5.4529 9.4495 9.4495 9.4652 9.4652 9.7677 9.7677 9.8138 9.8138 10.1572 10.1572 10.4207 10.4207 10.4323 10.4323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1471 0.0906 ( 16859 PWs) bands (ev): -24.8523 -24.8523 -24.8522 -24.8522 -24.8515 -24.8515 -24.8514 -24.8514 -11.1133 -11.1133 -11.1121 -11.1121 -10.8626 -10.8626 -10.8586 -10.8586 -10.5749 -10.5749 -10.5736 -10.5736 -10.3677 -10.3677 -10.3591 -10.3591 -10.2364 -10.2364 -10.2267 -10.2267 -10.2181 -10.2181 -10.2036 -10.2036 -8.5612 -8.5612 -8.5416 -8.5416 -8.5041 -8.5041 -8.5015 -8.5015 -8.3168 -8.3168 -8.2991 -8.2991 -8.2840 -8.2840 -8.2799 -8.2799 -8.2228 -8.2228 -8.2187 -8.2187 -8.1948 -8.1948 -8.1893 -8.1893 -0.5320 -0.5320 -0.4995 -0.4995 -0.4358 -0.4358 -0.4214 -0.4214 -0.1534 -0.1534 -0.1350 -0.1350 0.1076 0.1076 0.1203 0.1203 0.3416 0.3416 0.3745 0.3745 0.4712 0.4712 0.4899 0.4899 0.5066 0.5066 0.5665 0.5665 0.9177 0.9177 0.9340 0.9340 0.9719 0.9719 0.9926 0.9926 1.0388 1.0388 1.0802 1.0802 1.2016 1.2016 1.2313 1.2313 1.3138 1.3138 1.3732 1.3732 1.5387 1.5387 1.5905 1.5905 1.7374 1.7374 1.7715 1.7715 1.7917 1.7917 1.8290 1.8290 1.8794 1.8794 1.9108 1.9108 1.9769 1.9769 2.0000 2.0000 2.1543 2.1543 2.1635 2.1635 4.3185 4.3185 4.3215 4.3215 4.3859 4.3859 4.3877 4.3877 4.4264 4.4264 4.4439 4.4439 4.4757 4.4757 4.4837 4.4837 4.5187 4.5187 4.5283 4.5283 4.5775 4.5775 4.5820 4.5820 5.0313 5.0313 5.0359 5.0359 5.1251 5.1251 5.1297 5.1297 5.3537 5.3537 5.3594 5.3594 5.4359 5.4359 5.4465 5.4465 9.4851 9.4851 9.4960 9.4960 9.7187 9.7187 9.7460 9.7460 10.2352 10.2352 10.3450 10.3450 10.5492 10.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 16874 PWs) bands (ev): -24.8461 -24.8461 -24.8460 -24.8460 -24.8447 -24.8447 -24.8446 -24.8446 -10.9693 -10.9693 -10.9660 -10.9660 -10.8737 -10.8737 -10.8694 -10.8694 -10.4626 -10.4626 -10.4369 -10.4369 -10.3974 -10.3974 -10.3952 -10.3952 -10.2553 -10.2553 -10.2371 -10.2371 -10.1562 -10.1562 -10.1445 -10.1445 -8.6098 -8.6098 -8.5824 -8.5824 -8.5160 -8.5160 -8.5065 -8.5065 -8.3592 -8.3592 -8.3360 -8.3360 -8.2793 -8.2793 -8.2678 -8.2678 -8.2627 -8.2627 -8.2550 -8.2550 -8.2389 -8.2389 -8.2269 -8.2269 -0.8006 -0.8006 -0.6755 -0.6755 -0.6019 -0.6019 -0.5585 -0.5585 -0.2197 -0.2197 -0.2132 -0.2132 -0.1596 -0.1596 -0.1192 -0.1192 0.3368 0.3368 0.3748 0.3748 0.4196 0.4196 0.4887 0.4887 0.5901 0.5901 0.6865 0.6865 0.8921 0.8921 0.9276 0.9276 0.9626 0.9626 1.0079 1.0079 1.0802 1.0802 1.0934 1.0934 1.1493 1.1493 1.1727 1.1727 1.1738 1.1738 1.2424 1.2424 1.4936 1.4936 1.5494 1.5494 1.5669 1.5669 1.6305 1.6305 1.7100 1.7100 1.7506 1.7506 1.7924 1.7924 1.8041 1.8041 1.8596 1.8596 1.8675 1.8675 1.9968 1.9968 2.0243 2.0243 4.3405 4.3405 4.3517 4.3517 4.3776 4.3776 4.3885 4.3885 4.4030 4.4030 4.4066 4.4066 4.4293 4.4293 4.4357 4.4357 4.5101 4.5101 4.5408 4.5408 4.5463 4.5463 4.5690 4.5690 5.1165 5.1165 5.1227 5.1227 5.1673 5.1673 5.1735 5.1735 5.3275 5.3275 5.3605 5.3605 5.4269 5.4269 5.4774 5.4774 9.2328 9.2328 9.3489 9.3489 9.8644 9.8644 10.0021 10.0021 10.3117 10.3117 10.5398 10.5398 10.5445 10.5445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.0906 ( 16863 PWs) bands (ev): -24.8461 -24.8461 -24.8460 -24.8460 -24.8447 -24.8447 -24.8446 -24.8446 -10.9685 -10.9685 -10.9669 -10.9669 -10.8726 -10.8726 -10.8705 -10.8705 -10.4570 -10.4570 -10.4445 -10.4445 -10.3953 -10.3953 -10.3945 -10.3945 -10.2517 -10.2517 -10.2425 -10.2425 -10.1528 -10.1528 -10.1467 -10.1467 -8.6097 -8.6097 -8.5825 -8.5825 -8.5160 -8.5160 -8.5065 -8.5065 -8.3593 -8.3593 -8.3358 -8.3358 -8.2803 -8.2803 -8.2696 -8.2696 -8.2604 -8.2604 -8.2533 -8.2533 -8.2391 -8.2391 -8.2281 -8.2281 -0.7719 -0.7719 -0.7086 -0.7086 -0.5966 -0.5966 -0.5730 -0.5730 -0.2190 -0.2190 -0.2170 -0.2170 -0.1384 -0.1384 -0.1168 -0.1168 0.3364 0.3364 0.3528 0.3528 0.4289 0.4289 0.4648 0.4648 0.6336 0.6336 0.6776 0.6776 0.9060 0.9060 0.9180 0.9180 0.9679 0.9679 1.0309 1.0309 1.0637 1.0637 1.0877 1.0877 1.1292 1.1292 1.1506 1.1506 1.2111 1.2111 1.2400 1.2400 1.5115 1.5115 1.5661 1.5661 1.5840 1.5840 1.5904 1.5904 1.7041 1.7041 1.7351 1.7351 1.7690 1.7690 1.7876 1.7876 1.8620 1.8620 1.8758 1.8758 2.0204 2.0204 2.0310 2.0310 4.3444 4.3444 4.3517 4.3517 4.3781 4.3781 4.3865 4.3865 4.4007 4.4007 4.4116 4.4116 4.4261 4.4261 4.4366 4.4366 4.5137 4.5137 4.5340 4.5340 4.5478 4.5478 4.5664 4.5664 5.1164 5.1164 5.1204 5.1204 5.1693 5.1693 5.1723 5.1723 5.3410 5.3410 5.3599 5.3599 5.4336 5.4336 5.4611 5.4611 9.3412 9.3412 9.4312 9.4312 9.7553 9.7553 9.8560 9.8560 10.3397 10.3397 10.4313 10.4313 10.5645 10.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1471-0.0000 ( 16893 PWs) bands (ev): -24.8458 -24.8458 -24.8457 -24.8457 -24.8450 -24.8450 -24.8450 -24.8450 -10.9666 -10.9666 -10.9649 -10.9649 -10.8735 -10.8735 -10.8714 -10.8714 -10.4677 -10.4677 -10.4575 -10.4575 -10.3861 -10.3861 -10.3819 -10.3819 -10.2329 -10.2329 -10.2148 -10.2148 -10.1838 -10.1838 -10.1684 -10.1684 -8.5841 -8.5841 -8.5610 -8.5610 -8.5349 -8.5349 -8.5207 -8.5207 -8.3400 -8.3400 -8.3228 -8.3228 -8.2947 -8.2947 -8.2885 -8.2885 -8.2567 -8.2567 -8.2531 -8.2531 -8.2437 -8.2437 -8.2344 -8.2344 -0.7705 -0.7705 -0.7056 -0.7056 -0.6928 -0.6928 -0.6506 -0.6506 -0.1084 -0.1084 -0.0589 -0.0589 -0.0152 -0.0152 0.0609 0.0609 0.2416 0.2416 0.2821 0.2821 0.3174 0.3174 0.3619 0.3619 0.6029 0.6029 0.6069 0.6069 0.8300 0.8300 0.9238 0.9238 0.9688 0.9688 1.0132 1.0132 1.0708 1.0708 1.0747 1.0747 1.1998 1.1998 1.2241 1.2241 1.2653 1.2653 1.2891 1.2891 1.4580 1.4580 1.4723 1.4723 1.5424 1.5424 1.6211 1.6211 1.7199 1.7199 1.7369 1.7369 1.7648 1.7648 1.8225 1.8225 1.9023 1.9023 1.9158 1.9158 1.9741 1.9741 1.9918 1.9918 4.3432 4.3432 4.3540 4.3540 4.3820 4.3820 4.3844 4.3844 4.4037 4.4037 4.4188 4.4188 4.4371 4.4371 4.4438 4.4438 4.5179 4.5179 4.5350 4.5350 4.5475 4.5475 4.5626 4.5626 5.1114 5.1114 5.1153 5.1153 5.1652 5.1652 5.1692 5.1692 5.3680 5.3680 5.4081 5.4081 5.4241 5.4241 5.4549 5.4549 9.3667 9.3667 9.5627 9.5627 9.7033 9.7033 9.8055 9.8055 10.2700 10.2700 10.3055 10.3055 10.4443 10.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1471 0.0906 ( 16897 PWs) bands (ev): -24.8457 -24.8457 -24.8457 -24.8457 -24.8450 -24.8450 -24.8450 -24.8450 -10.9662 -10.9662 -10.9653 -10.9653 -10.8730 -10.8730 -10.8720 -10.8720 -10.4649 -10.4649 -10.4598 -10.4598 -10.3853 -10.3853 -10.3832 -10.3832 -10.2287 -10.2287 -10.2196 -10.2196 -10.1796 -10.1796 -10.1718 -10.1718 -8.5838 -8.5838 -8.5612 -8.5612 -8.5346 -8.5346 -8.5209 -8.5209 -8.3399 -8.3399 -8.3230 -8.3230 -8.2936 -8.2936 -8.2903 -8.2903 -8.2552 -8.2552 -8.2535 -8.2535 -8.2430 -8.2430 -8.2356 -8.2356 -0.7566 -0.7566 -0.7270 -0.7270 -0.6776 -0.6776 -0.6592 -0.6592 -0.1030 -0.1030 -0.0819 -0.0819 0.0079 0.0079 0.0397 0.0397 0.2479 0.2479 0.2669 0.2669 0.3367 0.3367 0.3563 0.3563 0.6250 0.6250 0.6375 0.6375 0.8602 0.8602 0.9196 0.9196 0.9463 0.9463 0.9972 0.9972 1.0108 1.0108 1.0773 1.0773 1.2071 1.2071 1.2211 1.2211 1.2780 1.2780 1.2931 1.2931 1.4678 1.4678 1.4808 1.4808 1.5610 1.5610 1.5998 1.5998 1.7186 1.7186 1.7334 1.7334 1.7523 1.7523 1.7770 1.7770 1.9134 1.9134 1.9255 1.9255 1.9938 1.9938 2.0084 2.0084 4.3462 4.3462 4.3521 4.3521 4.3818 4.3818 4.3840 4.3840 4.4060 4.4060 4.4140 4.4140 4.4383 4.4383 4.4434 4.4434 4.5198 4.5198 4.5302 4.5302 4.5499 4.5499 4.5599 4.5599 5.1128 5.1128 5.1149 5.1149 5.1653 5.1653 5.1685 5.1685 5.3788 5.3788 5.3994 5.3994 5.4302 5.4302 5.4462 5.4462 9.4541 9.4541 9.5833 9.5833 9.6952 9.6952 9.7554 9.7554 10.2863 10.2863 10.3299 10.3299 10.4262 10.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8282 ev ! total energy = -896.58603798 Ry Harris-Foulkes estimate = -896.58603799 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -185.72948096 Ry hartree contribution = 176.09812269 Ry xc contribution = -298.06367673 Ry ewald contribution = -588.89100298 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 12 iterations Writing output data file KFeCl3.save init_run : 7.84s CPU 8.07s WALL ( 1 calls) electrons : 272.93s CPU 277.92s WALL ( 1 calls) Called by init_run: wfcinit : 7.21s CPU 7.32s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 236.24s CPU 237.80s WALL ( 13 calls) sum_band : 32.90s CPU 33.18s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 3.73s CPU 3.79s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.64s WALL ( 432 calls) cegterg : 226.20s CPU 227.64s WALL ( 208 calls) Called by sum_band: sum_band:bec : 5.30s CPU 5.32s WALL ( 208 calls) addusdens : 1.92s CPU 1.94s WALL ( 13 calls) Called by *egterg: h_psi : 127.20s CPU 128.65s WALL ( 985 calls) s_psi : 24.31s CPU 24.31s WALL ( 985 calls) g_psi : 0.17s CPU 0.17s WALL ( 761 calls) cdiaghg : 54.44s CPU 54.51s WALL ( 953 calls) cegterg:over : 10.08s CPU 10.13s WALL ( 761 calls) cegterg:upda : 6.95s CPU 6.96s WALL ( 761 calls) cegterg:last : 2.95s CPU 2.95s WALL ( 208 calls) cdiaghg:chol : 2.46s CPU 2.45s WALL ( 953 calls) cdiaghg:inve : 1.88s CPU 1.97s WALL ( 953 calls) cdiaghg:para : 4.36s CPU 4.26s WALL ( 1906 calls) Called by h_psi: h_psi:vloc : 89.82s CPU 91.09s WALL ( 985 calls) h_psi:vnl : 37.07s CPU 37.22s WALL ( 985 calls) add_vuspsi : 19.25s CPU 19.27s WALL ( 985 calls) General routines calbec : 24.82s CPU 24.94s WALL ( 1193 calls) fft : 0.33s CPU 0.34s WALL ( 397 calls) ffts : 0.03s CPU 0.05s WALL ( 104 calls) fftw : 103.80s CPU 105.11s WALL ( 456980 calls) interpolate : 0.12s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 72.39s CPU 74.07s WALL ( 457481 calls) PWSCF : 4m53.40s CPU 5m 2.23s WALL This run was terminated on: 6:57:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=