Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:11:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 32 9 2251 1680 245 Max 40 33 10 2262 1717 251 Sum 2859 2347 657 162495 122059 17917 bravais-lattice index = 14 lattice parameter (alat) = 10.3619 a.u. unit-cell volume = 1648.6775 (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 = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.361935 celldm(2)= 1.031769 celldm(3)= 1.436252 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.031769 0.000000 ) a(3) = ( 0.000000 0.000000 1.436252 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.969209 -0.000000 ) b(3) = ( 0.000000 0.000000 0.696257 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Na 9.00 22.98980 Na( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7181259 ) 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 ) ( -0.5158846 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7181259 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5158846 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7181259 ) 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 ) ( 0.5158846 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7181259 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5158846 ) ( 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2320856), wk = 0.0416667 k( 3) = ( 0.0000000 0.2423023 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2423023 0.2320856), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4846045 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4846045 0.2320856), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2320856), wk = 0.0833333 k( 9) = ( 0.2500000 0.2423023 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2423023 0.2320856), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4846045 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4846045 0.2320856), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2320856), wk = 0.0416667 k( 15) = ( -0.5000000 0.2423023 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2423023 0.2320856), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4846045 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4846045 0.2320856), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 162495 G-vectors FFT dimensions: ( 60, 64, 90) Smooth grid: 122059 G-vectors FFT dimensions: ( 54, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 454, 182) NL pseudopotentials 1.25 Mb ( 227, 360) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2253) G-vector shells 0.01 Mb ( 1146) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 454, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.00 Mb ( 360, 2, 182) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 151.97269, renormalised to 152.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 70.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 25.0 secs total energy = -1218.86909982 Ry Harris-Foulkes estimate = -1220.14184020 Ry estimated scf accuracy < 2.05866988 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.9 total cpu time spent up to now is 47.5 secs total energy = -1218.09396187 Ry Harris-Foulkes estimate = -1220.78816661 Ry estimated scf accuracy < 7.11718450 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.0 total cpu time spent up to now is 69.2 secs total energy = -1219.67015029 Ry Harris-Foulkes estimate = -1219.90423068 Ry estimated scf accuracy < 0.68358596 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.8 secs total energy = -1219.73612191 Ry Harris-Foulkes estimate = -1219.75469366 Ry estimated scf accuracy < 0.06396513 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 3.8 total cpu time spent up to now is 105.7 secs total energy = -1219.74579098 Ry Harris-Foulkes estimate = -1219.74592323 Ry estimated scf accuracy < 0.00039807 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 5.4 total cpu time spent up to now is 134.4 secs total energy = -1219.74602304 Ry Harris-Foulkes estimate = -1219.74608816 Ry estimated scf accuracy < 0.00019507 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 149.2 secs total energy = -1219.74605102 Ry Harris-Foulkes estimate = -1219.74605129 Ry estimated scf accuracy < 0.00000434 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 2.7 total cpu time spent up to now is 166.2 secs total energy = -1219.74605156 Ry Harris-Foulkes estimate = -1219.74605172 Ry estimated scf accuracy < 0.00000090 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 184.3 secs total energy = -1219.74605174 Ry Harris-Foulkes estimate = -1219.74605183 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.0 total cpu time spent up to now is 200.0 secs total energy = -1219.74605178 Ry Harris-Foulkes estimate = -1219.74605179 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-12, avg # of iterations = 2.9 total cpu time spent up to now is 220.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15275 PWs) bands (ev): -45.7586 -45.7586 -45.7583 -45.7583 -45.7577 -45.7577 -45.7575 -45.7575 -18.8286 -18.8286 -18.7285 -18.7285 -18.6036 -18.6036 -18.5761 -18.5761 -18.5620 -18.5620 -18.4889 -18.4889 -18.4177 -18.4177 -18.3998 -18.3998 -18.3724 -18.3724 -18.3718 -18.3718 -18.3310 -18.3310 -18.3244 -18.3244 -17.7706 -17.7706 -17.7668 -17.7668 -17.7149 -17.7149 -17.6791 -17.6791 -17.6158 -17.6158 -17.6135 -17.6135 -17.5754 -17.5754 -17.5419 -17.5419 -17.5135 -17.5135 -17.5093 -17.5093 -17.4680 -17.4680 -17.4420 -17.4420 -2.1394 -2.1394 -1.9222 -1.9222 -1.5192 -1.5192 -1.1413 -1.1413 -1.1112 -1.1112 -1.0299 -1.0299 -0.9745 -0.9745 -0.9659 -0.9659 -0.9401 -0.9401 -0.9113 -0.9113 -0.8535 -0.8535 -0.8379 -0.8379 -0.8165 -0.8165 -0.8005 -0.8005 -0.6673 -0.6673 -0.4412 -0.4412 -0.2891 -0.2891 -0.1228 -0.1228 0.1427 0.1427 0.2019 0.2019 0.2407 0.2407 0.3398 0.3398 0.3555 0.3555 0.3657 0.3657 0.3816 0.3816 0.6351 0.6351 0.6374 0.6374 0.7472 0.7472 0.7653 0.7653 0.8112 0.8112 0.8156 0.8156 0.8374 0.8374 0.8521 0.8521 0.8675 0.8675 0.8934 0.8934 0.9452 0.9452 4.8982 4.8982 4.9126 4.9126 4.9575 4.9575 5.0076 5.0076 5.1342 5.1342 5.1535 5.1535 5.2527 5.2527 5.2720 5.2720 5.3333 5.3333 5.3566 5.3566 5.4621 5.4621 5.5922 5.5922 5.8689 5.8689 5.8819 5.8819 5.8980 5.8980 6.0460 6.0460 6.3216 6.3216 7.0379 7.0379 7.0759 7.0759 7.0874 7.0874 7.6656 7.6656 10.8202 10.8202 11.1969 11.1969 12.7842 12.7842 12.8331 12.8331 13.2234 13.2234 13.6806 13.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2321 ( 15287 PWs) bands (ev): -45.7585 -45.7585 -45.7584 -45.7584 -45.7577 -45.7577 -45.7575 -45.7575 -18.8050 -18.8050 -18.7555 -18.7555 -18.5821 -18.5821 -18.5643 -18.5643 -18.5634 -18.5634 -18.5194 -18.5194 -18.4112 -18.4112 -18.4014 -18.4014 -18.3838 -18.3838 -18.3810 -18.3810 -18.3238 -18.3238 -18.3183 -18.3183 -17.7683 -17.7683 -17.7662 -17.7662 -17.7065 -17.7065 -17.6885 -17.6885 -17.6136 -17.6136 -17.6116 -17.6116 -17.5666 -17.5666 -17.5482 -17.5482 -17.5164 -17.5164 -17.5125 -17.5125 -17.4609 -17.4609 -17.4479 -17.4479 -2.0686 -2.0686 -1.9607 -1.9607 -1.4260 -1.4260 -1.1837 -1.1837 -1.0616 -1.0616 -1.0440 -1.0440 -0.9931 -0.9931 -0.9776 -0.9776 -0.9140 -0.9140 -0.9094 -0.9094 -0.8643 -0.8643 -0.8549 -0.8549 -0.7628 -0.7628 -0.7387 -0.7387 -0.6042 -0.6042 -0.5784 -0.5784 -0.3169 -0.3169 -0.2782 -0.2782 0.0715 0.0715 0.1590 0.1590 0.2247 0.2247 0.3539 0.3539 0.3577 0.3577 0.4283 0.4283 0.5237 0.5237 0.5735 0.5735 0.6672 0.6672 0.6731 0.6731 0.7701 0.7701 0.7818 0.7818 0.8102 0.8102 0.8335 0.8335 0.8463 0.8463 0.8649 0.8649 0.8918 0.8918 0.9466 0.9466 4.9325 4.9325 4.9410 4.9410 5.0058 5.0058 5.0715 5.0715 5.1251 5.1251 5.1890 5.1890 5.2394 5.2394 5.2626 5.2626 5.3650 5.3650 5.3759 5.3759 5.4804 5.4804 5.5442 5.5442 5.8781 5.8781 5.8856 5.8856 5.9473 5.9473 6.1811 6.1811 6.2659 6.2659 6.7776 6.7776 7.0796 7.0796 7.0849 7.0849 8.1461 8.1461 9.3920 9.3920 12.7075 12.7075 12.9493 12.9493 13.1235 13.1235 13.2730 13.2730 13.4816 13.4816 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 0.2423-0.0000 ( 15288 PWs) bands (ev): -45.7585 -45.7585 -45.7582 -45.7582 -45.7579 -45.7579 -45.7576 -45.7576 -18.8130 -18.8130 -18.6799 -18.6799 -18.6633 -18.6633 -18.5654 -18.5654 -18.5205 -18.5205 -18.4831 -18.4831 -18.4200 -18.4200 -18.4122 -18.4122 -18.4002 -18.4002 -18.3838 -18.3838 -18.3756 -18.3756 -18.3181 -18.3181 -17.7584 -17.7584 -17.7432 -17.7432 -17.7142 -17.7142 -17.6748 -17.6748 -17.6062 -17.6062 -17.5925 -17.5925 -17.5719 -17.5719 -17.5383 -17.5383 -17.5231 -17.5231 -17.5179 -17.5179 -17.4823 -17.4823 -17.4608 -17.4608 -2.0096 -2.0096 -1.7792 -1.7792 -1.5604 -1.5604 -1.1642 -1.1642 -1.1350 -1.1350 -1.0152 -1.0152 -0.9544 -0.9544 -0.9247 -0.9247 -0.9214 -0.9214 -0.8897 -0.8897 -0.8260 -0.8260 -0.8138 -0.8138 -0.7472 -0.7472 -0.6840 -0.6840 -0.6214 -0.6214 -0.5585 -0.5585 -0.4555 -0.4555 -0.1759 -0.1759 0.1158 0.1158 0.1563 0.1563 0.3251 0.3251 0.3670 0.3670 0.4013 0.4013 0.4642 0.4642 0.4684 0.4684 0.4869 0.4869 0.5481 0.5481 0.6032 0.6032 0.6453 0.6453 0.6829 0.6829 0.7408 0.7408 0.7703 0.7703 0.8160 0.8160 0.8387 0.8387 0.8893 0.8893 0.9275 0.9275 4.9671 4.9671 4.9947 4.9947 5.0556 5.0556 5.0886 5.0886 5.1771 5.1771 5.1860 5.1860 5.2680 5.2680 5.2888 5.2888 5.3533 5.3533 5.3804 5.3804 5.4361 5.4361 5.5407 5.5407 5.8986 5.8986 5.9246 5.9246 5.9592 5.9592 6.0161 6.0161 6.4585 6.4585 6.8275 6.8275 6.8557 6.8557 6.9602 6.9602 8.1874 8.1874 11.1115 11.1115 11.1658 11.1658 11.4738 11.4738 13.0320 13.0320 13.1007 13.1007 13.1112 13.1112 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 0.2423 0.2321 ( 15279 PWs) bands (ev): -45.7584 -45.7584 -45.7583 -45.7583 -45.7578 -45.7578 -45.7577 -45.7577 -18.7838 -18.7838 -18.7188 -18.7188 -18.6351 -18.6351 -18.5688 -18.5688 -18.5418 -18.5418 -18.5020 -18.5020 -18.4105 -18.4105 -18.4059 -18.4059 -18.3914 -18.3914 -18.3873 -18.3873 -18.3667 -18.3667 -18.3274 -18.3274 -17.7522 -17.7522 -17.7438 -17.7438 -17.7052 -17.7052 -17.6849 -17.6849 -17.5995 -17.5995 -17.5914 -17.5914 -17.5655 -17.5655 -17.5465 -17.5465 -17.5258 -17.5258 -17.5220 -17.5220 -17.4768 -17.4768 -17.4659 -17.4659 -1.9314 -1.9314 -1.8159 -1.8159 -1.4579 -1.4579 -1.2188 -1.2188 -1.0619 -1.0619 -1.0513 -1.0513 -1.0185 -1.0185 -0.9468 -0.9468 -0.8730 -0.8730 -0.8673 -0.8673 -0.8558 -0.8558 -0.7961 -0.7961 -0.7825 -0.7825 -0.7194 -0.7194 -0.5558 -0.5558 -0.5101 -0.5101 -0.2631 -0.2631 -0.2121 -0.2121 -0.1186 -0.1186 -0.0131 -0.0131 0.2245 0.2245 0.2662 0.2662 0.3811 0.3811 0.4161 0.4161 0.4445 0.4445 0.5205 0.5205 0.5668 0.5668 0.6241 0.6241 0.7353 0.7353 0.7514 0.7514 0.7779 0.7779 0.8006 0.8006 0.8113 0.8113 0.8520 0.8520 0.8901 0.8901 0.9239 0.9239 5.0319 5.0319 5.0409 5.0409 5.0692 5.0692 5.1298 5.1298 5.1766 5.1766 5.2326 5.2326 5.2763 5.2763 5.3080 5.3080 5.3537 5.3537 5.3638 5.3638 5.4439 5.4439 5.4911 5.4911 5.9361 5.9361 5.9510 5.9510 6.0002 6.0002 6.2256 6.2256 6.2998 6.2998 6.7145 6.7145 6.8340 6.8340 6.8471 6.8471 8.6092 8.6092 9.7459 9.7459 11.3804 11.3804 12.0267 12.0267 12.9743 12.9743 13.3823 13.3823 13.8240 13.8241 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 = 0.0000-0.4846 0.0000 ( 15292 PWs) bands (ev): -45.7582 -45.7582 -45.7582 -45.7582 -45.7579 -45.7579 -45.7579 -45.7579 -18.7565 -18.7565 -18.7565 -18.7565 -18.5558 -18.5558 -18.5558 -18.5558 -18.5160 -18.5160 -18.5160 -18.5160 -18.4524 -18.4524 -18.4524 -18.4524 -18.4024 -18.4024 -18.4024 -18.4024 -18.3493 -18.3493 -18.3493 -18.3493 -17.7338 -17.7338 -17.7338 -17.7338 -17.6912 -17.6912 -17.6912 -17.6912 -17.5892 -17.5892 -17.5892 -17.5892 -17.5453 -17.5453 -17.5453 -17.5453 -17.5152 -17.5152 -17.5152 -17.5152 -17.5040 -17.5040 -17.5040 -17.5040 -1.7404 -1.7404 -1.7404 -1.7404 -1.4802 -1.4802 -1.4802 -1.4802 -1.0376 -1.0376 -1.0376 -1.0376 -0.9422 -0.9422 -0.9422 -0.9422 -0.7758 -0.7758 -0.7758 -0.7758 -0.7659 -0.7659 -0.7659 -0.7659 -0.7045 -0.7045 -0.7045 -0.7045 -0.5540 -0.5540 -0.5540 -0.5540 -0.2530 -0.2530 -0.2530 -0.2530 -0.1576 -0.1576 -0.1576 -0.1576 0.2592 0.2592 0.2592 0.2592 0.3886 0.3886 0.3886 0.3886 0.4875 0.4875 0.4875 0.4875 0.5638 0.5638 0.5638 0.5638 0.6385 0.6385 0.6385 0.6385 0.7484 0.7484 0.7484 0.7484 0.8229 0.8229 0.8229 0.8229 0.8482 0.8482 0.8482 0.8482 5.0935 5.0935 5.0935 5.0935 5.1456 5.1456 5.1456 5.1456 5.2519 5.2519 5.2519 5.2519 5.2857 5.2857 5.2857 5.2857 5.2970 5.2970 5.2970 5.2970 5.4504 5.4504 5.4504 5.4504 5.9447 5.9447 5.9447 5.9447 6.3035 6.3035 6.3035 6.3035 6.3380 6.3380 6.3380 6.3380 6.7439 6.7439 6.7439 6.7439 9.4900 9.4900 9.4900 9.4900 11.9144 11.9144 11.9144 11.9144 12.1829 12.1829 12.1829 12.1829 13.7324 13.7324 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 = 0.0000-0.4846 0.2321 ( 15250 PWs) bands (ev): -45.7581 -45.7581 -45.7581 -45.7581 -45.7580 -45.7580 -45.7580 -45.7580 -18.7221 -18.7221 -18.7212 -18.7212 -18.6361 -18.6361 -18.6347 -18.6347 -18.4758 -18.4758 -18.4695 -18.4695 -18.4507 -18.4507 -18.4408 -18.4408 -18.4016 -18.4016 -18.3943 -18.3943 -18.3639 -18.3639 -18.3590 -18.3590 -17.7259 -17.7259 -17.7167 -17.7167 -17.7032 -17.7032 -17.6964 -17.6964 -17.5831 -17.5831 -17.5726 -17.5726 -17.5594 -17.5594 -17.5514 -17.5514 -17.5148 -17.5148 -17.5135 -17.5135 -17.5090 -17.5090 -17.5064 -17.5064 -1.6456 -1.6456 -1.6454 -1.6454 -1.5069 -1.5069 -1.5063 -1.5063 -1.0456 -1.0456 -1.0410 -1.0410 -0.9468 -0.9468 -0.9416 -0.9416 -0.8995 -0.8995 -0.8919 -0.8919 -0.8171 -0.8171 -0.8126 -0.8126 -0.5298 -0.5298 -0.5297 -0.5297 -0.4231 -0.4231 -0.4205 -0.4205 -0.2312 -0.2312 -0.2213 -0.2213 -0.1690 -0.1690 -0.1608 -0.1608 0.0267 0.0267 0.0286 0.0286 0.0623 0.0623 0.0642 0.0642 0.5430 0.5430 0.5476 0.5476 0.6039 0.6039 0.6063 0.6063 0.7721 0.7721 0.7792 0.7792 0.7954 0.7954 0.8000 0.8000 0.8270 0.8270 0.8360 0.8360 0.8472 0.8472 0.8588 0.8588 5.1642 5.1642 5.1665 5.1665 5.2023 5.2023 5.2051 5.2051 5.2585 5.2585 5.2612 5.2612 5.2846 5.2846 5.2860 5.2860 5.3059 5.3059 5.3062 5.3062 5.3827 5.3827 5.3840 5.3840 6.1182 6.1182 6.1188 6.1188 6.3120 6.3120 6.3125 6.3125 6.3276 6.3276 6.3278 6.3278 6.5390 6.5390 6.5398 6.5398 9.8017 9.8017 9.8026 9.8026 10.7002 10.7002 10.7018 10.7018 13.6238 13.6238 13.6249 13.6249 13.9901 13.9932 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 = 0.2500-0.0000-0.0000 ( 15265 PWs) bands (ev): -45.7585 -45.7585 -45.7582 -45.7582 -45.7578 -45.7578 -45.7576 -45.7576 -18.8109 -18.8109 -18.6867 -18.6867 -18.6749 -18.6749 -18.5745 -18.5745 -18.5214 -18.5214 -18.4690 -18.4690 -18.4585 -18.4585 -18.4462 -18.4462 -18.3862 -18.3862 -18.3671 -18.3671 -18.3203 -18.3203 -18.3159 -18.3159 -17.7665 -17.7665 -17.7495 -17.7495 -17.7120 -17.7120 -17.6686 -17.6686 -17.6161 -17.6161 -17.5918 -17.5918 -17.5697 -17.5697 -17.5454 -17.5454 -17.5175 -17.5175 -17.5132 -17.5132 -17.4819 -17.4819 -17.4512 -17.4512 -2.0540 -2.0540 -1.7915 -1.7915 -1.6054 -1.6054 -1.2657 -1.2657 -1.0322 -1.0322 -1.0269 -1.0269 -1.0195 -1.0195 -0.9294 -0.9294 -0.9285 -0.9285 -0.8976 -0.8976 -0.8384 -0.8384 -0.8194 -0.8194 -0.6970 -0.6970 -0.6705 -0.6705 -0.5472 -0.5472 -0.5458 -0.5458 -0.5397 -0.5397 -0.2290 -0.2290 0.1085 0.1085 0.1793 0.1793 0.3548 0.3548 0.3693 0.3693 0.3956 0.3956 0.4207 0.4207 0.4321 0.4321 0.5201 0.5201 0.6113 0.6113 0.6827 0.6827 0.6966 0.6966 0.7197 0.7197 0.7467 0.7467 0.8113 0.8113 0.8356 0.8356 0.8523 0.8523 0.8929 0.8929 0.8964 0.8964 4.9659 4.9659 4.9895 4.9895 5.0438 5.0438 5.0793 5.0793 5.1688 5.1688 5.1801 5.1801 5.2661 5.2661 5.2863 5.2863 5.3500 5.3500 5.3805 5.3805 5.4367 5.4367 5.5407 5.5407 5.8802 5.8802 5.9283 5.9283 5.9692 5.9692 6.0142 6.0142 6.4570 6.4570 6.8556 6.8556 6.8668 6.8668 6.9595 6.9595 8.2115 8.2115 11.0956 11.0956 11.2774 11.2774 11.4673 11.4673 13.0579 13.0579 13.2189 13.2189 13.4459 13.4463 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 = 0.2500-0.0000 0.2321 ( 15265 PWs) bands (ev): -45.7584 -45.7584 -45.7583 -45.7583 -45.7578 -45.7578 -45.7576 -45.7576 -18.7835 -18.7835 -18.7233 -18.7233 -18.6477 -18.6477 -18.5926 -18.5926 -18.5033 -18.5033 -18.4900 -18.4900 -18.4689 -18.4689 -18.4563 -18.4563 -18.3702 -18.3702 -18.3613 -18.3613 -18.3196 -18.3196 -18.3186 -18.3186 -17.7642 -17.7642 -17.7482 -17.7482 -17.7065 -17.7065 -17.6744 -17.6744 -17.6145 -17.6145 -17.5816 -17.5816 -17.5700 -17.5700 -17.5533 -17.5533 -17.5213 -17.5213 -17.5138 -17.5138 -17.4797 -17.4797 -17.4527 -17.4527 -1.9750 -1.9750 -1.8429 -1.8429 -1.5209 -1.5209 -1.3253 -1.3253 -1.0896 -1.0896 -1.0381 -1.0381 -0.9661 -0.9661 -0.9322 -0.9322 -0.8845 -0.8845 -0.8704 -0.8704 -0.8067 -0.8067 -0.7434 -0.7434 -0.7330 -0.7330 -0.6909 -0.6909 -0.5575 -0.5575 -0.5448 -0.5448 -0.3714 -0.3714 -0.2306 -0.2306 -0.0762 -0.0762 -0.0087 -0.0087 0.1926 0.1926 0.2682 0.2682 0.2811 0.2811 0.3468 0.3468 0.5305 0.5305 0.5878 0.5878 0.6697 0.6697 0.6865 0.6865 0.7310 0.7310 0.7479 0.7479 0.7840 0.7840 0.8194 0.8194 0.8553 0.8553 0.8661 0.8661 0.8983 0.8983 0.9368 0.9368 5.0235 5.0235 5.0299 5.0299 5.0628 5.0628 5.1251 5.1251 5.1704 5.1704 5.2264 5.2264 5.2775 5.2775 5.3035 5.3035 5.3489 5.3489 5.3605 5.3605 5.4453 5.4453 5.4923 5.4923 5.9499 5.9499 5.9561 5.9561 5.9909 5.9909 6.2120 6.2120 6.2944 6.2944 6.7053 6.7053 6.8583 6.8583 6.8638 6.8638 8.6394 8.6394 9.7650 9.7650 11.5509 11.5509 12.2601 12.2601 12.9035 12.9035 13.2816 13.2816 13.5277 13.5277 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 = 0.2500 0.2423-0.0000 ( 15284 PWs) bands (ev): -45.7584 -45.7584 -45.7581 -45.7581 -45.7579 -45.7579 -45.7577 -45.7577 -18.8053 -18.8053 -18.7126 -18.7126 -18.6419 -18.6419 -18.5539 -18.5539 -18.5292 -18.5292 -18.4764 -18.4764 -18.4454 -18.4454 -18.4316 -18.4316 -18.3927 -18.3927 -18.3863 -18.3863 -18.3395 -18.3395 -18.3254 -18.3254 -17.7590 -17.7590 -17.7431 -17.7431 -17.7159 -17.7159 -17.6791 -17.6791 -17.6081 -17.6081 -17.5862 -17.5862 -17.5671 -17.5671 -17.5472 -17.5472 -17.5194 -17.5194 -17.5129 -17.5129 -17.4782 -17.4782 -17.4614 -17.4614 -1.9819 -1.9819 -1.6980 -1.6980 -1.6636 -1.6636 -1.3426 -1.3426 -1.0516 -1.0516 -0.9722 -0.9722 -0.9626 -0.9626 -0.9590 -0.9590 -0.9087 -0.9087 -0.8958 -0.8958 -0.7824 -0.7824 -0.7644 -0.7644 -0.7132 -0.7132 -0.6187 -0.6187 -0.6033 -0.6033 -0.4890 -0.4890 -0.4256 -0.4256 -0.0192 -0.0192 0.0554 0.0554 0.1851 0.1851 0.2080 0.2080 0.2900 0.2900 0.3406 0.3406 0.4315 0.4315 0.4389 0.4389 0.4557 0.4557 0.5362 0.5362 0.6282 0.6282 0.6436 0.6436 0.6897 0.6897 0.7265 0.7265 0.7564 0.7564 0.7964 0.7964 0.8140 0.8140 0.8705 0.8705 0.8851 0.8851 4.9323 4.9323 5.0804 5.0804 5.0939 5.0939 5.1229 5.1229 5.1487 5.1487 5.1933 5.1933 5.2248 5.2248 5.2587 5.2587 5.3437 5.3437 5.3941 5.3941 5.4407 5.4407 5.5227 5.5227 5.8699 5.8699 5.9577 5.9577 5.9758 5.9758 6.0645 6.0645 6.5357 6.5357 6.6558 6.6558 6.6741 6.6741 7.0512 7.0512 8.7083 8.7083 11.3933 11.3933 11.4093 11.4093 11.7098 11.7098 11.7180 11.7180 13.1964 13.1964 13.2524 13.2524 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 = 0.2500 0.2423 0.2321 ( 15266 PWs) bands (ev): -45.7583 -45.7583 -45.7582 -45.7582 -45.7579 -45.7579 -45.7577 -45.7577 -18.7721 -18.7721 -18.6954 -18.6954 -18.6783 -18.6783 -18.6005 -18.6005 -18.5021 -18.5021 -18.4838 -18.4838 -18.4584 -18.4584 -18.4472 -18.4472 -18.3695 -18.3695 -18.3585 -18.3585 -18.3459 -18.3459 -18.3309 -18.3309 -17.7550 -17.7550 -17.7420 -17.7420 -17.7081 -17.7081 -17.6868 -17.6868 -17.6019 -17.6019 -17.5798 -17.5798 -17.5694 -17.5694 -17.5561 -17.5561 -17.5224 -17.5224 -17.5141 -17.5141 -17.4771 -17.4771 -17.4624 -17.4624 -1.8935 -1.8935 -1.7499 -1.7499 -1.5708 -1.5708 -1.3903 -1.3903 -1.0658 -1.0658 -1.0497 -1.0497 -0.9359 -0.9359 -0.9176 -0.9176 -0.8487 -0.8487 -0.8370 -0.8370 -0.7972 -0.7972 -0.7417 -0.7417 -0.6962 -0.6962 -0.6791 -0.6791 -0.5305 -0.5305 -0.4687 -0.4687 -0.3534 -0.3534 -0.2455 -0.2455 -0.0840 -0.0840 0.0089 0.0089 0.1974 0.1974 0.2813 0.2813 0.3162 0.3162 0.3867 0.3867 0.4752 0.4752 0.4959 0.4959 0.5221 0.5221 0.6190 0.6190 0.6912 0.6912 0.7070 0.7070 0.7523 0.7523 0.7818 0.7818 0.8259 0.8259 0.8333 0.8333 0.8545 0.8545 0.9172 0.9172 5.0131 5.0131 5.0959 5.0959 5.1128 5.1128 5.1549 5.1549 5.1981 5.1981 5.2135 5.2135 5.2663 5.2663 5.2838 5.2838 5.3216 5.3216 5.3468 5.3468 5.4375 5.4375 5.4881 5.4881 5.9027 5.9027 5.9555 5.9555 6.1330 6.1330 6.1767 6.1767 6.4484 6.4484 6.4947 6.4947 6.7088 6.7088 6.8807 6.8807 9.0835 9.0835 10.1132 10.1132 11.6363 11.6363 11.9405 11.9405 12.2989 12.2989 12.5858 12.5858 13.1461 13.1461 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 = 0.2500-0.4846 0.0000 ( 15316 PWs) bands (ev): -45.7582 -45.7582 -45.7582 -45.7582 -45.7579 -45.7579 -45.7579 -45.7579 -18.7728 -18.7728 -18.7728 -18.7728 -18.5434 -18.5434 -18.5434 -18.5434 -18.5251 -18.5251 -18.5251 -18.5251 -18.4530 -18.4530 -18.4530 -18.4530 -18.3801 -18.3801 -18.3801 -18.3801 -18.3501 -18.3501 -18.3501 -18.3501 -17.7404 -17.7404 -17.7404 -17.7404 -17.7066 -17.7066 -17.7066 -17.7066 -17.5993 -17.5993 -17.5993 -17.5993 -17.5562 -17.5562 -17.5562 -17.5562 -17.4969 -17.4969 -17.4969 -17.4969 -17.4863 -17.4863 -17.4863 -17.4863 -1.8177 -1.8177 -1.8177 -1.8177 -1.5155 -1.5155 -1.5155 -1.5155 -0.9902 -0.9902 -0.9902 -0.9902 -0.9594 -0.9594 -0.9594 -0.9594 -0.8715 -0.8715 -0.8715 -0.8715 -0.7996 -0.7996 -0.7996 -0.7996 -0.5883 -0.5883 -0.5883 -0.5883 -0.3913 -0.3913 -0.3913 -0.3913 -0.1128 -0.1128 -0.1128 -0.1128 -0.0482 -0.0482 -0.0482 -0.0482 0.1735 0.1735 0.1735 0.1735 0.3224 0.3224 0.3224 0.3224 0.3401 0.3401 0.3401 0.3401 0.6249 0.6249 0.6249 0.6249 0.6640 0.6640 0.6640 0.6640 0.6952 0.6952 0.6952 0.6952 0.7979 0.7979 0.7979 0.7979 0.8349 0.8349 0.8349 0.8349 4.9906 4.9906 4.9906 4.9906 5.1493 5.1493 5.1493 5.1493 5.2045 5.2045 5.2045 5.2045 5.2741 5.2741 5.2741 5.2741 5.3297 5.3297 5.3297 5.3297 5.4801 5.4801 5.4801 5.4801 5.8965 5.8965 5.8965 5.8965 6.1503 6.1503 6.1503 6.1503 6.3270 6.3270 6.3270 6.3270 6.9328 6.9328 6.9328 6.9328 9.9274 9.9274 9.9274 9.9274 12.1955 12.1955 12.1955 12.1955 12.3331 12.3331 12.3331 12.3331 12.4962 12.4962 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 = 0.2500-0.4846 0.2321 ( 15282 PWs) bands (ev): -45.7581 -45.7581 -45.7581 -45.7581 -45.7580 -45.7580 -45.7580 -45.7580 -18.7347 -18.7347 -18.7342 -18.7342 -18.6392 -18.6392 -18.6382 -18.6382 -18.4754 -18.4754 -18.4714 -18.4714 -18.4588 -18.4588 -18.4541 -18.4541 -18.3706 -18.3706 -18.3680 -18.3680 -18.3549 -18.3549 -18.3514 -18.3514 -17.7348 -17.7348 -17.7269 -17.7269 -17.7141 -17.7141 -17.7107 -17.7107 -17.5931 -17.5931 -17.5862 -17.5862 -17.5703 -17.5703 -17.5653 -17.5653 -17.4962 -17.4962 -17.4943 -17.4943 -17.4889 -17.4889 -17.4886 -17.4886 -1.7190 -1.7190 -1.7187 -1.7187 -1.5612 -1.5612 -1.5607 -1.5607 -1.0146 -1.0146 -1.0116 -1.0116 -0.9505 -0.9505 -0.9504 -0.9504 -0.8371 -0.8371 -0.8331 -0.8331 -0.7165 -0.7165 -0.7156 -0.7156 -0.6735 -0.6735 -0.6716 -0.6716 -0.4217 -0.4217 -0.4213 -0.4213 -0.1462 -0.1462 -0.1458 -0.1458 -0.0902 -0.0902 -0.0891 -0.0891 0.0727 0.0727 0.0753 0.0753 0.2860 0.2860 0.2889 0.2889 0.4708 0.4708 0.4743 0.4743 0.5172 0.5172 0.5207 0.5207 0.6767 0.6767 0.6816 0.6816 0.7454 0.7454 0.7476 0.7476 0.7980 0.7980 0.8058 0.8058 0.8586 0.8586 0.8604 0.8604 5.0633 5.0633 5.0646 5.0646 5.1632 5.1632 5.1645 5.1645 5.2313 5.2313 5.2316 5.2316 5.2742 5.2742 5.2775 5.2775 5.3446 5.3446 5.3456 5.3456 5.4406 5.4406 5.4406 5.4406 5.9777 5.9777 5.9783 5.9783 6.1094 6.1094 6.1099 6.1099 6.4289 6.4289 6.4296 6.4296 6.7464 6.7464 6.7467 6.7467 10.2133 10.2133 10.2138 10.2138 11.0433 11.0433 11.0444 11.0444 12.6532 12.6533 12.6547 12.6547 13.2266 13.2272 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 =-0.5000 0.0000 0.0000 ( 15194 PWs) bands (ev): -45.7582 -45.7582 -45.7582 -45.7582 -45.7578 -45.7578 -45.7578 -45.7578 -18.7572 -18.7572 -18.7572 -18.7572 -18.5819 -18.5819 -18.5819 -18.5819 -18.5505 -18.5505 -18.5505 -18.5505 -18.4216 -18.4216 -18.4216 -18.4216 -18.4049 -18.4049 -18.4049 -18.4049 -18.3131 -18.3131 -18.3131 -18.3131 -17.7485 -17.7485 -17.7485 -17.7485 -17.6855 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9.5733 9.5733 9.5733 9.5733 11.9277 11.9277 11.9277 11.9277 12.1855 12.1855 12.1855 12.1855 13.7657 13.7657 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 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PWs) bands (ev): -45.7581 -45.7581 -45.7581 -45.7581 -45.7579 -45.7579 -45.7579 -45.7579 -18.7363 -18.7363 -18.7362 -18.7362 -18.6442 -18.6442 -18.6442 -18.6442 -18.5095 -18.5095 -18.5092 -18.5092 -18.4354 -18.4354 -18.4332 -18.4332 -18.3602 -18.3602 -18.3576 -18.3576 -18.3412 -18.3412 -18.3404 -18.3404 -17.7443 -17.7443 -17.7433 -17.7433 -17.7029 -17.7029 -17.7025 -17.7025 -17.5985 -17.5985 -17.5953 -17.5953 -17.5652 -17.5652 -17.5631 -17.5631 -17.5057 -17.5057 -17.5056 -17.5056 -17.4713 -17.4713 -17.4709 -17.4709 -1.7666 -1.7666 -1.7659 -1.7659 -1.5960 -1.5960 -1.5951 -1.5951 -1.0607 -1.0607 -1.0597 -1.0597 -0.8847 -0.8847 -0.8787 -0.8787 -0.8320 -0.8320 -0.8230 -0.8230 -0.7497 -0.7497 -0.7496 -0.7496 -0.6443 -0.6443 -0.6433 -0.6433 -0.4205 -0.4205 -0.4194 -0.4194 -0.1685 -0.1685 -0.1639 -0.1639 -0.0756 -0.0756 -0.0746 -0.0746 0.0099 0.0099 0.0136 0.0136 0.2938 0.2938 0.2959 0.2959 0.5248 0.5248 0.5248 0.5248 0.6019 0.6019 0.6065 0.6065 0.6614 0.6614 0.6649 0.6649 0.7578 0.7578 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5.4918 5.4918 5.4918 5.8684 5.8684 5.8684 5.8684 6.0418 6.0418 6.0418 6.0418 6.3519 6.3519 6.3519 6.3519 7.0511 7.0511 7.0511 7.0511 10.8564 10.8564 10.8564 10.8564 11.1766 11.1766 11.1766 11.1766 12.7673 12.7673 12.7674 12.7674 12.7924 12.7924 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 =-0.5000-0.4846 0.2321 ( 15260 PWs) bands (ev): -45.7581 -45.7581 -45.7581 -45.7581 -45.7580 -45.7580 -45.7580 -45.7580 -18.7461 -18.7461 -18.7461 -18.7461 -18.6444 -18.6444 -18.6444 -18.6444 -18.4695 -18.4695 -18.4695 -18.4695 -18.4560 -18.4560 -18.4560 -18.4560 -18.3706 -18.3706 -18.3706 -18.3706 -18.3291 -18.3291 -18.3291 -18.3291 -17.7397 -17.7397 -17.7397 -17.7397 -17.7258 -17.7258 -17.7258 -17.7258 -17.5973 -17.5973 -17.5973 -17.5973 -17.5742 -17.5742 -17.5742 -17.5742 -17.4809 -17.4809 -17.4809 -17.4809 -17.4754 -17.4754 -17.4754 -17.4754 -1.7788 -1.7788 -1.7788 -1.7788 -1.6056 -1.6056 -1.6056 -1.6056 -0.9932 -0.9932 -0.9932 -0.9932 -0.9724 -0.9724 -0.9724 -0.9724 -0.8298 -0.8298 -0.8298 -0.8298 -0.7234 -0.7234 -0.7234 -0.7234 -0.5451 -0.5451 -0.5451 -0.5451 -0.4951 -0.4951 -0.4951 -0.4951 -0.0024 -0.0024 -0.0024 -0.0024 0.0966 0.0966 0.0966 0.0966 0.1670 0.1670 0.1670 0.1670 0.2045 0.2045 0.2045 0.2045 0.4061 0.4061 0.4061 0.4061 0.4650 0.4650 0.4650 0.4650 0.6456 0.6456 0.6456 0.6456 0.6736 0.6736 0.6736 0.6736 0.7491 0.7491 0.7491 0.7491 0.8658 0.8658 0.8658 0.8658 5.0065 5.0065 5.0065 5.0065 5.1103 5.1103 5.1103 5.1103 5.2067 5.2067 5.2067 5.2067 5.2486 5.2486 5.2486 5.2486 5.3766 5.3766 5.3766 5.3766 5.4635 5.4635 5.4635 5.4635 5.9095 5.9095 5.9095 5.9095 6.0036 6.0036 6.0036 6.0036 6.4920 6.4920 6.4920 6.4920 6.8532 6.8532 6.8532 6.8532 11.1100 11.1100 11.1100 11.1100 11.4120 11.4120 11.4120 11.4120 11.8689 11.8689 11.8689 11.8689 12.0830 12.0830 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 5.7142 ev ! total energy = -1219.74605178 Ry Harris-Foulkes estimate = -1219.74605179 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -557.84321776 Ry hartree contribution = 379.21883607 Ry xc contribution = -297.67929753 Ry ewald contribution = -743.44237241 Ry smearing contrib. (-TS) = -0.00000015 Ry convergence has been achieved in 11 iterations Writing output data file NaFeF3.save init_run : 6.81s CPU 6.98s WALL ( 1 calls) electrons : 209.20s CPU 211.09s WALL ( 1 calls) Called by init_run: wfcinit : 6.17s CPU 6.26s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 181.86s CPU 183.38s WALL ( 11 calls) sum_band : 26.27s CPU 26.59s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 0.88s CPU 0.92s WALL ( 12 calls) mix_rho : 0.07s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.30s WALL ( 414 calls) cegterg : 178.46s CPU 179.86s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.57s WALL ( 198 calls) addusdens : 0.46s CPU 0.47s WALL ( 11 calls) Called by *egterg: h_psi : 116.36s CPU 117.68s WALL ( 763 calls) s_psi : 9.02s CPU 9.06s WALL ( 763 calls) g_psi : 0.16s CPU 0.15s WALL ( 547 calls) cdiaghg : 38.05s CPU 38.10s WALL ( 745 calls) cegterg:over : 7.56s CPU 7.59s WALL ( 547 calls) cegterg:upda : 5.15s CPU 5.19s WALL ( 547 calls) cegterg:last : 2.42s CPU 2.40s WALL ( 198 calls) cdiaghg:chol : 1.75s CPU 1.75s WALL ( 745 calls) cdiaghg:inve : 1.35s CPU 1.35s WALL ( 745 calls) cdiaghg:para : 3.00s CPU 2.95s WALL ( 1490 calls) Called by h_psi: h_psi:vloc : 99.82s CPU 101.13s WALL ( 763 calls) h_psi:vnl : 16.30s CPU 16.31s WALL ( 763 calls) add_vuspsi : 7.94s CPU 7.94s WALL ( 763 calls) General routines calbec : 11.63s CPU 11.66s WALL ( 961 calls) fft : 0.24s CPU 0.23s WALL ( 356 calls) ffts : 0.05s CPU 0.05s WALL ( 92 calls) fftw : 115.95s CPU 117.37s WALL ( 429596 calls) interpolate : 0.11s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 68.55s CPU 69.78s WALL ( 430044 calls) PWSCF : 3m47.34s CPU 3m52.96s WALL This run was terminated on: 17:15: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=