Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 33 9 4900 2933 430 Max 47 34 11 4915 2971 439 Sum 1663 1189 337 176601 106273 15671 bravais-lattice index = 14 lattice parameter (alat) = 9.7000 a.u. unit-cell volume = 2523.9173 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 210.00 number of Kohn-Sham states= 252 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 9.699964 celldm(2)= 1.000000 celldm(3)= 3.193259 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.193259 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.313160 ) PseudoPot. # 1 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. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Fe 8.00 55.84500 Fe( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( -1.5966297 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.5966297 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5966297 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5966297 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.5966297 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.5966297 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.5966297 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5966297 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.5966297 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.5966297 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5966297 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5966297 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1043866), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1043866), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1043866), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1043866), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1043866), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1043866), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1043866), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1043866), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 176601 G-vectors FFT dimensions: ( 50, 50, 160) Smooth grid: 106273 G-vectors FFT dimensions: ( 45, 45, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.88 Mb ( 748, 252) NL pseudopotentials 4.66 Mb ( 374, 816) Each V/rho on FFT grid 0.19 Mb ( 12500) Each G-vector array 0.04 Mb ( 4906) G-vector shells 0.02 Mb ( 2273) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.50 Mb ( 748, 1008) Each subspace H/S matrix 0.97 Mb ( 252, 252) Each matrix 6.28 Mb ( 816, 2, 252) Arrays for rho mixing 1.53 Mb ( 12500, 8) Initial potential from superposition of free atoms starting charge 209.96594, renormalised to 210.00000 Starting wfc are 480 randomized atomic wfcs total cpu time spent up to now is 24.3 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 54.8 secs total energy = -1600.79654667 Ry Harris-Foulkes estimate = -1603.25830334 Ry estimated scf accuracy < 3.02928767 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 4.9 total cpu time spent up to now is 118.1 secs total energy = -1595.15287187 Ry Harris-Foulkes estimate = -1617.80134826 Ry estimated scf accuracy < 193.86321745 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 5.0 total cpu time spent up to now is 193.4 secs total energy = -1600.57088745 Ry Harris-Foulkes estimate = -1607.13192157 Ry estimated scf accuracy < 50.81136734 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 3.8 total cpu time spent up to now is 238.2 secs total energy = -1600.91022461 Ry Harris-Foulkes estimate = -1603.87418534 Ry estimated scf accuracy < 39.63418347 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 3.4 total cpu time spent up to now is 281.4 secs total energy = -1602.58803730 Ry Harris-Foulkes estimate = -1603.58482909 Ry estimated scf accuracy < 12.73626715 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 3.0 total cpu time spent up to now is 315.3 secs total energy = -1602.82189984 Ry Harris-Foulkes estimate = -1603.52996673 Ry estimated scf accuracy < 11.69820908 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 1.5 total cpu time spent up to now is 343.1 secs total energy = -1602.90502990 Ry Harris-Foulkes estimate = -1603.07209547 Ry estimated scf accuracy < 7.09228823 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 1.0 total cpu time spent up to now is 370.6 secs total energy = -1602.87423909 Ry Harris-Foulkes estimate = -1602.97296561 Ry estimated scf accuracy < 3.78956840 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 1.0 total cpu time spent up to now is 397.6 secs total energy = -1602.91325198 Ry Harris-Foulkes estimate = -1602.92511319 Ry estimated scf accuracy < 0.26266327 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 4.2 total cpu time spent up to now is 432.1 secs total energy = -1602.93212594 Ry Harris-Foulkes estimate = -1602.95819708 Ry estimated scf accuracy < 1.36891790 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.1 total cpu time spent up to now is 459.1 secs total energy = -1602.93667924 Ry Harris-Foulkes estimate = -1602.94423799 Ry estimated scf accuracy < 0.23395700 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 486.2 secs total energy = -1602.94257602 Ry Harris-Foulkes estimate = -1602.94341831 Ry estimated scf accuracy < 0.01069445 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 6.3 total cpu time spent up to now is 557.1 secs total energy = -1602.94716223 Ry Harris-Foulkes estimate = -1602.94769438 Ry estimated scf accuracy < 0.01100513 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 584.2 secs total energy = -1602.94667833 Ry Harris-Foulkes estimate = -1602.94734106 Ry estimated scf accuracy < 0.01457168 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 611.1 secs total energy = -1602.94696287 Ry Harris-Foulkes estimate = -1602.94704705 Ry estimated scf accuracy < 0.00132508 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-07, avg # of iterations = 5.0 total cpu time spent up to now is 658.6 secs total energy = -1602.94710220 Ry Harris-Foulkes estimate = -1602.94731846 Ry estimated scf accuracy < 0.00278036 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 685.8 secs total energy = -1602.94703233 Ry Harris-Foulkes estimate = -1602.94714676 Ry estimated scf accuracy < 0.00128273 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 2.6 total cpu time spent up to now is 715.8 secs total energy = -1602.94708610 Ry Harris-Foulkes estimate = -1602.94709346 Ry estimated scf accuracy < 0.00011561 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-08, avg # of iterations = 4.9 total cpu time spent up to now is 777.2 secs total energy = -1602.94714928 Ry Harris-Foulkes estimate = -1602.94717175 Ry estimated scf accuracy < 0.00036684 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 804.2 secs total energy = -1602.94713074 Ry Harris-Foulkes estimate = -1602.94715294 Ry estimated scf accuracy < 0.00017232 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-08, avg # of iterations = 3.6 total cpu time spent up to now is 837.2 secs total energy = -1602.94714205 Ry Harris-Foulkes estimate = -1602.94714181 Ry estimated scf accuracy < 0.00001642 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-09, avg # of iterations = 5.0 total cpu time spent up to now is 881.4 secs total energy = -1602.94714553 Ry Harris-Foulkes estimate = -1602.94714547 Ry estimated scf accuracy < 0.00000217 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.2 total cpu time spent up to now is 915.4 secs total energy = -1602.94714564 Ry Harris-Foulkes estimate = -1602.94714578 Ry estimated scf accuracy < 0.00000423 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 942.5 secs total energy = -1602.94714531 Ry Harris-Foulkes estimate = -1602.94714569 Ry estimated scf accuracy < 0.00000343 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.2 total cpu time spent up to now is 970.3 secs total energy = -1602.94714533 Ry Harris-Foulkes estimate = -1602.94714541 Ry estimated scf accuracy < 0.00000174 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 997.4 secs total energy = -1602.94714530 Ry Harris-Foulkes estimate = -1602.94714537 Ry estimated scf accuracy < 0.00000074 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-10, avg # of iterations = 4.2 total cpu time spent up to now is 1033.1 secs total energy = -1602.94714537 Ry Harris-Foulkes estimate = -1602.94714538 Ry estimated scf accuracy < 0.00000004 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1099.5 secs total energy = -1602.94714540 Ry Harris-Foulkes estimate = -1602.94714541 Ry estimated scf accuracy < 0.00000007 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 2.6 total cpu time spent up to now is 1129.7 secs total energy = -1602.94714540 Ry Harris-Foulkes estimate = -1602.94714541 Ry estimated scf accuracy < 0.00000003 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1156.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13363 PWs) bands (ev): -29.8901 -29.8901 -29.8900 -29.8900 -29.5377 -29.5377 -29.5371 -29.5371 -29.4346 -29.4346 -29.4341 -29.4341 -10.9329 -10.9329 -10.9304 -10.9304 -10.7023 -10.7023 -10.7005 -10.7005 -10.4646 -10.4646 -10.4611 -10.4611 -9.5549 -9.5549 -9.5327 -9.5327 -9.4737 -9.4737 -9.4712 -9.4712 -9.3533 -9.3533 -9.3496 -9.3496 -9.2542 -9.2542 -9.2010 -9.2010 -9.0754 -9.0754 -9.0412 -9.0412 -8.9700 -8.9700 -8.9690 -8.9690 5.1295 5.1295 5.6267 5.6267 5.9714 5.9714 7.1569 7.1569 7.7582 7.7582 8.3220 8.3220 8.5279 8.5279 8.7186 8.7186 8.7949 8.7949 8.8174 8.8174 9.0082 9.0082 9.0247 9.0247 9.0835 9.0835 9.0854 9.0854 9.1021 9.1021 9.1064 9.1064 9.1741 9.1741 9.1975 9.1975 9.2079 9.2079 9.4166 9.4166 9.5371 9.5371 9.6433 9.6433 9.6456 9.6456 9.6559 9.6559 9.7183 9.7183 9.7232 9.7232 9.7300 9.7300 9.9119 9.9119 9.9294 9.9294 9.9995 9.9995 10.0061 10.0061 10.0155 10.0155 10.0413 10.0413 10.0435 10.0435 10.0786 10.0786 10.0883 10.0883 10.2665 10.2665 10.2704 10.2704 10.4036 10.4036 10.4436 10.4436 10.4655 10.4655 10.5866 10.5866 10.5923 10.5923 10.6126 10.6126 10.6554 10.6554 10.6639 10.6639 10.9124 10.9124 10.9282 10.9282 10.9300 10.9300 10.9480 10.9480 10.9753 10.9753 11.1353 11.1353 11.1442 11.1442 11.2069 11.2069 11.2584 11.2584 11.2653 11.2653 11.3218 11.3218 11.3518 11.3518 11.3627 11.3627 11.4027 11.4027 11.4195 11.4195 11.4277 11.4277 11.4323 11.4323 11.7374 11.7374 11.7468 11.7468 11.7830 11.7830 11.7977 11.7977 11.8477 11.8477 11.8700 11.8700 11.8875 11.8875 11.8998 11.8998 11.9163 11.9163 11.9262 11.9262 11.9278 11.9278 11.9541 11.9541 11.9601 11.9601 11.9790 11.9790 12.0145 12.0145 12.0367 12.0367 12.0509 12.0509 12.0571 12.0571 12.0753 12.0753 12.0859 12.0859 12.1145 12.1145 12.1183 12.1183 12.1511 12.1511 12.2022 12.2022 12.2521 12.2521 12.2600 12.2600 12.3609 12.3609 12.3849 12.3849 12.4629 12.4629 12.4740 12.4740 12.5488 12.5488 13.0230 13.0230 13.0462 13.0462 13.0817 13.0817 13.0841 13.0841 13.0843 13.0843 13.0877 13.0877 13.2314 13.2314 13.2382 13.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9983 0.9983 0.9959 0.9959 0.9864 0.9864 0.9722 0.9722 0.9689 0.9689 0.8184 0.8184 0.7438 0.7438 0.4194 0.4194 0.0504 0.0504 0.0103 0.0103 0.0036 0.0036 0.0023 0.0023 0.0006 0.0006 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1044 ( 13315 PWs) bands (ev): -29.8901 -29.8901 -29.8900 -29.8900 -29.5376 -29.5376 -29.5372 -29.5372 -29.4344 -29.4344 -29.4342 -29.4342 -10.9322 -10.9322 -10.9310 -10.9310 -10.7018 -10.7018 -10.7009 -10.7009 -10.4638 -10.4638 -10.4620 -10.4620 -9.5498 -9.5498 -9.5387 -9.5387 -9.4731 -9.4731 -9.4718 -9.4718 -9.3523 -9.3523 -9.3505 -9.3505 -9.2420 -9.2420 -9.2159 -9.2159 -9.0649 -9.0649 -9.0482 -9.0482 -8.9698 -8.9698 -8.9693 -8.9693 5.2021 5.2021 5.4090 5.4090 6.2968 6.2968 6.8030 6.8030 8.0326 8.0326 8.2650 8.2650 8.5812 8.5812 8.7213 8.7213 8.7330 8.7330 8.7790 8.7790 9.0181 9.0181 9.0350 9.0350 9.0455 9.0455 9.0635 9.0635 9.1268 9.1268 9.1485 9.1485 9.1609 9.1609 9.1838 9.1838 9.2828 9.2828 9.4243 9.4243 9.4563 9.4563 9.5781 9.5781 9.6614 9.6614 9.6643 9.6643 9.6986 9.6986 9.7037 9.7037 9.8272 9.8272 9.9398 9.9398 9.9608 9.9608 9.9783 9.9783 9.9893 9.9893 10.0158 10.0158 10.0166 10.0166 10.0228 10.0228 10.0545 10.0545 10.0616 10.0616 10.3200 10.3200 10.3222 10.3222 10.4064 10.4064 10.4162 10.4162 10.5336 10.5336 10.6129 10.6129 10.6232 10.6232 10.6325 10.6325 10.6443 10.6443 10.6542 10.6542 10.7681 10.7681 10.9310 10.9310 10.9374 10.9374 10.9377 10.9377 10.9405 10.9405 10.9584 10.9584 11.2076 11.2076 11.2168 11.2168 11.2552 11.2552 11.2833 11.2833 11.3183 11.3183 11.3227 11.3227 11.3621 11.3621 11.3633 11.3633 11.3946 11.3946 11.3948 11.3948 11.5983 11.5983 11.7428 11.7428 11.7465 11.7465 11.7722 11.7722 11.7868 11.7868 11.8346 11.8346 11.8574 11.8574 11.8774 11.8774 11.8899 11.8899 11.8982 11.8982 11.9193 11.9193 11.9265 11.9265 11.9640 11.9640 11.9668 11.9668 11.9921 11.9921 12.0293 12.0293 12.0465 12.0465 12.0747 12.0747 12.0817 12.0817 12.0979 12.0979 12.1312 12.1312 12.1538 12.1538 12.1554 12.1554 12.2553 12.2553 12.2627 12.2627 12.2844 12.2844 12.2913 12.2913 12.2940 12.2940 12.3066 12.3066 12.4858 12.4858 12.4860 12.4860 12.5339 12.5339 13.0066 13.0066 13.0230 13.0230 13.0802 13.0802 13.0809 13.0809 13.0842 13.0842 13.0850 13.0850 13.0978 13.0978 13.1358 13.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9992 0.9992 0.9980 0.9980 0.9964 0.9964 0.9831 0.9831 0.9715 0.9715 0.6850 0.6850 0.6389 0.6389 0.2166 0.2166 0.0175 0.0175 0.0050 0.0050 0.0006 0.0006 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 13324 PWs) bands (ev): -29.8900 -29.8900 -29.8899 -29.8899 -29.5332 -29.5332 -29.5325 -29.5325 -29.4391 -29.4391 -29.4385 -29.4385 -10.9332 -10.9332 -10.9310 -10.9310 -10.6952 -10.6952 -10.6939 -10.6939 -10.4801 -10.4801 -10.4767 -10.4767 -9.5543 -9.5543 -9.5352 -9.5352 -9.4752 -9.4752 -9.4729 -9.4729 -9.3484 -9.3484 -9.3420 -9.3420 -9.2558 -9.2558 -9.2062 -9.2062 -9.0689 -9.0689 -9.0372 -9.0372 -8.9728 -8.9728 -8.9708 -8.9708 5.3166 5.3166 5.7920 5.7920 6.1473 6.1473 7.2690 7.2690 7.9006 7.9006 8.4271 8.4271 8.5917 8.5917 8.7118 8.7118 8.7185 8.7185 8.8427 8.8427 8.8964 8.8964 9.0080 9.0080 9.0117 9.0117 9.0267 9.0267 9.1306 9.1306 9.1388 9.1388 9.1524 9.1524 9.3066 9.3066 9.3540 9.3540 9.4787 9.4787 9.5664 9.5664 9.6549 9.6549 9.6885 9.6885 9.7223 9.7223 9.7453 9.7453 9.7713 9.7713 9.7847 9.7847 9.7860 9.7860 9.9033 9.9033 9.9176 9.9176 9.9671 9.9671 10.0216 10.0216 10.0506 10.0506 10.1020 10.1020 10.1173 10.1173 10.1696 10.1696 10.2797 10.2797 10.3036 10.3036 10.3543 10.3543 10.4224 10.4224 10.4350 10.4350 10.5142 10.5142 10.5894 10.5894 10.5983 10.5983 10.6606 10.6606 10.7276 10.7276 10.8084 10.8084 10.8474 10.8474 10.8775 10.8775 10.9219 10.9219 10.9657 10.9657 11.0722 11.0722 11.0951 11.0951 11.1209 11.1209 11.1401 11.1401 11.2171 11.2171 11.2217 11.2217 11.2833 11.2833 11.2891 11.2891 11.3486 11.3486 11.3758 11.3758 11.4170 11.4170 11.4445 11.4445 11.5961 11.5961 11.6159 11.6159 11.6748 11.6748 11.6849 11.6849 11.7183 11.7183 11.7449 11.7449 11.7733 11.7733 11.7854 11.7854 11.8013 11.8013 11.8193 11.8193 11.8390 11.8390 11.8711 11.8711 11.9068 11.9068 11.9236 11.9236 11.9306 11.9306 11.9552 11.9552 11.9847 11.9847 12.0535 12.0535 12.0810 12.0810 12.0864 12.0864 12.1214 12.1214 12.1354 12.1354 12.1390 12.1390 12.1750 12.1750 12.2295 12.2295 12.3534 12.3534 12.3656 12.3656 12.4891 12.4891 12.5773 12.5773 12.5919 12.5919 12.6354 12.6354 12.7318 12.7318 12.7472 12.7472 12.8219 12.8219 12.8473 12.8473 12.8533 12.8533 12.8928 12.8928 12.9100 12.9100 13.0103 13.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9932 0.9932 0.9769 0.9769 0.9620 0.9620 0.8056 0.8056 0.3227 0.3227 0.0030 0.0030 0.0004 0.0004 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1044 ( 13329 PWs) bands (ev): -29.8900 -29.8900 -29.8899 -29.8899 -29.5330 -29.5330 -29.5327 -29.5327 -29.4389 -29.4389 -29.4387 -29.4387 -10.9326 -10.9326 -10.9315 -10.9315 -10.6948 -10.6948 -10.6942 -10.6942 -10.4792 -10.4792 -10.4776 -10.4776 -9.5498 -9.5498 -9.5403 -9.5403 -9.4747 -9.4747 -9.4735 -9.4735 -9.3470 -9.3470 -9.3438 -9.3438 -9.2440 -9.2440 -9.2196 -9.2196 -9.0595 -9.0595 -9.0440 -9.0440 -8.9722 -8.9722 -8.9712 -8.9712 5.3870 5.3870 5.5866 5.5866 6.4558 6.4558 6.9398 6.9398 8.1519 8.1519 8.3713 8.3713 8.6382 8.6382 8.7025 8.7025 8.7176 8.7176 8.7893 8.7893 8.9185 8.9185 8.9681 8.9681 9.0281 9.0281 9.0585 9.0585 9.0721 9.0721 9.1094 9.1094 9.2144 9.2144 9.2793 9.2793 9.3985 9.3985 9.4829 9.4829 9.5240 9.5240 9.6438 9.6438 9.6882 9.6882 9.7183 9.7183 9.7353 9.7353 9.7651 9.7651 9.7711 9.7711 9.8072 9.8072 9.9221 9.9221 9.9361 9.9361 9.9602 9.9602 9.9815 9.9815 10.0738 10.0738 10.1021 10.1021 10.1149 10.1149 10.1381 10.1381 10.3302 10.3302 10.3594 10.3594 10.4018 10.4018 10.4241 10.4241 10.4683 10.4683 10.5320 10.5320 10.5734 10.5734 10.5896 10.5896 10.6138 10.6138 10.7079 10.7079 10.7419 10.7419 10.7861 10.7861 10.8602 10.8602 10.8911 10.8911 10.9135 10.9135 10.9474 10.9474 11.1122 11.1122 11.1726 11.1726 11.2114 11.2114 11.2234 11.2234 11.2427 11.2427 11.2541 11.2541 11.2984 11.2984 11.3589 11.3589 11.3726 11.3726 11.3896 11.3896 11.5362 11.5362 11.6207 11.6207 11.6536 11.6536 11.6575 11.6575 11.7128 11.7128 11.7373 11.7373 11.7579 11.7579 11.7727 11.7727 11.7801 11.7801 11.8076 11.8076 11.8252 11.8252 11.8506 11.8506 11.8826 11.8826 11.8969 11.8969 11.9195 11.9195 11.9338 11.9338 11.9525 11.9525 11.9797 11.9797 12.0239 12.0239 12.0723 12.0723 12.1015 12.1015 12.1082 12.1082 12.1266 12.1266 12.1921 12.1921 12.2488 12.2488 12.2687 12.2687 12.3594 12.3594 12.3814 12.3814 12.4454 12.4454 12.4524 12.4524 12.6118 12.6118 12.6215 12.6215 12.6452 12.6452 12.7440 12.7440 12.7482 12.7482 12.8233 12.8233 12.8822 12.8822 12.8954 12.8954 12.9098 12.9098 13.0000 13.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9988 0.9988 0.9967 0.9967 0.9829 0.9829 0.9524 0.9524 0.8354 0.8354 0.4069 0.4069 0.0260 0.0260 0.0008 0.0008 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 13302 PWs) bands (ev): -29.8898 -29.8898 -29.8897 -29.8897 -29.5208 -29.5208 -29.5202 -29.5202 -29.4512 -29.4512 -29.4507 -29.4507 -10.9338 -10.9338 -10.9324 -10.9324 -10.6747 -10.6747 -10.6743 -10.6743 -10.5190 -10.5190 -10.5161 -10.5161 -9.5536 -9.5536 -9.5399 -9.5399 -9.4784 -9.4784 -9.4767 -9.4767 -9.3444 -9.3444 -9.3268 -9.3268 -9.2520 -9.2520 -9.2137 -9.2137 -9.0588 -9.0588 -9.0342 -9.0342 -8.9770 -8.9770 -8.9695 -8.9695 5.8444 5.8444 6.2577 6.2577 6.6327 6.6327 7.5693 7.5693 8.1995 8.1995 8.3366 8.3366 8.4016 8.4016 8.6342 8.6342 8.7346 8.7346 8.8092 8.8092 8.8301 8.8301 8.9619 8.9619 9.0385 9.0385 9.1959 9.1959 9.2168 9.2168 9.2463 9.2463 9.3271 9.3271 9.4580 9.4580 9.5066 9.5066 9.5142 9.5142 9.5916 9.5916 9.5979 9.5979 9.6168 9.6168 9.7300 9.7300 9.7856 9.7856 9.8394 9.8394 9.8671 9.8671 9.9246 9.9246 9.9329 9.9329 9.9671 9.9671 9.9804 9.9804 10.0059 10.0059 10.0428 10.0428 10.1275 10.1275 10.2312 10.2312 10.2484 10.2484 10.3160 10.3160 10.3243 10.3243 10.3511 10.3511 10.3983 10.3983 10.4181 10.4181 10.4697 10.4697 10.4841 10.4841 10.5221 10.5221 10.5757 10.5757 10.6258 10.6258 10.6379 10.6379 10.7018 10.7018 10.7345 10.7345 10.7778 10.7778 10.8090 10.8090 10.8225 10.8225 10.8508 10.8508 10.9103 10.9103 10.9629 10.9629 10.9917 10.9917 11.0416 11.0416 11.0983 11.0983 11.1366 11.1366 11.1573 11.1573 11.2586 11.2586 11.2787 11.2787 11.2953 11.2953 11.3390 11.3390 11.3541 11.3541 11.3779 11.3779 11.4662 11.4662 11.5202 11.5202 11.5408 11.5408 11.5552 11.5552 11.6594 11.6594 11.6691 11.6691 11.7024 11.7024 11.7200 11.7200 11.7414 11.7414 11.7574 11.7574 11.7946 11.7946 11.8896 11.8896 11.8955 11.8955 11.9325 11.9325 11.9846 11.9846 11.9980 11.9980 12.0327 12.0327 12.0623 12.0623 12.0885 12.0885 12.1290 12.1290 12.1533 12.1533 12.1772 12.1772 12.2395 12.2395 12.2888 12.2888 12.3154 12.3154 12.3706 12.3706 12.4329 12.4329 12.5306 12.5306 12.6065 12.6065 12.6339 12.6339 12.6990 12.6990 12.7311 12.7311 12.7712 12.7712 12.8934 12.8934 12.9501 12.9501 13.0717 13.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9970 0.9970 0.9565 0.9565 0.3233 0.3233 0.1513 0.1513 0.0137 0.0137 0.0016 0.0016 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1044 ( 13316 PWs) bands (ev): -29.8898 -29.8898 -29.8897 -29.8897 -29.5207 -29.5207 -29.5204 -29.5204 -29.4511 -29.4511 -29.4508 -29.4508 -10.9335 -10.9335 -10.9328 -10.9328 -10.6746 -10.6746 -10.6744 -10.6744 -10.5182 -10.5182 -10.5168 -10.5168 -9.5503 -9.5503 -9.5434 -9.5434 -9.4781 -9.4781 -9.4772 -9.4772 -9.3405 -9.3405 -9.3319 -9.3319 -9.2421 -9.2421 -9.2233 -9.2233 -9.0522 -9.0522 -9.0400 -9.0400 -8.9749 -8.9749 -8.9712 -8.9712 5.9080 5.9080 6.0858 6.0858 6.8926 6.8926 7.3077 7.3077 8.3118 8.3118 8.3382 8.3382 8.4520 8.4520 8.5699 8.5699 8.7826 8.7826 8.8065 8.8065 8.8622 8.8622 8.9550 8.9550 9.0635 9.0635 9.1320 9.1320 9.2042 9.2042 9.2187 9.2187 9.4099 9.4099 9.4430 9.4430 9.4571 9.4571 9.5307 9.5307 9.5671 9.5671 9.5901 9.5901 9.6613 9.6613 9.7403 9.7403 9.7696 9.7696 9.7999 9.7999 9.8856 9.8856 9.8990 9.8990 9.9280 9.9280 9.9488 9.9488 9.9874 9.9874 10.0013 10.0013 10.1305 10.1305 10.1456 10.1456 10.2442 10.2442 10.2650 10.2650 10.2777 10.2777 10.3022 10.3022 10.3859 10.3859 10.3995 10.3995 10.4271 10.4271 10.4472 10.4472 10.4819 10.4819 10.5104 10.5104 10.5284 10.5284 10.5762 10.5762 10.5912 10.5912 10.6333 10.6333 10.7250 10.7250 10.7625 10.7625 10.8400 10.8400 10.8445 10.8445 10.8976 10.8976 10.9136 10.9136 11.0425 11.0425 11.0555 11.0555 11.0771 11.0771 11.0999 11.0999 11.1592 11.1592 11.1732 11.1732 11.2396 11.2396 11.2640 11.2640 11.2790 11.2790 11.2924 11.2924 11.3115 11.3115 11.3573 11.3573 11.4316 11.4316 11.4678 11.4678 11.5768 11.5768 11.6328 11.6328 11.6614 11.6614 11.6846 11.6846 11.7212 11.7212 11.7430 11.7430 11.7615 11.7615 11.7778 11.7778 11.7950 11.7950 11.8664 11.8664 11.8899 11.8899 11.9321 11.9321 11.9667 11.9667 11.9740 11.9740 12.0059 12.0059 12.0330 12.0330 12.0885 12.0885 12.1077 12.1077 12.1993 12.1993 12.2224 12.2224 12.2475 12.2475 12.3041 12.3041 12.3132 12.3132 12.3663 12.3663 12.4025 12.4025 12.4361 12.4361 12.6263 12.6263 12.6562 12.6562 12.6879 12.6879 12.7121 12.7121 12.8195 12.8195 12.8823 12.8823 12.9241 12.9241 12.9593 12.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9980 0.9980 0.9578 0.9578 0.6405 0.6405 0.5098 0.5098 0.0909 0.0909 0.0135 0.0135 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 13296 PWs) bands (ev): -29.8896 -29.8896 -29.8896 -29.8896 -29.5062 -29.5062 -29.5056 -29.5056 -29.4657 -29.4657 -29.4652 -29.4652 -10.9344 -10.9344 -10.9336 -10.9336 -10.6479 -10.6479 -10.6470 -10.6470 -10.5608 -10.5608 -10.5584 -10.5584 -9.5538 -9.5538 -9.5424 -9.5424 -9.4807 -9.4807 -9.4800 -9.4800 -9.3465 -9.3465 -9.3177 -9.3177 -9.2439 -9.2439 -9.2147 -9.2147 -9.0556 -9.0556 -9.0358 -9.0358 -8.9773 -8.9773 -8.9649 -8.9649 6.5896 6.5896 6.8965 6.8965 7.2510 7.2510 7.6536 7.6536 7.7768 7.7768 7.8716 7.8716 8.4503 8.4503 8.5724 8.5724 8.5916 8.5916 8.9322 8.9322 9.0412 9.0412 9.0784 9.0784 9.1782 9.1782 9.2485 9.2485 9.2650 9.2650 9.3353 9.3353 9.3673 9.3673 9.4476 9.4476 9.5293 9.5293 9.6282 9.6282 9.6626 9.6626 9.7019 9.7019 9.7166 9.7166 9.7535 9.7535 9.7726 9.7726 9.8690 9.8690 9.8752 9.8752 9.9074 9.9074 10.0053 10.0053 10.0657 10.0657 10.1226 10.1226 10.1271 10.1271 10.1331 10.1331 10.1871 10.1871 10.2535 10.2535 10.2586 10.2586 10.2632 10.2632 10.2875 10.2875 10.3641 10.3641 10.3888 10.3888 10.3940 10.3940 10.4030 10.4030 10.4443 10.4443 10.4489 10.4489 10.4694 10.4694 10.4782 10.4782 10.5022 10.5022 10.5508 10.5508 10.5635 10.5635 10.5936 10.5936 10.6023 10.6023 10.6439 10.6439 10.7046 10.7046 10.7557 10.7557 10.7709 10.7709 10.7880 10.7880 10.8560 10.8560 10.8744 10.8744 10.8879 10.8879 10.9040 10.9040 10.9792 10.9792 11.0257 11.0257 11.0476 11.0476 11.0551 11.0551 11.1179 11.1179 11.1746 11.1746 11.2075 11.2075 11.3424 11.3424 11.5319 11.5319 11.5405 11.5405 11.5986 11.5986 11.6591 11.6591 11.7082 11.7082 11.7316 11.7316 11.7594 11.7594 11.8061 11.8061 11.8326 11.8326 11.8764 11.8764 11.9225 11.9225 11.9428 11.9428 11.9684 11.9684 11.9806 11.9806 12.0086 12.0086 12.0119 12.0119 12.0408 12.0408 12.0552 12.0552 12.0667 12.0667 12.0930 12.0930 12.1138 12.1138 12.1339 12.1339 12.2207 12.2207 12.2467 12.2467 12.3626 12.3626 12.4688 12.4688 12.6313 12.6313 12.6522 12.6522 12.7220 12.7220 12.7270 12.7270 12.7911 12.7911 13.0013 13.0013 13.0813 13.0813 13.1145 13.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9786 0.9786 0.9119 0.9119 0.6117 0.6117 0.3916 0.3916 0.0758 0.0758 0.0603 0.0603 0.0076 0.0076 0.0027 0.0027 0.0011 0.0011 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1044 ( 13277 PWs) bands (ev): -29.8896 -29.8896 -29.8896 -29.8896 -29.5060 -29.5060 -29.5057 -29.5057 -29.4656 -29.4656 -29.4653 -29.4653 -10.9342 -10.9342 -10.9338 -10.9338 -10.6477 -10.6477 -10.6472 -10.6472 -10.5602 -10.5602 -10.5590 -10.5590 -9.5511 -9.5511 -9.5454 -9.5454 -9.4806 -9.4806 -9.4802 -9.4802 -9.3401 -9.3401 -9.3260 -9.3260 -9.2355 -9.2355 -9.2212 -9.2212 -9.0509 -9.0509 -9.0411 -9.0411 -8.9737 -8.9737 -8.9675 -8.9675 6.6401 6.6401 6.7771 6.7771 7.4140 7.4140 7.6269 7.6269 7.7386 7.7386 7.8291 7.8291 8.3966 8.3966 8.4572 8.4572 8.8222 8.8222 8.9471 8.9471 9.0566 9.0566 9.1079 9.1079 9.1479 9.1479 9.1866 9.1866 9.2548 9.2548 9.2912 9.2912 9.4025 9.4025 9.4304 9.4304 9.6221 9.6221 9.6402 9.6402 9.6609 9.6609 9.6729 9.6729 9.6819 9.6819 9.7793 9.7793 9.7856 9.7856 9.8311 9.8311 9.8667 9.8667 9.8974 9.8974 10.0327 10.0327 10.0627 10.0627 10.1003 10.1003 10.1147 10.1147 10.1595 10.1595 10.1889 10.1889 10.2461 10.2461 10.2558 10.2558 10.2658 10.2658 10.2831 10.2831 10.3150 10.3150 10.3393 10.3393 10.3784 10.3784 10.3950 10.3950 10.4173 10.4173 10.4260 10.4260 10.4463 10.4463 10.4697 10.4697 10.5628 10.5628 10.5875 10.5875 10.6030 10.6030 10.6285 10.6285 10.6466 10.6466 10.6624 10.6624 10.7090 10.7090 10.7700 10.7700 10.7786 10.7786 10.7852 10.7852 10.8112 10.8112 10.8687 10.8687 10.8864 10.8864 10.9558 10.9558 10.9771 10.9771 11.0019 11.0019 11.0305 11.0305 11.0964 11.0964 11.1215 11.1215 11.1700 11.1700 11.2005 11.2005 11.2488 11.2488 11.5614 11.5614 11.5766 11.5766 11.5904 11.5904 11.6466 11.6466 11.6927 11.6927 11.7513 11.7513 11.7771 11.7771 11.8044 11.8044 11.8303 11.8303 11.8554 11.8554 11.8736 11.8736 11.9342 11.9342 11.9779 11.9779 11.9913 11.9913 11.9975 11.9975 12.0337 12.0337 12.0410 12.0410 12.0595 12.0595 12.0918 12.0918 12.1089 12.1089 12.1373 12.1373 12.1749 12.1749 12.2050 12.2050 12.2499 12.2499 12.3054 12.3054 12.3300 12.3300 12.6475 12.6475 12.6966 12.6966 12.7228 12.7228 12.8331 12.8331 12.8884 12.8884 12.9625 12.9625 12.9988 12.9988 13.1641 13.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9510 0.9510 0.4388 0.4388 0.2263 0.2263 0.1564 0.1564 0.0128 0.0128 0.0075 0.0075 0.0019 0.0019 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 13333 PWs) bands (ev): -29.8899 -29.8899 -29.8898 -29.8898 -29.5246 -29.5246 -29.5240 -29.5240 -29.4475 -29.4475 -29.4469 -29.4469 -10.9336 -10.9336 -10.9320 -10.9320 -10.6813 -10.6813 -10.6807 -10.6807 -10.5073 -10.5073 -10.5042 -10.5042 -9.5538 -9.5538 -9.5386 -9.5386 -9.4776 -9.4776 -9.4757 -9.4757 -9.3468 -9.3468 -9.3319 -9.3319 -9.2501 -9.2501 -9.2096 -9.2096 -9.0638 -9.0638 -9.0377 -9.0377 -8.9749 -8.9749 -8.9686 -8.9686 5.6742 5.6742 6.1079 6.1079 6.4784 6.4784 7.4795 7.4795 8.1379 8.1379 8.5041 8.5041 8.5266 8.5266 8.6140 8.6140 8.6931 8.6931 8.7331 8.7331 8.9120 8.9120 8.9294 8.9294 8.9368 8.9368 9.1729 9.1729 9.1896 9.1896 9.1977 9.1977 9.3351 9.3351 9.4532 9.4532 9.4663 9.4663 9.5467 9.5467 9.5495 9.5495 9.6005 9.6005 9.6302 9.6302 9.7457 9.7457 9.7471 9.7471 9.8226 9.8226 9.8456 9.8456 9.8486 9.8486 9.8564 9.8564 9.8940 9.8940 9.9407 9.9407 10.0833 10.0833 10.0972 10.0972 10.1193 10.1193 10.1791 10.1791 10.2608 10.2608 10.2700 10.2700 10.3346 10.3346 10.3460 10.3460 10.3656 10.3656 10.4228 10.4228 10.5088 10.5088 10.5154 10.5154 10.5544 10.5544 10.6251 10.6251 10.6331 10.6331 10.7118 10.7118 10.7308 10.7308 10.8089 10.8089 10.8540 10.8540 10.8978 10.8978 10.9025 10.9025 10.9344 10.9344 10.9484 10.9484 11.0169 11.0169 11.0298 11.0298 11.1017 11.1017 11.1235 11.1235 11.1629 11.1629 11.2853 11.2853 11.3226 11.3226 11.3764 11.3764 11.3842 11.3842 11.4217 11.4217 11.4229 11.4229 11.4649 11.4649 11.5016 11.5016 11.5699 11.5699 11.5777 11.5777 11.6131 11.6131 11.6623 11.6623 11.6847 11.6847 11.7177 11.7177 11.7398 11.7398 11.7635 11.7635 11.7937 11.7937 11.8423 11.8423 11.8609 11.8609 11.8908 11.8908 11.9034 11.9034 11.9153 11.9153 12.0250 12.0250 12.0483 12.0483 12.1000 12.1000 12.1167 12.1167 12.1313 12.1313 12.1432 12.1432 12.2645 12.2645 12.2951 12.2951 12.3499 12.3499 12.3951 12.3951 12.4539 12.4539 12.5491 12.5491 12.5752 12.5752 12.6135 12.6135 12.6743 12.6743 12.6828 12.6828 12.6922 12.6922 12.8082 12.8082 12.8318 12.8318 12.8532 12.8532 13.0439 13.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9979 0.9979 0.9947 0.9947 0.9874 0.9874 0.0240 0.0240 0.0044 0.0044 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1044 ( 13332 PWs) bands (ev): -29.8899 -29.8899 -29.8898 -29.8898 -29.5245 -29.5245 -29.5242 -29.5242 -29.4473 -29.4473 -29.4470 -29.4470 -10.9332 -10.9332 -10.9324 -10.9324 -10.6811 -10.6811 -10.6808 -10.6808 -10.5065 -10.5065 -10.5050 -10.5050 -9.5505 -9.5505 -9.5422 -9.5422 -9.4772 -9.4772 -9.4762 -9.4762 -9.3465 -9.3465 -9.3326 -9.3326 -9.2410 -9.2410 -9.2196 -9.2196 -9.0571 -9.0571 -9.0429 -9.0429 -8.9747 -8.9747 -8.9687 -8.9687 5.7400 5.7400 5.9253 5.9253 6.7546 6.7546 7.1942 7.1942 8.3427 8.3427 8.5076 8.5076 8.5206 8.5206 8.5391 8.5391 8.7465 8.7465 8.7689 8.7689 8.8440 8.8440 8.8919 8.8919 9.0295 9.0295 9.1300 9.1300 9.1703 9.1703 9.1822 9.1822 9.3668 9.3668 9.4278 9.4278 9.4600 9.4600 9.4919 9.4919 9.6142 9.6142 9.6281 9.6281 9.6348 9.6348 9.7419 9.7419 9.7712 9.7712 9.7840 9.7840 9.8218 9.8218 9.8260 9.8260 9.8626 9.8626 9.8671 9.8671 9.9806 9.9806 10.0422 10.0422 10.1356 10.1356 10.1557 10.1557 10.2016 10.2016 10.2118 10.2118 10.3178 10.3178 10.3411 10.3411 10.3839 10.3839 10.3989 10.3989 10.4583 10.4583 10.4640 10.4640 10.4851 10.4851 10.5357 10.5357 10.5787 10.5787 10.5904 10.5904 10.6364 10.6364 10.7047 10.7047 10.7652 10.7652 10.7933 10.7933 10.8407 10.8407 10.8968 10.8968 11.0251 11.0251 11.0338 11.0338 11.0650 11.0650 11.1075 11.1075 11.1187 11.1187 11.1490 11.1490 11.1893 11.1893 11.2636 11.2636 11.3148 11.3148 11.3586 11.3586 11.3774 11.3774 11.3978 11.3978 11.4010 11.4010 11.4261 11.4261 11.5221 11.5221 11.5707 11.5707 11.5803 11.5803 11.6089 11.6089 11.7004 11.7004 11.7038 11.7038 11.7402 11.7402 11.7610 11.7610 11.7751 11.7751 11.7882 11.7882 11.8145 11.8145 11.8819 11.8819 11.9018 11.9018 11.9103 11.9103 11.9389 11.9389 12.0157 12.0157 12.0377 12.0377 12.0480 12.0480 12.0585 12.0585 12.0868 12.0868 12.2007 12.2007 12.2527 12.2527 12.3438 12.3438 12.3614 12.3614 12.4173 12.4173 12.4374 12.4374 12.5492 12.5492 12.5811 12.5811 12.6036 12.6036 12.6130 12.6130 12.6790 12.6790 12.7055 12.7055 12.7701 12.7701 12.7805 12.7805 12.8509 12.8509 12.8754 12.8754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9953 0.9953 0.9912 0.9912 0.9322 0.9322 0.0464 0.0464 0.0096 0.0096 0.0045 0.0045 0.0021 0.0021 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124-0.0000 ( 13296 PWs) bands (ev): -29.8897 -29.8897 -29.8896 -29.8896 -29.5102 -29.5102 -29.5096 -29.5096 -29.4617 -29.4617 -29.4612 -29.4612 -10.9342 -10.9342 -10.9333 -10.9333 -10.6562 -10.6562 -10.6556 -10.6556 -10.5491 -10.5491 -10.5465 -10.5465 -9.5545 -9.5545 -9.5414 -9.5414 -9.4805 -9.4805 -9.4793 -9.4793 -9.3545 -9.3545 -9.3260 -9.3260 -9.2282 -9.2282 -9.2009 -9.2009 -9.0707 -9.0707 -9.0506 -9.0506 -8.9707 -8.9707 -8.9588 -8.9588 6.3169 6.3169 6.6725 6.6725 7.0441 7.0441 7.8281 7.8281 7.9844 7.9844 8.0822 8.0822 8.4848 8.4848 8.5159 8.5159 8.7456 8.7456 8.8631 8.8631 8.9169 8.9169 9.0250 9.0250 9.0811 9.0811 9.2497 9.2497 9.2718 9.2718 9.3111 9.3111 9.4183 9.4183 9.4315 9.4315 9.5068 9.5068 9.5440 9.5440 9.6011 9.6011 9.6155 9.6155 9.6957 9.6957 9.7405 9.7405 9.7615 9.7615 9.7991 9.7991 9.8386 9.8386 9.9189 9.9189 9.9898 9.9898 10.0101 10.0101 10.0280 10.0280 10.0670 10.0670 10.0904 10.0904 10.1892 10.1892 10.1996 10.1996 10.2349 10.2349 10.2502 10.2502 10.3448 10.3448 10.3551 10.3551 10.4004 10.4004 10.4403 10.4403 10.4492 10.4492 10.4765 10.4765 10.4843 10.4843 10.5138 10.5138 10.5278 10.5278 10.5564 10.5564 10.5669 10.5669 10.6041 10.6041 10.6289 10.6289 10.7123 10.7123 10.7618 10.7618 10.7687 10.7687 10.8061 10.8061 10.8445 10.8445 10.8571 10.8571 10.8612 10.8612 10.9082 10.9082 10.9469 10.9469 11.0164 11.0164 11.0634 11.0634 11.1098 11.1098 11.1204 11.1204 11.2017 11.2017 11.2505 11.2505 11.2883 11.2883 11.3619 11.3619 11.3930 11.3930 11.4639 11.4639 11.5133 11.5133 11.5701 11.5701 11.5984 11.5984 11.6320 11.6320 11.6868 11.6868 11.7427 11.7427 11.7669 11.7669 11.8281 11.8281 11.8659 11.8659 11.8925 11.8925 11.9156 11.9156 11.9314 11.9314 11.9895 11.9895 12.0068 12.0068 12.0485 12.0485 12.0546 12.0546 12.0791 12.0791 12.1028 12.1028 12.1210 12.1210 12.1996 12.1996 12.2254 12.2254 12.2935 12.2935 12.3397 12.3397 12.3967 12.3967 12.4924 12.4924 12.5192 12.5192 12.6490 12.6490 12.6631 12.6631 12.7446 12.7446 12.7754 12.7754 12.8373 12.8373 12.8491 12.8491 13.1198 13.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9976 0.9976 0.9870 0.9870 0.9598 0.9598 0.2506 0.2506 0.0854 0.0854 0.0043 0.0043 0.0028 0.0028 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1044 ( 13275 PWs) bands (ev): -29.8897 -29.8897 -29.8896 -29.8896 -29.5101 -29.5101 -29.5098 -29.5098 -29.4616 -29.4616 -29.4613 -29.4613 -10.9340 -10.9340 -10.9335 -10.9335 -10.6560 -10.6560 -10.6557 -10.6557 -10.5484 -10.5484 -10.5471 -10.5471 -9.5529 -9.5529 -9.5431 -9.5431 -9.4803 -9.4803 -9.4796 -9.4796 -9.3535 -9.3535 -9.3269 -9.3269 -9.2243 -9.2243 -9.2052 -9.2052 -9.0679 -9.0679 -9.0528 -9.0528 -8.9702 -8.9702 -8.9592 -8.9592 6.3734 6.3734 6.5293 6.5293 7.2599 7.2599 7.6083 7.6083 8.0292 8.0292 8.0691 8.0691 8.4827 8.4827 8.5333 8.5333 8.8278 8.8278 8.9039 8.9039 8.9120 8.9120 8.9953 8.9953 9.1224 9.1224 9.1908 9.1908 9.2954 9.2954 9.3155 9.3155 9.3786 9.3786 9.3968 9.3968 9.5100 9.5100 9.5338 9.5338 9.6014 9.6014 9.6726 9.6726 9.6970 9.6970 9.7068 9.7068 9.7692 9.7692 9.8270 9.8270 9.8448 9.8448 9.9138 9.9138 9.9582 9.9582 9.9874 9.9874 10.0317 10.0317 10.0591 10.0591 10.1338 10.1338 10.1824 10.1824 10.2277 10.2277 10.2385 10.2385 10.2633 10.2633 10.3075 10.3075 10.3292 10.3292 10.3627 10.3627 10.3922 10.3922 10.4203 10.4203 10.4604 10.4604 10.4702 10.4702 10.5194 10.5194 10.5395 10.5395 10.5792 10.5792 10.6082 10.6082 10.6431 10.6431 10.6848 10.6848 10.7166 10.7166 10.7545 10.7545 10.7716 10.7716 10.7951 10.7951 10.8123 10.8123 10.8541 10.8541 10.8733 10.8733 10.8888 10.8888 10.9985 10.9985 11.0596 11.0596 11.0877 11.0877 11.1068 11.1068 11.1240 11.1240 11.1832 11.1832 11.2019 11.2019 11.2816 11.2816 11.3437 11.3437 11.3817 11.3817 11.4364 11.4364 11.4604 11.4604 11.6154 11.6154 11.6215 11.6215 11.6641 11.6641 11.7074 11.7074 11.7264 11.7264 11.7699 11.7699 11.8128 11.8128 11.8773 11.8773 11.9060 11.9060 11.9202 11.9202 11.9482 11.9482 11.9656 11.9656 11.9794 11.9794 12.0108 12.0108 12.0470 12.0470 12.0799 12.0799 12.1230 12.1230 12.1632 12.1632 12.1881 12.1881 12.2605 12.2605 12.2890 12.2890 12.3260 12.3260 12.3780 12.3780 12.4238 12.4238 12.6024 12.6024 12.6413 12.6413 12.6951 12.6951 12.7479 12.7479 12.7785 12.7785 12.8294 12.8294 12.8659 12.8659 12.9551 12.9551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9936 0.9936 0.9819 0.9819 0.8743 0.8743 0.6583 0.6583 0.4116 0.4116 0.0650 0.0650 0.0048 0.0048 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 13276 PWs) bands (ev): -29.8896 -29.8896 -29.8895 -29.8895 -29.4996 -29.4996 -29.4990 -29.4990 -29.4722 -29.4722 -29.4716 -29.4716 -10.9345 -10.9345 -10.9339 -10.9339 -10.6359 -10.6359 -10.6348 -10.6348 -10.5769 -10.5769 -10.5746 -10.5746 -9.5553 -9.5553 -9.5421 -9.5421 -9.4817 -9.4817 -9.4810 -9.4810 -9.3596 -9.3596 -9.3257 -9.3257 -9.2148 -9.2148 -9.1914 -9.1914 -9.0789 -9.0789 -9.0596 -9.0596 -8.9669 -8.9669 -8.9532 -8.9532 6.9303 6.9303 7.1449 7.1449 7.4687 7.4687 7.5501 7.5501 7.5714 7.5714 7.9949 7.9949 8.4583 8.4583 8.4886 8.4886 8.6513 8.6513 8.8932 8.8932 9.0247 9.0247 9.0943 9.0943 9.2393 9.2393 9.2468 9.2468 9.2814 9.2814 9.3422 9.3422 9.3852 9.3852 9.3876 9.3876 9.5477 9.5477 9.5845 9.5845 9.6038 9.6038 9.6529 9.6529 9.6729 9.6729 9.7654 9.7654 9.7969 9.7969 9.8281 9.8281 9.9166 9.9166 9.9206 9.9206 9.9801 9.9801 10.0618 10.0618 10.0679 10.0679 10.1319 10.1319 10.1362 10.1362 10.2112 10.2112 10.2361 10.2361 10.2447 10.2447 10.2568 10.2568 10.2602 10.2602 10.2780 10.2780 10.3301 10.3301 10.3447 10.3447 10.3692 10.3692 10.3717 10.3717 10.4292 10.4292 10.4463 10.4463 10.4750 10.4750 10.4969 10.4969 10.5036 10.5036 10.5395 10.5395 10.6055 10.6055 10.6679 10.6679 10.7007 10.7007 10.7319 10.7319 10.7571 10.7571 10.7792 10.7792 10.8059 10.8059 10.8575 10.8575 10.8816 10.8816 10.8934 10.8934 10.9149 10.9149 10.9366 10.9366 10.9732 10.9732 11.0135 11.0135 11.0268 11.0268 11.1339 11.1339 11.1369 11.1369 11.2244 11.2244 11.2874 11.2874 11.4933 11.4933 11.5109 11.5109 11.5531 11.5531 11.5943 11.5943 11.6344 11.6344 11.6552 11.6552 11.7755 11.7755 11.8273 11.8273 11.8362 11.8362 11.8733 11.8733 11.8966 11.8966 11.9232 11.9232 11.9569 11.9569 11.9676 11.9676 11.9789 11.9789 12.0075 12.0075 12.0297 12.0297 12.0495 12.0495 12.1012 12.1012 12.1183 12.1183 12.1287 12.1287 12.1547 12.1547 12.1790 12.1790 12.2650 12.2650 12.3308 12.3308 12.4173 12.4173 12.5229 12.5229 12.6393 12.6393 12.6805 12.6805 12.7546 12.7546 12.7567 12.7567 12.8926 12.8926 13.0208 13.0208 13.0854 13.0854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9968 0.9968 0.9775 0.9775 0.7861 0.7861 0.6257 0.6257 0.4209 0.4209 0.0816 0.0816 0.0171 0.0171 0.0040 0.0040 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1044 ( 13272 PWs) bands (ev): -29.8896 -29.8896 -29.8896 -29.8896 -29.4995 -29.4995 -29.4992 -29.4992 -29.4721 -29.4721 -29.4718 -29.4718 -10.9343 -10.9343 -10.9341 -10.9341 -10.6356 -10.6356 -10.6350 -10.6350 -10.5763 -10.5763 -10.5752 -10.5752 -9.5542 -9.5542 -9.5433 -9.5433 -9.4816 -9.4816 -9.4812 -9.4812 -9.3580 -9.3580 -9.3275 -9.3275 -9.2122 -9.2122 -9.1938 -9.1938 -9.0773 -9.0773 -9.0611 -9.0611 -8.9661 -8.9661 -8.9538 -8.9538 6.9703 6.9703 7.0727 7.0727 7.4575 7.4575 7.5240 7.5240 7.7199 7.7199 7.9370 7.9370 8.3615 8.3615 8.4014 8.4014 8.8621 8.8621 8.9236 8.9236 9.0562 9.0562 9.1247 9.1247 9.1976 9.1976 9.2248 9.2248 9.2553 9.2553 9.2941 9.2941 9.3845 9.3845 9.3876 9.3876 9.5297 9.5297 9.5416 9.5416 9.6001 9.6001 9.6286 9.6286 9.7436 9.7436 9.7733 9.7733 9.8371 9.8371 9.8873 9.8873 9.8963 9.8963 9.9192 9.9192 9.9897 9.9897 9.9971 9.9971 10.0681 10.0681 10.0984 10.0984 10.1354 10.1354 10.1379 10.1379 10.2241 10.2241 10.2373 10.2373 10.2721 10.2721 10.2849 10.2849 10.3039 10.3039 10.3291 10.3291 10.3343 10.3343 10.3505 10.3505 10.3752 10.3752 10.4293 10.4293 10.4448 10.4448 10.4739 10.4739 10.5328 10.5328 10.5398 10.5398 10.5496 10.5496 10.6355 10.6355 10.6736 10.6736 10.6899 10.6899 10.7110 10.7110 10.7346 10.7346 10.7931 10.7931 10.8151 10.8151 10.8600 10.8600 10.8782 10.8782 10.8846 10.8846 10.9202 10.9202 10.9426 10.9426 10.9637 10.9637 11.0374 11.0374 11.0931 11.0931 11.1104 11.1104 11.1597 11.1597 11.2054 11.2054 11.2283 11.2283 11.4387 11.4387 11.4638 11.4638 11.5901 11.5901 11.6133 11.6133 11.6412 11.6412 11.7022 11.7022 11.7574 11.7574 11.8053 11.8053 11.8273 11.8273 11.8611 11.8611 11.8818 11.8818 11.9081 11.9081 11.9578 11.9578 11.9747 11.9747 12.0025 12.0025 12.0183 12.0183 12.0448 12.0448 12.0888 12.0888 12.1036 12.1036 12.1153 12.1153 12.1274 12.1274 12.1697 12.1697 12.1925 12.1925 12.2390 12.2390 12.2868 12.2868 12.3645 12.3645 12.5907 12.5907 12.6363 12.6363 12.7048 12.7048 12.7764 12.7764 12.8196 12.8196 12.8822 12.8822 12.9647 12.9647 13.1057 13.1057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9989 0.9989 0.9925 0.9925 0.7738 0.7738 0.4982 0.4982 0.1135 0.1135 0.0387 0.0387 0.0057 0.0057 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 13280 PWs) bands (ev): -29.8896 -29.8896 -29.8895 -29.8895 -29.4954 -29.4954 -29.4948 -29.4948 -29.4764 -29.4764 -29.4758 -29.4758 -10.9345 -10.9345 -10.9341 -10.9341 -10.6292 -10.6292 -10.6280 -10.6280 -10.5853 -10.5853 -10.5831 -10.5831 -9.5566 -9.5566 -9.5414 -9.5414 -9.4824 -9.4824 -9.4814 -9.4814 -9.3699 -9.3699 -9.3333 -9.3333 -9.1784 -9.1784 -9.1610 -9.1610 -9.1107 -9.1107 -9.0901 -9.0901 -8.9587 -8.9587 -8.9447 -8.9447 6.9473 6.9473 7.2234 7.2234 7.5087 7.5087 7.6245 7.6245 7.7494 7.7494 8.1924 8.1924 8.3329 8.3329 8.5916 8.5916 8.6601 8.6601 8.8225 8.8225 8.8566 8.8566 9.0724 9.0724 9.2347 9.2347 9.2580 9.2580 9.2794 9.2794 9.3027 9.3027 9.3592 9.3592 9.4682 9.4682 9.5173 9.5173 9.5273 9.5273 9.5574 9.5574 9.5682 9.5682 9.6174 9.6174 9.6469 9.6469 9.8207 9.8207 9.8665 9.8665 9.9616 9.9616 9.9662 9.9662 9.9872 9.9872 10.0018 10.0018 10.0242 10.0242 10.0516 10.0516 10.0763 10.0763 10.1457 10.1457 10.2214 10.2214 10.2302 10.2302 10.2477 10.2477 10.2624 10.2624 10.2773 10.2773 10.2943 10.2943 10.3199 10.3199 10.3436 10.3436 10.3833 10.3833 10.4062 10.4062 10.4982 10.4982 10.5026 10.5026 10.5312 10.5312 10.5505 10.5505 10.5832 10.5832 10.6414 10.6414 10.6890 10.6890 10.6985 10.6985 10.7110 10.7110 10.7263 10.7263 10.7381 10.7381 10.8296 10.8296 10.8768 10.8768 10.8859 10.8859 10.9428 10.9428 10.9562 10.9562 11.0213 11.0213 11.0366 11.0366 11.0758 11.0758 11.1077 11.1077 11.1865 11.1865 11.2326 11.2326 11.2610 11.2610 11.3487 11.3487 11.4207 11.4207 11.4706 11.4706 11.5206 11.5206 11.5670 11.5670 11.6070 11.6070 11.6342 11.6342 11.6790 11.6790 11.6962 11.6962 11.7403 11.7403 11.7745 11.7745 11.8288 11.8288 11.8734 11.8734 11.9541 11.9541 11.9663 11.9663 11.9905 11.9905 12.0172 12.0172 12.0625 12.0625 12.0757 12.0757 12.1118 12.1118 12.1924 12.1924 12.2145 12.2145 12.2274 12.2274 12.2427 12.2427 12.2805 12.2805 12.3387 12.3387 12.4157 12.4157 12.4449 12.4449 12.4528 12.4528 12.5923 12.5923 12.6118 12.6118 12.7696 12.7696 12.7869 12.7869 13.0021 13.0021 13.1559 13.1559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.8182 0.8182 0.6476 0.6476 0.2368 0.2368 0.0417 0.0417 0.0016 0.0016 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1044 ( 13280 PWs) bands (ev): -29.8895 -29.8895 -29.8895 -29.8895 -29.4953 -29.4953 -29.4950 -29.4950 -29.4762 -29.4762 -29.4760 -29.4760 -10.9344 -10.9344 -10.9342 -10.9342 -10.6290 -10.6290 -10.6283 -10.6283 -10.5848 -10.5848 -10.5836 -10.5836 -9.5563 -9.5563 -9.5417 -9.5417 -9.4822 -9.4822 -9.4817 -9.4817 -9.3700 -9.3700 -9.3331 -9.3331 -9.1782 -9.1782 -9.1614 -9.1614 -9.1105 -9.1105 -9.0902 -9.0902 -8.9585 -8.9585 -8.9448 -8.9448 6.9919 6.9919 7.1143 7.1143 7.6093 7.6093 7.6340 7.6340 7.8038 7.8038 8.0345 8.0345 8.3520 8.3520 8.4361 8.4361 8.8659 8.8659 8.8828 8.8828 8.9327 8.9327 9.0826 9.0826 9.1618 9.1618 9.2374 9.2374 9.2885 9.2885 9.3184 9.3184 9.3274 9.3274 9.3804 9.3804 9.4688 9.4688 9.5066 9.5066 9.5259 9.5259 9.5478 9.5478 9.6943 9.6943 9.7419 9.7419 9.8415 9.8415 9.8928 9.8928 9.9299 9.9299 9.9473 9.9473 9.9705 9.9705 10.0078 10.0078 10.0168 10.0168 10.0546 10.0546 10.0664 10.0664 10.0738 10.0738 10.2096 10.2096 10.2274 10.2274 10.2507 10.2507 10.2645 10.2645 10.3071 10.3071 10.3153 10.3153 10.3220 10.3220 10.3495 10.3495 10.4117 10.4117 10.4210 10.4210 10.4999 10.4999 10.5037 10.5037 10.5200 10.5200 10.5464 10.5464 10.6057 10.6057 10.6232 10.6232 10.6753 10.6753 10.6845 10.6845 10.7063 10.7063 10.7308 10.7308 10.8081 10.8081 10.8518 10.8518 10.8637 10.8637 10.8907 10.8907 10.9253 10.9253 10.9478 10.9478 10.9805 10.9805 11.0316 11.0316 11.1058 11.1058 11.1241 11.1241 11.2203 11.2203 11.2258 11.2258 11.2637 11.2637 11.3376 11.3376 11.3854 11.3854 11.4066 11.4066 11.4934 11.4934 11.5421 11.5421 11.6095 11.6095 11.6498 11.6498 11.6920 11.6920 11.7340 11.7340 11.7583 11.7583 11.7915 11.7915 11.8142 11.8142 11.8584 11.8584 11.9324 11.9324 11.9486 11.9486 12.0251 12.0251 12.0469 12.0469 12.0776 12.0776 12.1066 12.1066 12.1309 12.1309 12.1629 12.1629 12.2086 12.2086 12.2279 12.2279 12.2316 12.2316 12.2528 12.2528 12.3362 12.3362 12.3646 12.3646 12.4829 12.4829 12.5005 12.5005 12.6401 12.6401 12.6492 12.6492 12.7715 12.7715 12.7870 12.7870 12.8827 12.8827 12.9430 12.9430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9570 0.9570 0.8705 0.8705 0.0237 0.0237 0.0049 0.0049 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9746 ev ! total energy = -1602.94714540 Ry Harris-Foulkes estimate = -1602.94714541 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.70953328 Ry hartree contribution = 234.70651372 Ry xc contribution = -659.90082911 Ry ewald contribution = -1129.04012633 Ry smearing contrib. (-TS) = -0.00317040 Ry convergence has been achieved in 30 iterations Writing output data file YFe3.save init_run : 28.08s CPU 21.89s WALL ( 1 calls) electrons : 1489.12s CPU 1132.32s WALL ( 1 calls) Called by init_run: wfcinit : 26.25s CPU 20.74s WALL ( 1 calls) potinit : 0.26s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 1161.97s CPU 958.43s WALL ( 30 calls) sum_band : 295.88s CPU 154.22s WALL ( 30 calls) v_of_rho : 0.65s CPU 0.33s WALL ( 31 calls) v_h : 0.03s CPU 0.02s WALL ( 31 calls) v_xc : 0.62s CPU 0.32s WALL ( 31 calls) newd : 29.30s CPU 18.21s WALL ( 31 calls) mix_rho : 0.78s CPU 0.39s WALL ( 30 calls) Called by c_bands: init_us_2 : 6.11s CPU 3.13s WALL ( 976 calls) cegterg : 1074.77s CPU 913.42s WALL ( 480 calls) Called by sum_band: sum_band:bec : 51.51s CPU 26.20s WALL ( 480 calls) addusdens : 10.41s CPU 6.99s WALL ( 30 calls) Called by *egterg: h_psi : 600.14s CPU 437.91s WALL ( 1818 calls) s_psi : 113.66s CPU 113.84s WALL ( 1818 calls) g_psi : 0.96s CPU 1.03s WALL ( 1322 calls) cdiaghg : 236.37s CPU 240.09s WALL ( 1802 calls) cegterg:over : 47.99s CPU 48.00s WALL ( 1322 calls) cegterg:upda : 34.41s CPU 34.62s WALL ( 1322 calls) cegterg:last : 18.93s CPU 19.05s WALL ( 498 calls) cdiaghg:chol : 15.94s CPU 16.45s WALL ( 1802 calls) cdiaghg:inve : 12.27s CPU 12.52s WALL ( 1802 calls) cdiaghg:para : 25.95s CPU 25.94s WALL ( 3604 calls) Called by h_psi: h_psi:vloc : 421.26s CPU 260.45s WALL ( 1818 calls) h_psi:vnl : 174.93s CPU 174.54s WALL ( 1818 calls) add_vuspsi : 88.38s CPU 89.13s WALL ( 1818 calls) General routines calbec : 178.41s CPU 132.22s WALL ( 2298 calls) fft : 2.20s CPU 1.15s WALL ( 945 calls) ffts : 0.27s CPU 0.15s WALL ( 244 calls) fftw : 520.74s CPU 306.64s WALL ( 1451684 calls) interpolate : 0.61s CPU 0.31s WALL ( 244 calls) Parallel routines fft_scatter : 199.76s CPU 134.49s WALL ( 1452873 calls) PWSCF : 25m27.12s CPU 19m31.32s WALL This run was terminated on: 0:53:19 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=