Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:22 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 36 processors 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 k-point group (pool) 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 56 55 15 2786 2709 401 Max 57 56 16 2791 2735 408 Sum 2017 1981 559 100371 98103 14541 bravais-lattice index = 14 lattice parameter (alat) = 9.4864 a.u. unit-cell volume = 1015.1795 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 9.486424 celldm(2)= 1.000000 celldm(3)= 1.373108 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 1.373108 ) 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 0.728275 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Co 17.00 58.93320 Co( 1.00) B 3.00 10.81100 B( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1820688), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3641375), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1820688), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3641375), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1820688), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3641375), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1820688), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3641375), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1820688), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3641375), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1820688), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3641375), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1820688), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3641375), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 100371 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 98103 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.09 Mb ( 698, 196) NL pseudopotentials 1.96 Mb ( 349, 368) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2790) G-vector shells 0.01 Mb ( 1302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.35 Mb ( 698, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 2.20 Mb ( 368, 2, 196) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 163.98898, renormalised to 164.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 91.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 40.6 secs total energy = -2425.13078477 Ry Harris-Foulkes estimate = -2429.23940430 Ry estimated scf accuracy < 5.04047956 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 3.8 total cpu time spent up to now is 78.8 secs total energy = -2422.69147744 Ry Harris-Foulkes estimate = -2435.68474853 Ry estimated scf accuracy < 46.18709703 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 3.8 total cpu time spent up to now is 109.4 secs total energy = -2426.40402001 Ry Harris-Foulkes estimate = -2428.59977616 Ry estimated scf accuracy < 17.86035152 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 2.2 total cpu time spent up to now is 130.0 secs total energy = -2427.83178464 Ry Harris-Foulkes estimate = -2428.78730619 Ry estimated scf accuracy < 10.51916537 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 1.1 total cpu time spent up to now is 148.4 secs total energy = -2428.06390305 Ry Harris-Foulkes estimate = -2428.21003257 Ry estimated scf accuracy < 2.00839296 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.0 total cpu time spent up to now is 166.6 secs total energy = -2428.08880094 Ry Harris-Foulkes estimate = -2428.11796411 Ry estimated scf accuracy < 0.39636241 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 1.3 total cpu time spent up to now is 185.7 secs total energy = -2428.09289918 Ry Harris-Foulkes estimate = -2428.10071456 Ry estimated scf accuracy < 0.16822829 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.3 total cpu time spent up to now is 204.3 secs total energy = -2428.09047117 Ry Harris-Foulkes estimate = -2428.09489052 Ry estimated scf accuracy < 0.05519379 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 2.4 total cpu time spent up to now is 224.4 secs total energy = -2428.09238870 Ry Harris-Foulkes estimate = -2428.09248664 Ry estimated scf accuracy < 0.00046092 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 4.5 total cpu time spent up to now is 254.2 secs total energy = -2428.09252190 Ry Harris-Foulkes estimate = -2428.09256454 Ry estimated scf accuracy < 0.00057155 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 1.0 total cpu time spent up to now is 272.4 secs total energy = -2428.09254068 Ry Harris-Foulkes estimate = -2428.09254118 Ry estimated scf accuracy < 0.00000266 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 3.2 total cpu time spent up to now is 298.0 secs total energy = -2428.09254100 Ry Harris-Foulkes estimate = -2428.09254126 Ry estimated scf accuracy < 0.00000264 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 1.0 total cpu time spent up to now is 316.2 secs total energy = -2428.09254113 Ry Harris-Foulkes estimate = -2428.09254116 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-11, avg # of iterations = 2.0 total cpu time spent up to now is 337.3 secs total energy = -2428.09254114 Ry Harris-Foulkes estimate = -2428.09254116 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-11, avg # of iterations = 1.3 total cpu time spent up to now is 356.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12307 PWs) bands (ev): -75.7071 -75.7071 -75.6998 -75.6998 -75.6715 -75.6715 -75.6715 -75.6715 -75.6714 -75.6714 -75.6714 -75.6714 -75.5540 -75.5540 -75.5539 -75.5539 -41.4156 -41.4156 -41.4067 -41.4067 -41.3879 -41.3879 -41.3839 -41.3839 -41.3554 -41.3554 -41.3229 -41.3229 -41.2590 -41.2590 -41.2107 -41.2107 -39.7928 -39.7928 -39.7885 -39.7885 -39.7474 -39.7474 -39.7056 -39.7056 -39.6914 -39.6914 -39.6728 -39.6728 -39.6092 -39.6092 -39.5939 -39.5939 -39.5610 -39.5610 -39.5074 -39.5074 -39.4912 -39.4912 -39.4873 -39.4873 -39.4753 -39.4753 -39.4634 -39.4634 -39.3687 -39.3687 -39.3573 -39.3573 -25.7123 -25.7123 -25.5458 -25.5458 -6.7922 -6.7922 -6.6241 -6.6241 -5.4534 -5.4534 -5.3017 -5.3017 -5.1971 -5.1971 -5.1374 -5.1374 6.3677 6.3677 9.5314 9.5314 10.1268 10.1268 10.7371 10.7371 11.3097 11.3097 11.3115 11.3115 12.2226 12.2226 12.3146 12.3146 12.8456 12.8456 13.0721 13.0721 13.0812 13.0812 13.0893 13.0893 13.0921 13.0921 13.1065 13.1065 13.4232 13.4232 13.4362 13.4362 13.5329 13.5329 13.5376 13.5376 13.5535 13.5535 14.1336 14.1336 14.1626 14.1626 14.4792 14.4792 14.4892 14.4892 14.6816 14.6816 14.7278 14.7278 14.9535 14.9535 14.9676 14.9676 15.1205 15.1205 15.1300 15.1300 15.4486 15.4486 15.4503 15.4503 15.4907 15.4907 15.6204 15.6204 15.6709 15.6709 15.6713 15.6713 15.6741 15.6741 15.6887 15.6887 15.6964 15.6964 15.7273 15.7273 15.7366 15.7366 16.1264 16.1264 16.1844 16.1844 16.3695 16.3695 16.3954 16.3954 16.6195 16.6195 16.6325 16.6325 16.6379 16.6379 16.8680 16.8680 16.8995 16.8995 17.5152 17.5152 17.5289 17.5289 17.8654 17.8654 17.9053 17.9053 17.9693 17.9693 18.3357 18.3357 21.0481 21.0481 21.0903 21.0903 22.1317 22.1317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 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 0.0000 0.1821 ( 12283 PWs) bands (ev): -75.7066 -75.7066 -75.7011 -75.7011 -75.6720 -75.6720 -75.6720 -75.6720 -75.6698 -75.6698 -75.6698 -75.6698 -75.5539 -75.5539 -75.5536 -75.5536 -41.4144 -41.4144 -41.4077 -41.4077 -41.3874 -41.3874 -41.3841 -41.3841 -41.3572 -41.3572 -41.3208 -41.3208 -41.2589 -41.2589 -41.2109 -41.2109 -39.7933 -39.7933 -39.7880 -39.7880 -39.7492 -39.7492 -39.7039 -39.7039 -39.6887 -39.6887 -39.6754 -39.6754 -39.6088 -39.6088 -39.5934 -39.5934 -39.5590 -39.5590 -39.5096 -39.5096 -39.4915 -39.4915 -39.4873 -39.4873 -39.4767 -39.4767 -39.4619 -39.4619 -39.3683 -39.3683 -39.3572 -39.3572 -25.7113 -25.7113 -25.5469 -25.5469 -6.7757 -6.7757 -6.6320 -6.6320 -5.4211 -5.4211 -5.2984 -5.2984 -5.2004 -5.2004 -5.1839 -5.1839 6.4397 6.4397 9.5140 9.5140 9.5404 9.5404 11.2987 11.2987 11.3091 11.3091 11.3104 11.3104 12.1402 12.1402 12.3552 12.3552 12.8882 12.8882 12.9205 12.9205 12.9317 12.9317 13.1768 13.1768 13.1898 13.1898 13.4288 13.4288 13.5143 13.5143 13.5931 13.5931 13.6144 13.6144 13.6993 13.6993 13.7117 13.7117 14.0670 14.0670 14.0806 14.0806 14.4763 14.4763 14.4802 14.4802 14.5452 14.5452 14.5482 14.5482 14.9335 14.9335 15.0361 15.0361 15.0601 15.0601 15.2221 15.2221 15.3428 15.3428 15.4227 15.4227 15.4396 15.4396 15.4632 15.4632 15.4856 15.4856 15.5141 15.5141 15.6042 15.6042 15.6453 15.6453 15.6957 15.6957 15.7143 15.7143 15.7695 15.7695 15.8847 15.8847 15.9536 15.9536 16.6312 16.6312 16.6421 16.6421 16.8195 16.8195 16.8783 16.8783 16.9008 16.9008 16.9443 16.9443 16.9506 16.9506 17.3419 17.3419 17.5771 17.5771 17.5800 17.5800 17.7691 17.7691 17.8067 17.8067 18.6840 18.6840 20.7592 20.7592 20.7776 20.7776 21.3651 21.3651 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3641 ( 12326 PWs) bands (ev): -75.7063 -75.7063 -75.7039 -75.7039 -75.6715 -75.6715 -75.6715 -75.6715 -75.6702 -75.6702 -75.6702 -75.6702 -75.5542 -75.5542 -75.5539 -75.5539 -41.4122 -41.4122 -41.4099 -41.4099 -41.3871 -41.3871 -41.3844 -41.3844 -41.3590 -41.3590 -41.3192 -41.3192 -41.2590 -41.2590 -41.2115 -41.2115 -39.7940 -39.7940 -39.7875 -39.7875 -39.7510 -39.7510 -39.7023 -39.7023 -39.6834 -39.6834 -39.6809 -39.6809 -39.6085 -39.6085 -39.5932 -39.5932 -39.5569 -39.5569 -39.5124 -39.5124 -39.4920 -39.4920 -39.4875 -39.4875 -39.4782 -39.4782 -39.4606 -39.4606 -39.3681 -39.3681 -39.3572 -39.3572 -25.7102 -25.7102 -25.5480 -25.5480 -6.7568 -6.7568 -6.6423 -6.6423 -5.3659 -5.3659 -5.2949 -5.2949 -5.2534 -5.2534 -5.2041 -5.2041 6.5200 6.5200 9.1509 9.1509 9.5492 9.5492 11.3087 11.3087 11.3095 11.3095 11.5675 11.5675 12.0186 12.0186 12.5196 12.5196 12.8288 12.8288 12.8396 12.8396 12.9357 12.9357 13.3048 13.3048 13.3165 13.3165 13.4843 13.4843 13.7726 13.7726 13.7880 13.7880 13.7976 13.7976 13.8303 13.8303 13.8689 13.8689 13.9231 13.9231 13.9431 13.9431 14.2282 14.2282 14.2757 14.2757 14.6343 14.6343 14.6929 14.6929 14.9547 14.9547 14.9559 14.9559 14.9715 14.9715 15.0159 15.0159 15.1154 15.1154 15.1666 15.1666 15.4755 15.4755 15.5217 15.5217 15.5525 15.5525 15.5549 15.5549 15.6056 15.6056 15.6716 15.6716 15.6798 15.6798 15.7458 15.7458 15.7672 15.7672 15.8130 15.8130 15.8921 15.8921 16.4645 16.4645 16.6335 16.6335 16.6424 16.6424 16.9520 16.9520 17.1759 17.1759 17.2064 17.2064 17.3323 17.3323 17.3685 17.3685 17.4222 17.4222 17.4639 17.4639 17.5356 17.5356 17.5669 17.5669 19.4101 19.4101 20.0434 20.0434 20.5916 20.5916 20.5941 20.5941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 12275 PWs) bands (ev): -75.7050 -75.7050 -75.6989 -75.6989 -75.6731 -75.6731 -75.6725 -75.6725 -75.6709 -75.6709 -75.6706 -75.6706 -75.5538 -75.5538 -75.5532 -75.5532 -41.4116 -41.4116 -41.4035 -41.4035 -41.3861 -41.3861 -41.3829 -41.3829 -41.3567 -41.3567 -41.3274 -41.3274 -41.2567 -41.2567 -41.2140 -41.2140 -39.7877 -39.7877 -39.7831 -39.7831 -39.7467 -39.7467 -39.7073 -39.7073 -39.6921 -39.6921 -39.6785 -39.6785 -39.6050 -39.6050 -39.5914 -39.5914 -39.5576 -39.5576 -39.5123 -39.5123 -39.4922 -39.4922 -39.4909 -39.4909 -39.4783 -39.4783 -39.4664 -39.4664 -39.3680 -39.3680 -39.3579 -39.3579 -25.7120 -25.7120 -25.5456 -25.5456 -6.7922 -6.7922 -6.6273 -6.6273 -5.4528 -5.4528 -5.3059 -5.3059 -5.2016 -5.2016 -5.1393 -5.1393 6.5739 6.5739 9.2275 9.2275 10.2673 10.2673 10.9334 10.9334 11.4329 11.4329 11.4813 11.4813 12.3081 12.3081 12.3195 12.3195 12.8344 12.8344 12.9840 12.9840 13.0498 13.0498 13.0758 13.0758 13.0905 13.0905 13.1428 13.1428 13.4572 13.4572 13.5081 13.5081 13.5637 13.5637 13.5674 13.5674 13.6460 13.6460 14.1650 14.1650 14.1910 14.1910 14.2794 14.2794 14.3789 14.3789 14.6004 14.6004 14.7360 14.7360 14.9161 14.9161 14.9809 14.9809 14.9956 14.9956 15.0446 15.0446 15.1423 15.1423 15.2146 15.2146 15.3083 15.3083 15.3292 15.3292 15.3938 15.3938 15.4855 15.4855 15.6083 15.6083 15.6586 15.6586 15.6999 15.6999 15.8185 15.8185 15.9706 15.9706 16.0644 16.0644 16.2369 16.2369 16.3679 16.3679 16.3997 16.3997 16.5039 16.5039 16.5398 16.5398 16.5578 16.5578 16.9051 16.9051 17.1870 17.1870 17.2808 17.2808 17.5949 17.5949 18.0546 18.0546 18.1529 18.1529 18.4913 18.4913 18.6368 18.6368 20.9937 20.9937 21.2592 21.2592 21.6118 21.6118 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 0.9984 0.9984 0.3804 0.3804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1821 ( 12295 PWs) bands (ev): -75.7046 -75.7046 -75.6996 -75.6996 -75.6732 -75.6732 -75.6726 -75.6726 -75.6712 -75.6712 -75.6709 -75.6709 -75.5539 -75.5539 -75.5536 -75.5536 -41.4106 -41.4106 -41.4047 -41.4047 -41.3863 -41.3863 -41.3828 -41.3828 -41.3588 -41.3588 -41.3251 -41.3251 -41.2567 -41.2567 -41.2143 -41.2143 -39.7888 -39.7888 -39.7822 -39.7822 -39.7488 -39.7488 -39.7053 -39.7053 -39.6901 -39.6901 -39.6805 -39.6805 -39.6048 -39.6048 -39.5911 -39.5911 -39.5558 -39.5558 -39.5143 -39.5143 -39.4925 -39.4925 -39.4912 -39.4912 -39.4799 -39.4799 -39.4651 -39.4651 -39.3677 -39.3677 -39.3579 -39.3579 -25.7110 -25.7110 -25.5467 -25.5467 -6.7762 -6.7762 -6.6347 -6.6347 -5.4209 -5.4209 -5.3020 -5.3020 -5.2056 -5.2056 -5.1852 -5.1852 6.6399 6.6399 9.2271 9.2271 9.7028 9.7028 11.4250 11.4250 11.4619 11.4619 11.5439 11.5439 12.2287 12.2287 12.4437 12.4437 12.7225 12.7225 12.9406 12.9406 12.9475 12.9475 13.0560 13.0560 13.2505 13.2505 13.4649 13.4649 13.4976 13.4976 13.5815 13.5815 13.6115 13.6115 13.7337 13.7337 13.7866 13.7866 13.9942 13.9942 14.0599 14.0599 14.3108 14.3108 14.3704 14.3704 14.4151 14.4151 14.5981 14.5981 14.8851 14.8851 14.9162 14.9162 14.9870 14.9870 15.0930 15.0930 15.1338 15.1338 15.2234 15.2234 15.2747 15.2747 15.2827 15.2827 15.4149 15.4149 15.4842 15.4842 15.5830 15.5830 15.6338 15.6338 15.6750 15.6750 15.7476 15.7476 15.8199 15.8199 15.9830 15.9830 16.0685 16.0685 16.2550 16.2550 16.2773 16.2773 16.4549 16.4549 16.9454 16.9454 16.9891 16.9891 17.1439 17.1439 17.2838 17.2838 17.4221 17.4221 17.5830 17.5830 17.6732 17.6732 18.1295 18.1295 18.3997 18.3997 18.9482 18.9482 20.6268 20.6268 20.7220 20.7220 21.4208 21.4208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.3121 0.3121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.3641 ( 12282 PWs) bands (ev): -75.7036 -75.7036 -75.7000 -75.7000 -75.6729 -75.6729 -75.6725 -75.6725 -75.6713 -75.6713 -75.6710 -75.6710 -75.5537 -75.5537 -75.5535 -75.5535 -41.4087 -41.4087 -41.4066 -41.4066 -41.3864 -41.3864 -41.3827 -41.3827 -41.3603 -41.3603 -41.3229 -41.3229 -41.2565 -41.2565 -41.2147 -41.2147 -39.7898 -39.7898 -39.7814 -39.7814 -39.7505 -39.7505 -39.7034 -39.7034 -39.6862 -39.6862 -39.6843 -39.6843 -39.6044 -39.6044 -39.5907 -39.5907 -39.5536 -39.5536 -39.5165 -39.5165 -39.4927 -39.4927 -39.4915 -39.4915 -39.4812 -39.4812 -39.4640 -39.4640 -39.3673 -39.3673 -39.3578 -39.3578 -25.7100 -25.7100 -25.5478 -25.5478 -6.7579 -6.7579 -6.6443 -6.6443 -5.3665 -5.3665 -5.2979 -5.2979 -5.2541 -5.2541 -5.2097 -5.2097 6.7130 6.7130 9.2266 9.2266 9.3607 9.3607 11.4172 11.4172 11.6320 11.6320 11.7280 11.7280 12.0916 12.0916 12.5938 12.5938 12.6807 12.6807 12.8841 12.8841 13.0005 13.0005 13.1210 13.1210 13.4142 13.4142 13.4730 13.4730 13.6558 13.6558 13.7503 13.7503 13.7563 13.7563 13.8006 13.8006 13.8162 13.8162 13.9649 13.9649 14.0608 14.0608 14.0849 14.0849 14.1236 14.1236 14.5033 14.5033 14.6085 14.6085 14.6347 14.6347 14.7695 14.7695 14.9532 14.9532 14.9952 14.9952 15.1156 15.1156 15.1805 15.1805 15.3841 15.3841 15.3964 15.3964 15.4437 15.4437 15.4647 15.4647 15.5070 15.5070 15.5955 15.5955 15.6958 15.6958 15.7791 15.7791 15.8684 15.8684 15.9456 15.9456 15.9669 15.9669 16.2820 16.2820 16.3062 16.3062 16.4395 16.4395 16.7127 16.7127 17.2357 17.2357 17.2512 17.2512 17.2667 17.2667 17.4091 17.4091 17.7097 17.7097 17.8169 17.8169 17.9524 17.9524 18.4190 18.4190 19.7044 19.7044 19.7557 19.7557 20.4012 20.4012 20.7560 20.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 12280 PWs) bands (ev): -75.6994 -75.6994 -75.6944 -75.6944 -75.6789 -75.6789 -75.6771 -75.6771 -75.6711 -75.6711 -75.6707 -75.6707 -75.5539 -75.5539 -75.5531 -75.5531 -41.4044 -41.4044 -41.3975 -41.3975 -41.3807 -41.3807 -41.3796 -41.3796 -41.3609 -41.3609 -41.3384 -41.3384 -41.2504 -41.2504 -41.2222 -41.2222 -39.7766 -39.7766 -39.7712 -39.7712 -39.7429 -39.7429 -39.7154 -39.7154 -39.6922 -39.6922 -39.6917 -39.6917 -39.5968 -39.5968 -39.5863 -39.5863 -39.5479 -39.5479 -39.5217 -39.5217 -39.5021 -39.5021 -39.4968 -39.4968 -39.4821 -39.4821 -39.4726 -39.4726 -39.3662 -39.3662 -39.3595 -39.3595 -25.7115 -25.7115 -25.5451 -25.5451 -6.7922 -6.7922 -6.6335 -6.6335 -5.4517 -5.4517 -5.3144 -5.3144 -5.2103 -5.2103 -5.1428 -5.1428 7.1216 7.1216 8.6370 8.6370 10.6249 10.6249 11.3401 11.3401 11.5738 11.5738 11.7186 11.7186 12.2171 12.2171 12.5180 12.5180 12.6307 12.6307 13.0389 13.0389 13.0771 13.0771 13.1156 13.1156 13.1338 13.1338 13.2263 13.2263 13.4717 13.4717 13.4824 13.4824 13.7067 13.7067 13.7173 13.7173 13.8644 13.8644 14.0484 14.0484 14.0888 14.0888 14.2238 14.2238 14.2601 14.2601 14.3201 14.3201 14.3554 14.3554 14.5600 14.5600 14.6999 14.6999 14.7618 14.7618 14.8764 14.8764 14.9279 14.9279 15.0093 15.0093 15.0727 15.0727 15.1715 15.1715 15.2360 15.2360 15.2843 15.2843 15.5463 15.5463 15.5962 15.5962 15.6804 15.6804 15.7886 15.7886 15.8550 15.8550 15.8757 15.8757 15.8998 15.8998 16.3123 16.3123 16.3247 16.3247 16.3581 16.3581 16.4761 16.4761 16.5389 16.5389 17.1663 17.1663 17.7944 17.7944 17.8158 17.8158 18.0183 18.0183 18.1440 18.1440 18.4241 18.4241 18.9859 18.9859 19.3955 19.3955 20.5424 20.5424 20.8127 20.8127 20.8562 20.8562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1821 ( 12260 PWs) bands (ev): -75.6988 -75.6988 -75.6948 -75.6948 -75.6784 -75.6784 -75.6769 -75.6769 -75.6711 -75.6711 -75.6705 -75.6705 -75.5534 -75.5534 -75.5531 -75.5531 -41.4035 -41.4035 -41.3985 -41.3985 -41.3825 -41.3825 -41.3775 -41.3775 -41.3627 -41.3627 -41.3361 -41.3361 -41.2503 -41.2503 -41.2225 -41.2225 -39.7788 -39.7788 -39.7690 -39.7690 -39.7450 -39.7450 -39.7131 -39.7131 -39.6964 -39.6964 -39.6870 -39.6870 -39.5965 -39.5965 -39.5858 -39.5858 -39.5466 -39.5466 -39.5231 -39.5231 -39.5030 -39.5030 -39.4969 -39.4969 -39.4833 -39.4833 -39.4716 -39.4716 -39.3659 -39.3659 -39.3594 -39.3594 -25.7105 -25.7105 -25.5462 -25.5462 -6.7771 -6.7771 -6.6400 -6.6400 -5.4206 -5.4206 -5.3094 -5.3094 -5.2160 -5.2160 -5.1874 -5.1874 7.1707 7.1707 8.6395 8.6395 10.2004 10.2004 11.5843 11.5843 11.6958 11.6958 11.8926 11.8926 12.2709 12.2709 12.4515 12.4515 12.6791 12.6791 12.8156 12.8156 13.0238 13.0238 13.1545 13.1545 13.3000 13.3000 13.4016 13.4016 13.4794 13.4794 13.4968 13.4968 13.7137 13.7137 13.8593 13.8593 13.8853 13.8853 13.9203 13.9203 14.0196 14.0196 14.0922 14.0922 14.1133 14.1133 14.2489 14.2489 14.3506 14.3506 14.5725 14.5725 14.6854 14.6854 14.7565 14.7565 14.8184 14.8184 14.9466 14.9466 14.9806 14.9806 15.0670 15.0670 15.1947 15.1947 15.3007 15.3007 15.3549 15.3549 15.4856 15.4856 15.5922 15.5922 15.6285 15.6285 15.7128 15.7128 15.8593 15.8593 15.9403 15.9403 15.9480 15.9480 16.1851 16.1851 16.2460 16.2460 16.2857 16.2857 16.5185 16.5185 17.2350 17.2350 17.3390 17.3390 17.7012 17.7012 17.7613 17.7613 18.0885 18.0885 18.1373 18.1373 18.5603 18.5603 18.7734 18.7734 19.4380 19.4380 20.2407 20.2407 20.4387 20.4387 21.1143 21.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3641 ( 12250 PWs) bands (ev): -75.6986 -75.6986 -75.6951 -75.6951 -75.6777 -75.6777 -75.6773 -75.6773 -75.6709 -75.6709 -75.6705 -75.6705 -75.5533 -75.5533 -75.5531 -75.5531 -41.4020 -41.4020 -41.4000 -41.4000 -41.3834 -41.3834 -41.3765 -41.3765 -41.3643 -41.3643 -41.3341 -41.3341 -41.2503 -41.2503 -41.2229 -41.2229 -39.7803 -39.7803 -39.7676 -39.7676 -39.7469 -39.7469 -39.7110 -39.7110 -39.6981 -39.6981 -39.6848 -39.6848 -39.5963 -39.5963 -39.5853 -39.5853 -39.5451 -39.5451 -39.5248 -39.5248 -39.5038 -39.5038 -39.4971 -39.4971 -39.4843 -39.4843 -39.4708 -39.4708 -39.3655 -39.3655 -39.3594 -39.3594 -25.7094 -25.7094 -25.5473 -25.5473 -6.7601 -6.7601 -6.6483 -6.6483 -5.3679 -5.3679 -5.3033 -5.3033 -5.2562 -5.2562 -5.2201 -5.2201 7.2238 7.2238 8.6419 8.6419 9.9243 9.9243 11.6746 11.6746 11.8867 11.8867 12.0020 12.0020 12.2828 12.2828 12.3512 12.3512 12.5315 12.5315 12.9557 12.9557 13.0112 13.0112 13.2757 13.2757 13.3762 13.3762 13.5056 13.5056 13.5922 13.5922 13.6492 13.6492 13.7157 13.7157 13.7537 13.7537 13.8289 13.8289 13.8698 13.8698 13.8894 13.8894 13.9451 13.9451 14.0960 14.0960 14.2370 14.2370 14.2904 14.2904 14.5256 14.5256 14.5729 14.5729 14.7474 14.7474 14.7983 14.7983 14.9115 14.9115 15.0063 15.0063 15.0548 15.0548 15.1825 15.1825 15.2422 15.2422 15.4408 15.4408 15.4792 15.4792 15.6611 15.6611 15.6931 15.6931 15.7307 15.7307 15.8499 15.8499 15.8997 15.8997 15.9808 15.9808 16.0028 16.0028 16.1666 16.1666 16.4464 16.4464 17.0888 17.0888 17.2810 17.2810 17.3187 17.3187 17.5324 17.5324 17.6609 17.6609 18.0670 18.0670 18.3470 18.3470 18.7723 18.7723 18.8881 18.8881 19.4939 19.4939 19.8358 19.8358 20.0038 20.0038 20.9753 20.9753 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 0.9965 0.9965 0.9828 0.9828 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 k = 0.0000-0.5774 0.0000 ( 12270 PWs) bands (ev): -75.6950 -75.6950 -75.6910 -75.6910 -75.6831 -75.6831 -75.6808 -75.6808 -75.6708 -75.6708 -75.6706 -75.6706 -75.5536 -75.5536 -75.5532 -75.5532 -41.4012 -41.4012 -41.3947 -41.3947 -41.3771 -41.3771 -41.3738 -41.3738 -41.3637 -41.3637 -41.3474 -41.3474 -41.2449 -41.2449 -41.2287 -41.2287 -39.7708 -39.7708 -39.7641 -39.7641 -39.7342 -39.7342 -39.7257 -39.7257 -39.7008 -39.7008 -39.6912 -39.6912 -39.5923 -39.5923 -39.5837 -39.5837 -39.5387 -39.5387 -39.5278 -39.5278 -39.5104 -39.5104 -39.5016 -39.5016 -39.4823 -39.4823 -39.4759 -39.4759 -39.3647 -39.3647 -39.3609 -39.3609 -25.7112 -25.7112 -25.5449 -25.5449 -6.7923 -6.7923 -6.6367 -6.6367 -5.4511 -5.4511 -5.3189 -5.3189 -5.2145 -5.2145 -5.1444 -5.1444 7.6632 7.6632 8.1221 8.1221 10.8832 10.8832 11.2925 11.2925 11.8607 11.8607 11.8903 11.8903 12.0725 12.0725 12.4462 12.4462 12.8788 12.8788 12.9351 12.9351 13.0208 13.0208 13.1512 13.1512 13.2405 13.2405 13.2505 13.2505 13.3717 13.3717 13.5759 13.5759 13.7399 13.7399 13.7773 13.7773 13.8561 13.8561 13.9896 13.9896 14.1032 14.1032 14.1613 14.1613 14.1717 14.1717 14.2220 14.2220 14.2774 14.2774 14.3407 14.3407 14.5605 14.5605 14.6434 14.6434 14.6983 14.6983 14.7306 14.7306 14.9963 14.9963 15.0509 15.0509 15.0737 15.0737 15.0843 15.0843 15.2406 15.2406 15.5461 15.5461 15.5604 15.5604 15.6348 15.6348 15.7610 15.7610 15.7771 15.7771 15.9356 15.9356 15.9603 15.9603 16.1227 16.1227 16.2198 16.2198 16.3419 16.3419 16.4706 16.4706 16.4932 16.4932 17.3787 17.3787 17.9588 17.9588 18.0127 18.0127 18.2142 18.2142 18.4552 18.4552 18.8282 18.8282 19.0774 19.0774 20.0788 20.0788 20.1249 20.1249 20.3212 20.3212 20.7897 20.7897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1821 ( 12232 PWs) bands (ev): -75.6942 -75.6942 -75.6904 -75.6904 -75.6826 -75.6826 -75.6805 -75.6805 -75.6709 -75.6709 -75.6705 -75.6705 -75.5530 -75.5530 -75.5530 -75.5530 -41.4003 -41.4003 -41.3958 -41.3958 -41.3792 -41.3792 -41.3720 -41.3720 -41.3648 -41.3648 -41.3449 -41.3449 -41.2448 -41.2448 -41.2289 -41.2289 -39.7735 -39.7735 -39.7616 -39.7616 -39.7368 -39.7368 -39.7230 -39.7230 -39.7037 -39.7037 -39.6871 -39.6871 -39.5919 -39.5919 -39.5833 -39.5833 -39.5377 -39.5377 -39.5285 -39.5285 -39.5118 -39.5118 -39.5014 -39.5014 -39.4835 -39.4835 -39.4750 -39.4750 -39.3643 -39.3643 -39.3607 -39.3607 -25.7102 -25.7102 -25.5460 -25.5460 -6.7776 -6.7776 -6.6426 -6.6426 -5.4204 -5.4204 -5.3131 -5.3131 -5.2211 -5.2211 -5.1884 -5.1884 7.6938 7.6938 8.1395 8.1395 10.6198 10.6198 11.3647 11.3647 11.8610 11.8610 11.9771 11.9771 12.2130 12.2130 12.4037 12.4037 12.9289 12.9289 12.9512 12.9512 13.1314 13.1314 13.1545 13.1545 13.1889 13.1889 13.2706 13.2706 13.4394 13.4394 13.5038 13.5038 13.7478 13.7478 13.8434 13.8434 13.8611 13.8611 13.9145 13.9145 13.9305 13.9305 14.0819 14.0819 14.1696 14.1696 14.1927 14.1927 14.2148 14.2148 14.4957 14.4957 14.5124 14.5124 14.6323 14.6323 14.6649 14.6649 14.7053 14.7053 14.7741 14.7741 15.0520 15.0520 15.0817 15.0817 15.3568 15.3568 15.3911 15.3911 15.4032 15.4032 15.5896 15.5896 15.6246 15.6246 15.6463 15.6463 15.8196 15.8196 15.8571 15.8571 15.9048 15.9048 16.2114 16.2114 16.2408 16.2408 16.3719 16.3719 16.5626 16.5626 17.2095 17.2095 17.3300 17.3300 17.8350 17.8350 17.9800 17.9800 18.3993 18.3993 18.6098 18.6098 18.6625 18.6625 18.7588 18.7588 19.9121 19.9121 20.1650 20.1650 20.3097 20.3097 20.4501 20.4501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.3641 ( 12220 PWs) bands (ev): -75.6933 -75.6933 -75.6906 -75.6906 -75.6818 -75.6818 -75.6809 -75.6809 -75.6712 -75.6712 -75.6705 -75.6705 -75.5534 -75.5534 -75.5524 -75.5524 -41.3982 -41.3982 -41.3981 -41.3981 -41.3804 -41.3804 -41.3716 -41.3716 -41.3652 -41.3652 -41.3430 -41.3430 -41.2449 -41.2449 -41.2290 -41.2290 -39.7754 -39.7754 -39.7601 -39.7601 -39.7385 -39.7385 -39.7216 -39.7216 -39.7051 -39.7051 -39.6844 -39.6844 -39.5915 -39.5915 -39.5828 -39.5828 -39.5364 -39.5364 -39.5296 -39.5296 -39.5130 -39.5130 -39.5013 -39.5013 -39.4846 -39.4846 -39.4744 -39.4744 -39.3642 -39.3642 -39.3605 -39.3605 -25.7092 -25.7092 -25.5470 -25.5470 -6.7612 -6.7612 -6.6503 -6.6503 -5.3687 -5.3687 -5.3059 -5.3059 -5.2579 -5.2579 -5.2248 -5.2248 7.7260 7.7260 8.1571 8.1571 10.4279 10.4279 11.5261 11.5261 11.7435 11.7435 11.8388 11.8388 12.3700 12.3700 12.6588 12.6588 12.7157 12.7157 13.0708 13.0708 13.1204 13.1204 13.2734 13.2734 13.3273 13.3273 13.3863 13.3863 13.4096 13.4096 13.4413 13.4413 13.6794 13.6794 13.7392 13.7392 13.8469 13.8469 13.8596 13.8596 13.8772 13.8772 14.0898 14.0898 14.1006 14.1006 14.1683 14.1683 14.2825 14.2825 14.3877 14.3877 14.4705 14.4705 14.6085 14.6085 14.6323 14.6323 14.6996 14.6996 14.8354 14.8354 14.8555 14.8555 15.2098 15.2098 15.2162 15.2162 15.4433 15.4433 15.6034 15.6034 15.6110 15.6110 15.6159 15.6159 15.6994 15.6994 15.7900 15.7900 15.8404 15.8404 15.9756 15.9756 15.9837 15.9837 16.0637 16.0637 16.7370 16.7370 17.2889 17.2889 17.3086 17.3086 17.3631 17.3631 17.7780 17.7780 17.8724 17.8724 18.0390 18.0390 18.4835 18.4835 18.8208 18.8208 19.2848 19.2848 19.6990 19.6990 19.9457 19.9457 19.9890 19.9890 20.2959 20.2959 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 0.9976 0.9976 0.9957 0.9957 0.3935 0.3935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 12287 PWs) bands (ev): -75.7007 -75.7007 -75.6957 -75.6957 -75.6774 -75.6774 -75.6756 -75.6756 -75.6713 -75.6713 -75.6711 -75.6711 -75.5539 -75.5539 -75.5534 -75.5534 -41.4061 -41.4061 -41.3990 -41.3990 -41.3825 -41.3825 -41.3809 -41.3809 -41.3597 -41.3597 -41.3351 -41.3351 -41.2523 -41.2523 -41.2197 -41.2197 -39.7800 -39.7800 -39.7739 -39.7739 -39.7445 -39.7445 -39.7128 -39.7128 -39.6922 -39.6922 -39.6882 -39.6882 -39.5992 -39.5992 -39.5874 -39.5874 -39.5510 -39.5510 -39.5191 -39.5191 -39.4995 -39.4995 -39.4932 -39.4932 -39.4826 -39.4826 -39.4712 -39.4712 -39.3667 -39.3667 -39.3590 -39.3590 -25.7116 -25.7116 -25.5453 -25.5453 -6.7922 -6.7922 -6.6319 -6.6319 -5.4520 -5.4520 -5.3122 -5.3122 -5.2081 -5.2081 -5.1421 -5.1421 6.9513 6.9513 8.8238 8.8238 10.5274 10.5274 11.2617 11.2617 11.4695 11.4695 11.6398 11.6398 12.2453 12.2453 12.4825 12.4825 12.6467 12.6467 13.0588 13.0588 13.0889 13.0889 13.0932 13.0932 13.1254 13.1254 13.2046 13.2046 13.4629 13.4629 13.5691 13.5691 13.6165 13.6165 13.7058 13.7058 13.7299 13.7299 14.1196 14.1196 14.1655 14.1655 14.1858 14.1858 14.2580 14.2580 14.4673 14.4673 14.5437 14.5437 14.5838 14.5838 14.6974 14.6974 14.8025 14.8025 14.8713 14.8713 14.9974 14.9974 15.1656 15.1656 15.1762 15.1762 15.1935 15.1935 15.2455 15.2455 15.4120 15.4120 15.4411 15.4411 15.5478 15.5478 15.7695 15.7695 15.8138 15.8138 15.8421 15.8421 16.0046 16.0046 16.1298 16.1298 16.2591 16.2591 16.3308 16.3308 16.3632 16.3632 16.4194 16.4194 16.5958 16.5958 16.9238 16.9238 17.5460 17.5460 17.8184 17.8184 17.9730 17.9730 18.0120 18.0120 18.3271 18.3271 18.9472 18.9472 19.1566 19.1566 20.6725 20.6725 20.7962 20.7962 21.3406 21.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 0.9804 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1821 ( 12275 PWs) bands (ev): -75.7006 -75.7006 -75.6961 -75.6961 -75.6768 -75.6768 -75.6757 -75.6757 -75.6715 -75.6715 -75.6706 -75.6706 -75.5536 -75.5536 -75.5533 -75.5533 -41.4052 -41.4052 -41.4000 -41.4000 -41.3837 -41.3837 -41.3795 -41.3795 -41.3616 -41.3616 -41.3329 -41.3329 -41.2522 -41.2522 -41.2202 -41.2202 -39.7817 -39.7817 -39.7722 -39.7722 -39.7467 -39.7467 -39.7105 -39.7105 -39.6939 -39.6939 -39.6861 -39.6861 -39.5990 -39.5990 -39.5869 -39.5869 -39.5496 -39.5496 -39.5208 -39.5208 -39.4999 -39.4999 -39.4936 -39.4936 -39.4838 -39.4838 -39.4702 -39.4702 -39.3664 -39.3664 -39.3590 -39.3590 -25.7106 -25.7106 -25.5463 -25.5463 -6.7769 -6.7769 -6.6386 -6.6386 -5.4206 -5.4206 -5.3075 -5.3075 -5.2133 -5.2133 -5.1871 -5.1871 7.0057 7.0057 8.8224 8.8224 10.0515 10.0515 11.4679 11.4679 11.7390 11.7390 11.7697 11.7697 12.2978 12.2978 12.5181 12.5181 12.6619 12.6619 12.6877 12.6877 13.0614 13.0614 13.1565 13.1565 13.2792 13.2792 13.4378 13.4378 13.4897 13.4897 13.5256 13.5256 13.7014 13.7014 13.7617 13.7617 13.8720 13.8720 13.9660 13.9660 13.9908 13.9908 14.1459 14.1459 14.1838 14.1838 14.3290 14.3290 14.4779 14.4779 14.5794 14.5794 14.7254 14.7254 14.7549 14.7549 14.8917 14.8917 15.0578 15.0578 15.0998 15.0998 15.1801 15.1801 15.1925 15.1925 15.2520 15.2520 15.4308 15.4308 15.5160 15.5160 15.5869 15.5869 15.6148 15.6148 15.7758 15.7758 15.9075 15.9075 15.9739 15.9739 16.0384 16.0384 16.1656 16.1656 16.2027 16.2027 16.3205 16.3205 16.4614 16.4614 16.9130 16.9130 17.3249 17.3249 17.7242 17.7242 17.8287 17.8287 17.9071 17.9071 18.1841 18.1841 18.1957 18.1957 18.9518 18.9518 19.1093 19.1093 20.4064 20.4064 20.5041 20.5041 21.2960 21.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.8060 0.8060 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 k = 0.1667 0.2887-0.3641 ( 12280 PWs) bands (ev): -75.7003 -75.7003 -75.6968 -75.6968 -75.6763 -75.6763 -75.6763 -75.6763 -75.6712 -75.6712 -75.6708 -75.6708 -75.5538 -75.5538 -75.5533 -75.5533 -41.4037 -41.4037 -41.4015 -41.4015 -41.3845 -41.3845 -41.3787 -41.3787 -41.3633 -41.3633 -41.3308 -41.3308 -41.2522 -41.2522 -41.2205 -41.2205 -39.7831 -39.7831 -39.7709 -39.7709 -39.7487 -39.7487 -39.7083 -39.7083 -39.6953 -39.6953 -39.6846 -39.6846 -39.5988 -39.5988 -39.5865 -39.5865 -39.5479 -39.5479 -39.5227 -39.5227 -39.5003 -39.5003 -39.4940 -39.4940 -39.4850 -39.4850 -39.4694 -39.4694 -39.3661 -39.3661 -39.3589 -39.3589 -25.7096 -25.7096 -25.5474 -25.5474 -6.7596 -6.7596 -6.6473 -6.6473 -5.3675 -5.3675 -5.3021 -5.3021 -5.2553 -5.2553 -5.2179 -5.2179 7.0651 7.0651 8.8210 8.8210 9.7517 9.7517 11.4691 11.4691 12.0158 12.0158 12.0457 12.0457 12.2134 12.2134 12.4426 12.4426 12.4495 12.4495 12.8540 12.8540 12.9804 12.9804 13.3220 13.3220 13.3357 13.3357 13.5342 13.5342 13.5827 13.5827 13.6822 13.6822 13.6869 13.6869 13.7893 13.7893 13.8502 13.8502 13.8925 13.8925 13.9659 13.9659 14.0162 14.0162 14.1489 14.1489 14.1914 14.1914 14.3334 14.3334 14.5763 14.5763 14.6283 14.6283 14.7438 14.7438 14.7752 14.7752 15.0099 15.0099 15.1130 15.1130 15.1771 15.1771 15.2185 15.2185 15.3395 15.3395 15.4465 15.4465 15.5170 15.5170 15.6945 15.6945 15.7236 15.7236 15.7715 15.7715 15.8550 15.8550 15.9128 15.9128 15.9680 15.9680 16.0989 16.0989 16.2096 16.2096 16.2527 16.2527 16.6264 16.6264 17.1220 17.1220 17.3616 17.3616 17.7129 17.7129 17.8607 17.8607 18.1455 18.1455 18.1613 18.1613 18.1700 18.1700 19.0188 19.0188 19.3167 19.3167 19.9940 19.9940 20.1888 20.1888 21.0428 21.0428 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 0.9986 0.9986 0.0465 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 12247 PWs) bands (ev): -75.6952 -75.6952 -75.6905 -75.6905 -75.6830 -75.6830 -75.6800 -75.6800 -75.6707 -75.6707 -75.6703 -75.6703 -75.5534 -75.5534 -75.5530 -75.5530 -41.4010 -41.4010 -41.3945 -41.3945 -41.3781 -41.3781 -41.3730 -41.3730 -41.3640 -41.3640 -41.3470 -41.3470 -41.2449 -41.2449 -41.2286 -41.2286 -39.7727 -39.7727 -39.7609 -39.7609 -39.7365 -39.7365 -39.7240 -39.7240 -39.7023 -39.7023 -39.6902 -39.6902 -39.5937 -39.5937 -39.5824 -39.5824 -39.5402 -39.5402 -39.5259 -39.5259 -39.5111 -39.5111 -39.4972 -39.4972 -39.4853 -39.4853 -39.4764 -39.4764 -39.3648 -39.3648 -39.3608 -39.3608 -25.7112 -25.7112 -25.5449 -25.5449 -6.7923 -6.7923 -6.6366 -6.6366 -5.4511 -5.4511 -5.3188 -5.3188 -5.2144 -5.2144 -5.1448 -5.1448 7.5497 7.5497 8.3056 8.3056 10.9325 10.9325 11.2339 11.2339 11.6478 11.6478 11.7453 11.7453 11.9642 11.9642 12.6439 12.6439 12.8088 12.8088 13.0875 13.0875 13.1142 13.1142 13.1869 13.1869 13.2493 13.2493 13.2878 13.2878 13.4579 13.4579 13.4853 13.4853 13.6532 13.6532 13.7439 13.7439 13.8055 13.8055 13.8996 13.8996 14.0828 14.0828 14.1557 14.1557 14.2879 14.2879 14.2947 14.2947 14.3438 14.3438 14.3947 14.3947 14.5146 14.5146 14.6462 14.6462 14.7322 14.7322 14.8645 14.8645 14.9518 14.9518 14.9777 14.9777 15.1033 15.1033 15.1737 15.1737 15.2559 15.2559 15.4309 15.4309 15.5918 15.5918 15.6145 15.6145 15.7903 15.7903 15.8703 15.8703 15.9514 15.9514 16.0557 16.0557 16.1360 16.1360 16.1619 16.1619 16.3327 16.3327 16.3667 16.3667 16.5545 16.5545 17.2904 17.2904 17.7617 17.7617 17.9514 17.9514 18.1278 18.1278 18.3865 18.3865 18.9405 18.9405 19.2269 19.2269 20.0908 20.0908 20.1081 20.1081 20.5114 20.5114 20.5234 20.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.5376 0.5376 0.0032 0.0032 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1821 ( 12254 PWs) bands (ev): -75.6945 -75.6945 -75.6908 -75.6908 -75.6827 -75.6827 -75.6805 -75.6805 -75.6711 -75.6711 -75.6707 -75.6707 -75.5534 -75.5534 -75.5530 -75.5530 -41.4002 -41.4002 -41.3955 -41.3955 -41.3800 -41.3800 -41.3714 -41.3714 -41.3655 -41.3655 -41.3447 -41.3447 -41.2449 -41.2449 -41.2289 -41.2289 -39.7749 -39.7749 -39.7588 -39.7588 -39.7388 -39.7388 -39.7219 -39.7219 -39.7051 -39.7051 -39.6865 -39.6865 -39.5933 -39.5933 -39.5822 -39.5822 -39.5393 -39.5393 -39.5269 -39.5269 -39.5117 -39.5117 -39.4976 -39.4976 -39.4865 -39.4865 -39.4757 -39.4757 -39.3645 -39.3645 -39.3607 -39.3607 -25.7102 -25.7102 -25.5460 -25.5460 -6.7776 -6.7776 -6.6426 -6.6426 -5.4203 -5.4203 -5.3131 -5.3131 -5.2206 -5.2206 -5.1891 -5.1891 7.5843 7.5843 8.3148 8.3148 10.6075 10.6075 11.2797 11.2797 11.6534 11.6534 12.0686 12.0686 12.0917 12.0917 12.5966 12.5966 12.8376 12.8376 12.9828 12.9828 13.0726 13.0726 13.1818 13.1818 13.3039 13.3039 13.3266 13.3266 13.4457 13.4457 13.5189 13.5189 13.7081 13.7081 13.7561 13.7561 13.8265 13.8265 13.8556 13.8556 13.9797 13.9797 14.0853 14.0853 14.1503 14.1503 14.2541 14.2541 14.3038 14.3038 14.4410 14.4410 14.4932 14.4932 14.5460 14.5460 14.7192 14.7192 14.8105 14.8105 14.9912 14.9912 15.0429 15.0429 15.0967 15.0967 15.2935 15.2935 15.3954 15.3954 15.4470 15.4470 15.5995 15.5995 15.6533 15.6533 15.6953 15.6953 15.8101 15.8101 15.8762 15.8762 15.9342 15.9342 16.1219 16.1219 16.2180 16.2180 16.2505 16.2505 16.5599 16.5599 16.9309 16.9309 17.3572 17.3572 17.8262 17.8262 18.0708 18.0708 18.3621 18.3621 18.5832 18.5832 18.7742 18.7742 18.9103 18.9103 19.7506 19.7506 19.9271 19.9271 20.2789 20.2789 20.7477 20.7477 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 0.9999 0.9999 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.3641 ( 12242 PWs) bands (ev): -75.6942 -75.6942 -75.6912 -75.6912 -75.6820 -75.6820 -75.6808 -75.6808 -75.6709 -75.6709 -75.6707 -75.6707 -75.5533 -75.5533 -75.5529 -75.5529 -41.3984 -41.3984 -41.3974 -41.3974 -41.3812 -41.3812 -41.3707 -41.3707 -41.3663 -41.3663 -41.3429 -41.3429 -41.2449 -41.2449 -41.2291 -41.2291 -39.7766 -39.7766 -39.7571 -39.7571 -39.7406 -39.7406 -39.7204 -39.7204 -39.7070 -39.7070 -39.6836 -39.6836 -39.5929 -39.5929 -39.5818 -39.5818 -39.5383 -39.5383 -39.5283 -39.5283 -39.5123 -39.5123 -39.4980 -39.4980 -39.4875 -39.4875 -39.4751 -39.4751 -39.3643 -39.3643 -39.3605 -39.3605 -25.7092 -25.7092 -25.5470 -25.5470 -6.7612 -6.7612 -6.6503 -6.6503 -5.3684 -5.3684 -5.3062 -5.3062 -5.2568 -5.2568 -5.2259 -5.2259 7.6208 7.6208 8.3241 8.3241 10.3915 10.3915 11.3239 11.3239 11.6346 11.6346 12.2496 12.2496 12.3786 12.3786 12.4878 12.4878 12.5777 12.5777 13.1059 13.1059 13.1589 13.1589 13.2111 13.2111 13.3655 13.3655 13.3758 13.3758 13.5149 13.5149 13.5282 13.5282 13.6843 13.6843 13.7146 13.7146 13.8070 13.8070 13.8200 13.8200 13.8814 13.8814 13.9127 13.9127 14.0729 14.0729 14.1837 14.1837 14.3976 14.3976 14.4401 14.4401 14.5097 14.5097 14.5344 14.5344 14.5782 14.5782 14.8240 14.8240 14.8510 14.8510 15.0302 15.0302 15.2036 15.2036 15.3444 15.3444 15.4814 15.4814 15.5537 15.5537 15.5938 15.5938 15.7034 15.7034 15.7418 15.7418 15.7802 15.7802 15.8351 15.8351 15.9396 15.9396 15.9862 15.9862 16.0727 16.0727 16.2982 16.2982 16.6243 16.6243 17.4032 17.4032 17.8258 17.8258 17.8700 17.8700 18.1300 18.1300 18.2036 18.2036 18.5219 18.5219 18.8906 18.8906 18.9778 18.9778 19.0883 19.0883 19.7053 19.7053 20.2353 20.2353 20.7799 20.7799 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 0.9998 0.9998 0.9948 0.9948 0.2508 0.2508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 12294 PWs) bands (ev): -75.6899 -75.6899 -75.6899 -75.6899 -75.6857 -75.6857 -75.6857 -75.6857 -75.6707 -75.6707 -75.6706 -75.6706 -75.5536 -75.5536 -75.5536 -75.5536 -41.3994 -41.3994 -41.3929 -41.3929 -41.3768 -41.3768 -41.3669 -41.3669 -41.3656 -41.3656 -41.3548 -41.3548 -41.2374 -41.2374 -41.2369 -41.2369 -39.7718 -39.7718 -39.7506 -39.7506 -39.7366 -39.7366 -39.7254 -39.7254 -39.7119 -39.7119 -39.6892 -39.6892 -39.5930 -39.5930 -39.5799 -39.5799 -39.5359 -39.5359 -39.5259 -39.5259 -39.5177 -39.5177 -39.4955 -39.4955 -39.4893 -39.4893 -39.4791 -39.4791 -39.3636 -39.3636 -39.3621 -39.3621 -25.7110 -25.7110 -25.5448 -25.5448 -6.7923 -6.7923 -6.6381 -6.6381 -5.4507 -5.4507 -5.3209 -5.3209 -5.2163 -5.2163 -5.1460 -5.1460 7.9732 7.9732 7.9986 7.9986 10.9832 10.9832 11.4347 11.4347 11.4365 11.4365 11.6954 11.6954 11.7200 11.7200 12.7645 12.7645 13.0004 13.0004 13.0081 13.0081 13.2792 13.2792 13.3333 13.3333 13.3623 13.3623 13.3896 13.3896 13.4072 13.4072 13.4537 13.4537 13.6302 13.6302 13.6393 13.6393 13.6522 13.6522 13.7752 13.7752 14.0803 14.0803 14.0903 14.0903 14.2606 14.2606 14.2962 14.2962 14.3953 14.3953 14.4448 14.4448 14.5237 14.5237 14.5380 14.5380 14.5752 14.5752 14.9127 14.9127 14.9842 14.9842 15.0615 15.0615 15.1736 15.1736 15.1909 15.1909 15.2346 15.2346 15.2406 15.2406 15.2782 15.2782 15.7889 15.7889 15.8456 15.8456 15.8814 15.8814 15.8877 15.8877 16.0026 16.0026 16.1604 16.1604 16.1926 16.1926 16.3338 16.3338 16.4478 16.4478 16.4516 16.4516 17.0354 17.0354 17.6948 17.6948 18.0586 18.0586 18.2752 18.2752 18.2818 18.2818 19.6397 19.6397 19.6399 19.6399 20.1842 20.1842 20.2174 20.2174 20.2391 20.2391 20.2503 20.2503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1821 ( 12261 PWs) bands (ev): -75.6889 -75.6889 -75.6889 -75.6889 -75.6855 -75.6855 -75.6855 -75.6855 -75.6712 -75.6712 -75.6706 -75.6706 -75.5533 -75.5533 -75.5533 -75.5533 -41.3985 -41.3985 -41.3940 -41.3940 -41.3784 -41.3784 -41.3686 -41.3686 -41.3635 -41.3635 -41.3525 -41.3525 -41.2374 -41.2374 -41.2369 -41.2369 -39.7739 -39.7739 -39.7484 -39.7484 -39.7356 -39.7356 -39.7275 -39.7275 -39.7135 -39.7135 -39.6855 -39.6855 -39.5924 -39.5924 -39.5798 -39.5798 -39.5353 -39.5353 -39.5268 -39.5268 -39.5176 -39.5176 -39.4960 -39.4960 -39.4903 -39.4903 -39.4785 -39.4785 -39.3634 -39.3634 -39.3618 -39.3618 -25.7100 -25.7100 -25.5459 -25.5459 -6.7778 -6.7778 -6.6439 -6.6439 -5.4201 -5.4201 -5.3149 -5.3149 -5.2225 -5.2225 -5.1905 -5.1905 7.9917 7.9917 8.0167 8.0167 11.0110 11.0110 11.1622 11.1622 11.1698 11.1698 12.0589 12.0589 12.0786 12.0786 12.8650 12.8650 12.9860 12.9860 13.0124 13.0124 13.1197 13.1197 13.1313 13.1313 13.2491 13.2491 13.3833 13.3833 13.4816 13.4816 13.5127 13.5127 13.6937 13.6937 13.7060 13.7060 13.7080 13.7080 13.8494 13.8494 13.9274 13.9274 13.9434 13.9434 14.1370 14.1370 14.3354 14.3354 14.3369 14.3369 14.3851 14.3851 14.4104 14.4104 14.4209 14.4209 14.8246 14.8246 14.8957 14.8957 14.9484 14.9484 15.0158 15.0158 15.1963 15.1963 15.2870 15.2870 15.3119 15.3119 15.4286 15.4286 15.4393 15.4393 15.7465 15.7465 15.8022 15.8022 15.8347 15.8347 15.8421 15.8421 15.9251 15.9251 15.9788 15.9788 16.0806 16.0806 16.2128 16.2128 16.5731 16.5731 17.0669 17.0669 17.0789 17.0789 17.8650 17.8650 18.3736 18.3736 18.3737 18.3737 18.4050 18.4050 19.3046 19.3046 19.3097 19.3097 19.6151 19.6151 19.6395 19.6395 20.7042 20.7042 20.7147 20.7147 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 0.9999 0.9999 0.9970 0.9970 0.1577 0.1577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3641 ( 12216 PWs) bands (ev): -75.6882 -75.6882 -75.6882 -75.6882 -75.6859 -75.6859 -75.6859 -75.6859 -75.6705 -75.6705 -75.6694 -75.6694 -75.5528 -75.5528 -75.5528 -75.5528 -41.3965 -41.3965 -41.3957 -41.3957 -41.3798 -41.3798 -41.3700 -41.3700 -41.3618 -41.3618 -41.3507 -41.3507 -41.2374 -41.2374 -41.2370 -41.2370 -39.7756 -39.7756 -39.7464 -39.7464 -39.7324 -39.7324 -39.7318 -39.7318 -39.7143 -39.7143 -39.6826 -39.6826 -39.5918 -39.5918 -39.5797 -39.5797 -39.5346 -39.5346 -39.5280 -39.5280 -39.5176 -39.5176 -39.4964 -39.4964 -39.4912 -39.4912 -39.4780 -39.4780 -39.3631 -39.3631 -39.3615 -39.3615 -25.7091 -25.7091 -25.5469 -25.5469 -6.7617 -6.7617 -6.6513 -6.6513 -5.3683 -5.3683 -5.3079 -5.3079 -5.2562 -5.2562 -5.2297 -5.2297 8.0109 8.0109 8.0353 8.0353 11.0084 11.0084 11.0243 11.0243 11.0450 11.0450 12.5178 12.5178 12.5214 12.5214 12.5235 12.5235 12.5695 12.5695 12.9893 12.9893 13.2046 13.2046 13.3910 13.3910 13.3991 13.3991 13.4057 13.4057 13.5195 13.5195 13.5300 13.5300 13.5377 13.5377 13.5613 13.5613 13.7423 13.7423 13.7798 13.7798 13.8110 13.8110 13.8900 13.8900 13.9165 13.9165 14.2694 14.2694 14.3905 14.3905 14.4551 14.4551 14.5684 14.5684 14.5847 14.5847 14.5999 14.5999 14.6266 14.6266 14.9243 14.9243 15.1789 15.1789 15.1926 15.1926 15.3062 15.3062 15.4549 15.4549 15.6173 15.6173 15.6224 15.6224 15.6832 15.6832 15.6965 15.6965 15.7568 15.7568 15.8577 15.8577 15.9076 15.9076 15.9888 15.9888 16.0298 16.0298 16.0917 16.0917 16.2261 16.2261 17.9072 17.9072 17.9099 17.9099 18.2777 18.2777 18.2977 18.2977 18.4483 18.4483 18.4579 18.4579 18.5105 18.5105 18.5168 18.5168 19.4295 19.4295 19.4581 19.4581 20.9989 20.9989 21.0041 21.0041 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 0.9938 0.9938 0.8868 0.8868 0.0762 0.0762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.0578 ev ! total energy = -2428.09254115 Ry Harris-Foulkes estimate = -2428.09254115 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1409.56900281 Ry hartree contribution = 793.89462244 Ry xc contribution = -273.57575082 Ry ewald contribution = -1538.84180601 Ry smearing contrib. (-TS) = -0.00060394 Ry convergence has been achieved in 15 iterations Writing output data file YCo4B.save init_run : 8.08s CPU 8.23s WALL ( 1 calls) electrons : 344.01s CPU 346.28s WALL ( 1 calls) Called by init_run: wfcinit : 7.76s CPU 7.85s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 299.83s CPU 301.78s WALL ( 15 calls) sum_band : 42.00s CPU 42.29s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.11s CPU 0.10s WALL ( 16 calls) newd : 1.99s CPU 2.02s WALL ( 16 calls) mix_rho : 0.11s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.81s WALL ( 651 calls) cegterg : 287.55s CPU 289.32s WALL ( 315 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.13s WALL ( 315 calls) addusdens : 0.69s CPU 0.70s WALL ( 15 calls) Called by *egterg: h_psi : 181.16s CPU 182.21s WALL ( 1034 calls) s_psi : 13.16s CPU 13.10s WALL ( 1034 calls) g_psi : 0.35s CPU 0.38s WALL ( 698 calls) cdiaghg : 55.97s CPU 56.66s WALL ( 1013 calls) cegterg:over : 14.66s CPU 14.65s WALL ( 698 calls) cegterg:upda : 11.11s CPU 11.12s WALL ( 698 calls) cegterg:last : 5.60s CPU 5.55s WALL ( 315 calls) cdiaghg:chol : 3.76s CPU 3.76s WALL ( 1013 calls) cdiaghg:inve : 2.90s CPU 2.89s WALL ( 1013 calls) cdiaghg:para : 5.15s CPU 5.27s WALL ( 2026 calls) Called by h_psi: h_psi:vloc : 144.42s CPU 145.52s WALL ( 1034 calls) h_psi:vnl : 35.54s CPU 35.53s WALL ( 1034 calls) add_vuspsi : 18.85s CPU 18.87s WALL ( 1034 calls) General routines calbec : 23.51s CPU 23.51s WALL ( 1349 calls) fft : 0.22s CPU 0.20s WALL ( 480 calls) ffts : 0.04s CPU 0.05s WALL ( 124 calls) fftw : 165.40s CPU 166.25s WALL ( 710124 calls) interpolate : 0.10s CPU 0.11s WALL ( 124 calls) Parallel routines fft_scatter : 44.93s CPU 45.13s WALL ( 710728 calls) PWSCF : 6m 0.69s CPU 6m 5.86s WALL This run was terminated on: 14:24:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=