Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:46 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 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 39 33 9 3969 3051 457 Max 40 34 11 3990 3076 466 Sum 1417 1201 349 143105 110249 16501 bravais-lattice index = 14 lattice parameter (alat) = 9.3579 a.u. unit-cell volume = 2310.2206 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 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)= 9.357923 celldm(2)= 1.000000 celldm(3)= 3.255250 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 3.255250 ) 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 0.307196 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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 ) ( 1.6276252 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1023987), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1023987), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1023987), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1023987), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1023987), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1023987), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1023987), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1023987), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1023987), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1023987), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 143105 G-vectors FFT dimensions: ( 45, 45, 150) Smooth grid: 110249 G-vectors FFT dimensions: ( 45, 45, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.27 Mb ( 774, 192) NL pseudopotentials 3.97 Mb ( 387, 672) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.03 Mb ( 3990) G-vector shells 0.01 Mb ( 1898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.07 Mb ( 774, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 3.94 Mb ( 672, 2, 192) Arrays for rho mixing 1.24 Mb ( 10125, 8) Initial potential from superposition of free atoms starting charge 159.97411, renormalised to 160.00000 Starting wfc are 432 randomized atomic wfcs total cpu time spent up to now is 22.0 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 51.2 secs total energy = -1057.54687923 Ry Harris-Foulkes estimate = -1058.84100013 Ry estimated scf accuracy < 1.74553297 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 4.8 total cpu time spent up to now is 105.3 secs total energy = -1054.70008455 Ry Harris-Foulkes estimate = -1061.21642680 Ry estimated scf accuracy < 34.96314244 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.8 total cpu time spent up to now is 163.9 secs total energy = -1055.95668714 Ry Harris-Foulkes estimate = -1060.43983148 Ry estimated scf accuracy < 83.44278764 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 218.4 secs total energy = -1057.39650864 Ry Harris-Foulkes estimate = -1059.29300821 Ry estimated scf accuracy < 35.95591973 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 4.3 total cpu time spent up to now is 261.3 secs total energy = -1057.96070771 Ry Harris-Foulkes estimate = -1058.91487413 Ry estimated scf accuracy < 13.31193356 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.4 total cpu time spent up to now is 286.7 secs total energy = -1058.29855428 Ry Harris-Foulkes estimate = -1058.32744729 Ry estimated scf accuracy < 0.40159751 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 7.4 total cpu time spent up to now is 329.1 secs total energy = -1058.37918612 Ry Harris-Foulkes estimate = -1058.39688628 Ry estimated scf accuracy < 0.36826925 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 1.1 total cpu time spent up to now is 351.3 secs total energy = -1058.38120199 Ry Harris-Foulkes estimate = -1058.38914150 Ry estimated scf accuracy < 0.11019535 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 3.0 total cpu time spent up to now is 376.7 secs total energy = -1058.38353925 Ry Harris-Foulkes estimate = -1058.38607643 Ry estimated scf accuracy < 0.03085622 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 7.8 total cpu time spent up to now is 420.0 secs total energy = -1058.39102680 Ry Harris-Foulkes estimate = -1058.39141393 Ry estimated scf accuracy < 0.01290072 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-06, avg # of iterations = 3.8 total cpu time spent up to now is 448.8 secs total energy = -1058.39196756 Ry Harris-Foulkes estimate = -1058.39207351 Ry estimated scf accuracy < 0.00257853 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 6.8 total cpu time spent up to now is 497.0 secs total energy = -1058.39273542 Ry Harris-Foulkes estimate = -1058.39276001 Ry estimated scf accuracy < 0.00030260 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 3.1 total cpu time spent up to now is 528.8 secs total energy = -1058.39279226 Ry Harris-Foulkes estimate = -1058.39280782 Ry estimated scf accuracy < 0.00016214 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 1.5 total cpu time spent up to now is 553.8 secs total energy = -1058.39279726 Ry Harris-Foulkes estimate = -1058.39280156 Ry estimated scf accuracy < 0.00004790 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 4.8 total cpu time spent up to now is 591.2 secs total energy = -1058.39280830 Ry Harris-Foulkes estimate = -1058.39281090 Ry estimated scf accuracy < 0.00007132 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 613.4 secs total energy = -1058.39280503 Ry Harris-Foulkes estimate = -1058.39280975 Ry estimated scf accuracy < 0.00003903 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 636.2 secs total energy = -1058.39280564 Ry Harris-Foulkes estimate = -1058.39280685 Ry estimated scf accuracy < 0.00001166 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-09, avg # of iterations = 3.4 total cpu time spent up to now is 662.6 secs total energy = -1058.39280579 Ry Harris-Foulkes estimate = -1058.39280648 Ry estimated scf accuracy < 0.00000368 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 5.5 total cpu time spent up to now is 716.7 secs total energy = -1058.39280689 Ry Harris-Foulkes estimate = -1058.39280835 Ry estimated scf accuracy < 0.00001111 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 2.4 total cpu time spent up to now is 741.8 secs total energy = -1058.39280733 Ry Harris-Foulkes estimate = -1058.39280739 Ry estimated scf accuracy < 0.00000131 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-10, avg # of iterations = 3.4 total cpu time spent up to now is 767.9 secs total energy = -1058.39280738 Ry Harris-Foulkes estimate = -1058.39280743 Ry estimated scf accuracy < 0.00000075 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 4.7 total cpu time spent up to now is 796.9 secs total energy = -1058.39280745 Ry Harris-Foulkes estimate = -1058.39280746 Ry estimated scf accuracy < 0.00000017 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 5.4 total cpu time spent up to now is 848.7 secs total energy = -1058.39280758 Ry Harris-Foulkes estimate = -1058.39280759 Ry estimated scf accuracy < 0.00000033 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 871.7 secs total energy = -1058.39280755 Ry Harris-Foulkes estimate = -1058.39280758 Ry estimated scf accuracy < 0.00000025 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.2 total cpu time spent up to now is 894.3 secs total energy = -1058.39280756 Ry Harris-Foulkes estimate = -1058.39280756 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 5.5 total cpu time spent up to now is 929.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13761 PWs) bands (ev): 4.1542 4.1542 4.8447 4.8447 4.8447 4.8447 6.2600 6.2600 6.8775 6.8775 7.6809 7.6809 7.6887 7.6887 7.6972 7.6972 7.9912 7.9912 8.0933 8.0933 8.1078 8.1078 8.1092 8.1092 8.1202 8.1202 8.1376 8.1376 8.1497 8.1497 8.1656 8.1656 8.1806 8.1806 8.2025 8.2025 8.3799 8.3799 8.4215 8.4215 8.5585 8.5585 8.6413 8.6413 9.0451 9.0451 9.1231 9.1231 9.1385 9.1385 9.1492 9.1492 9.2212 9.2212 9.2249 9.2249 9.2475 9.2475 9.2479 9.2479 9.4056 9.4056 9.4066 9.4066 9.4485 9.4485 9.4618 9.4618 9.4937 9.4937 9.5012 9.5012 9.5056 9.5056 9.5081 9.5081 9.6396 9.6396 9.7258 9.7258 9.7275 9.7275 9.7507 9.7507 9.7649 9.7649 9.9115 9.9115 9.9239 9.9239 10.1110 10.1110 10.1457 10.1457 10.1541 10.1541 10.2703 10.2703 10.2828 10.2828 10.3045 10.3045 10.3741 10.3741 10.3781 10.3781 10.3815 10.3815 10.5504 10.5504 10.6185 10.6185 10.6272 10.6272 10.6468 10.6468 10.6566 10.6566 10.8906 10.8906 10.9186 10.9186 10.9509 10.9509 11.2144 11.2144 11.2469 11.2469 11.2946 11.2946 11.3024 11.3024 11.3626 11.3626 11.3834 11.3834 11.3980 11.3980 11.4056 11.4056 11.4063 11.4063 11.4133 11.4133 11.4147 11.4147 11.4500 11.4500 11.4539 11.4539 11.4658 11.4658 11.4701 11.4701 11.4910 11.4910 11.4953 11.4953 11.4968 11.4968 11.5152 11.5152 11.5179 11.5179 11.5179 11.5179 11.5388 11.5388 11.6579 11.6579 11.7127 11.7127 11.7625 11.7625 11.8280 11.8280 12.0042 12.0042 12.0202 12.0202 12.1375 12.1375 12.1377 12.1377 12.1738 12.1738 12.2149 12.2149 12.6097 12.6097 12.6116 12.6116 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 0.9999 0.9999 0.9998 0.9998 0.9996 0.9996 0.9994 0.9994 0.9973 0.9973 0.9963 0.9963 0.9959 0.9959 0.9841 0.9841 0.9807 0.9807 0.9807 0.9807 0.9159 0.9159 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1024 ( 13838 PWs) bands (ev): 4.2342 4.2342 4.4694 4.4694 5.3328 5.3328 5.8813 5.8813 7.2001 7.2001 7.5505 7.5505 7.6971 7.6971 7.7021 7.7021 8.0339 8.0339 8.1006 8.1006 8.1137 8.1137 8.1155 8.1155 8.1306 8.1306 8.1400 8.1400 8.1581 8.1581 8.1713 8.1713 8.1740 8.1740 8.1927 8.1927 8.2027 8.2027 8.3550 8.3550 8.6781 8.6781 8.8486 8.8486 8.9346 8.9346 9.0503 9.0503 9.1398 9.1398 9.1537 9.1537 9.1705 9.1705 9.1792 9.1792 9.3125 9.3125 9.3178 9.3178 9.3927 9.3927 9.4026 9.4026 9.4214 9.4214 9.4233 9.4233 9.4570 9.4570 9.4624 9.4624 9.5795 9.5795 9.5822 9.5822 9.6602 9.6602 9.6605 9.6605 9.6929 9.6929 9.8302 9.8302 9.8430 9.8430 9.8883 9.8883 9.9031 9.9031 9.9164 9.9164 10.1652 10.1652 10.1740 10.1740 10.2448 10.2448 10.2506 10.2506 10.2638 10.2638 10.3950 10.3950 10.3989 10.3989 10.4273 10.4273 10.4721 10.4721 10.4799 10.4799 10.7766 10.7766 10.7942 10.7942 10.8131 10.8131 10.8851 10.8851 10.8969 10.8969 11.0172 11.0172 11.1788 11.1788 11.2243 11.2243 11.2458 11.2458 11.3058 11.3058 11.3093 11.3093 11.3450 11.3450 11.3621 11.3621 11.3862 11.3862 11.4005 11.4005 11.4118 11.4118 11.4240 11.4240 11.4414 11.4414 11.4669 11.4669 11.4730 11.4730 11.4872 11.4872 11.4875 11.4875 11.4974 11.4974 11.5005 11.5005 11.5274 11.5274 11.5593 11.5593 11.5723 11.5723 11.5778 11.5778 11.6411 11.6411 11.6730 11.6730 11.8118 11.8118 11.8286 11.8286 11.9488 11.9488 11.9992 11.9992 12.2516 12.2516 12.2770 12.2770 12.2975 12.2975 12.3256 12.3256 12.4452 12.4452 12.4739 12.4739 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 0.9999 0.9999 0.9995 0.9995 0.9993 0.9993 0.9979 0.9979 0.9979 0.9979 0.9957 0.9957 0.9945 0.9945 0.9619 0.9619 0.7081 0.7081 0.4821 0.4821 0.3835 0.3835 0.0059 0.0059 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 k = 0.0000 0.1443-0.0000 ( 13828 PWs) bands (ev): 4.3122 4.3122 4.9884 4.9884 4.9889 4.9889 6.3471 6.3471 6.9802 6.9802 7.7357 7.7357 7.7390 7.7390 7.7481 7.7481 7.8742 7.8742 7.9766 7.9766 8.0159 8.0159 8.0746 8.0746 8.1185 8.1185 8.1416 8.1416 8.1712 8.1712 8.2065 8.2065 8.2141 8.2141 8.3742 8.3742 8.4619 8.4619 8.5326 8.5326 8.6456 8.6456 8.6474 8.6474 9.0074 9.0074 9.0486 9.0486 9.1398 9.1398 9.1468 9.1468 9.2184 9.2184 9.2380 9.2380 9.2491 9.2491 9.2814 9.2814 9.4196 9.4196 9.4371 9.4371 9.4747 9.4747 9.5007 9.5007 9.5031 9.5031 9.5080 9.5080 9.5295 9.5295 9.5327 9.5327 9.6237 9.6237 9.7054 9.7054 9.7438 9.7438 9.7525 9.7525 9.7655 9.7655 9.9128 9.9128 9.9740 9.9740 10.0039 10.0039 10.0355 10.0355 10.0712 10.0712 10.2206 10.2206 10.2971 10.2971 10.3015 10.3015 10.3505 10.3505 10.3693 10.3693 10.4116 10.4116 10.4563 10.4563 10.5411 10.5411 10.5428 10.5428 10.5510 10.5510 10.5966 10.5966 10.6835 10.6835 10.7776 10.7776 10.8357 10.8357 11.1311 11.1311 11.1418 11.1418 11.1801 11.1801 11.2172 11.2172 11.2197 11.2197 11.2567 11.2567 11.2831 11.2831 11.3109 11.3109 11.3210 11.3210 11.3499 11.3499 11.3520 11.3520 11.3698 11.3698 11.4374 11.4374 11.4418 11.4418 11.4454 11.4454 11.4914 11.4914 11.5177 11.5177 11.5489 11.5489 11.5656 11.5656 11.6270 11.6270 11.6306 11.6306 11.6647 11.6647 11.6829 11.6829 11.7046 11.7046 11.7422 11.7422 11.7691 11.7691 11.9511 11.9511 12.0890 12.0890 12.1076 12.1076 12.1530 12.1530 12.1955 12.1955 12.2590 12.2590 12.3967 12.3967 12.4299 12.4299 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9972 0.9972 0.9810 0.9810 0.8388 0.8388 0.6028 0.6028 0.0164 0.0164 0.0127 0.0127 0.0010 0.0010 0.0003 0.0003 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 k = 0.0000 0.1443 0.1024 ( 13841 PWs) bands (ev): 4.3907 4.3907 4.6214 4.6214 5.4639 5.4639 5.9925 5.9925 7.2762 7.2762 7.6080 7.6080 7.7495 7.7495 7.7546 7.7546 7.8932 7.8932 7.9476 7.9476 8.0418 8.0418 8.0546 8.0546 8.0843 8.0843 8.1158 8.1158 8.2063 8.2063 8.2573 8.2573 8.2968 8.2968 8.3109 8.3109 8.3542 8.3542 8.4399 8.4399 8.7301 8.7301 8.8465 8.8465 8.9336 8.9336 8.9980 8.9980 9.1352 9.1352 9.1556 9.1556 9.1649 9.1649 9.1918 9.1918 9.3271 9.3271 9.3495 9.3495 9.4143 9.4143 9.4338 9.4338 9.4402 9.4402 9.4569 9.4569 9.4608 9.4608 9.4978 9.4978 9.5702 9.5702 9.6058 9.6058 9.6310 9.6310 9.6818 9.6818 9.6938 9.6938 9.8067 9.8067 9.8179 9.8179 9.8372 9.8372 9.8822 9.8822 9.9311 9.9311 10.1339 10.1339 10.1417 10.1417 10.1729 10.1729 10.2665 10.2665 10.2895 10.2895 10.3119 10.3119 10.3366 10.3366 10.3894 10.3894 10.4042 10.4042 10.4491 10.4491 10.6381 10.6381 10.6931 10.6931 10.7094 10.7094 10.7302 10.7302 10.7747 10.7747 10.8667 10.8667 11.1148 11.1148 11.1604 11.1604 11.1677 11.1677 11.2147 11.2147 11.2303 11.2303 11.2365 11.2365 11.2630 11.2630 11.2810 11.2810 11.3168 11.3168 11.3393 11.3393 11.3552 11.3552 11.3729 11.3729 11.4221 11.4221 11.4498 11.4498 11.4724 11.4724 11.5008 11.5008 11.5139 11.5139 11.5558 11.5558 11.5806 11.5806 11.5894 11.5894 11.6234 11.6234 11.6632 11.6632 11.6790 11.6790 11.7768 11.7768 11.8112 11.8112 11.8742 11.8742 11.8850 11.8850 11.8977 11.8977 12.0605 12.0605 12.1721 12.1721 12.1952 12.1952 12.2696 12.2696 12.3394 12.3394 12.4530 12.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.9944 0.9944 0.9856 0.9856 0.7577 0.7577 0.3361 0.3361 0.2094 0.2094 0.0213 0.0213 0.0012 0.0012 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 k = 0.0000 0.2887-0.0000 ( 13828 PWs) bands (ev): 4.7672 4.7672 5.3979 5.3979 5.4010 5.4010 6.5844 6.5844 7.2326 7.2326 7.5482 7.5482 7.7541 7.7541 7.7793 7.7793 7.8104 7.8104 7.9292 7.9292 7.9673 7.9673 8.0390 8.0390 8.1584 8.1584 8.1767 8.1767 8.2942 8.2942 8.3426 8.3426 8.3592 8.3592 8.5239 8.5239 8.6243 8.6243 8.6274 8.6274 8.7046 8.7046 8.7565 8.7565 8.7946 8.7946 9.0647 9.0647 9.1768 9.1768 9.1861 9.1861 9.2156 9.2156 9.2785 9.2785 9.2930 9.2930 9.3662 9.3662 9.3785 9.3785 9.4698 9.4698 9.4767 9.4767 9.5156 9.5156 9.5265 9.5265 9.5838 9.5838 9.6086 9.6086 9.6502 9.6502 9.6629 9.6629 9.6842 9.6842 9.7258 9.7258 9.7317 9.7317 9.7750 9.7750 9.7864 9.7864 9.8422 9.8422 9.8501 9.8501 9.9183 9.9183 9.9774 9.9774 9.9857 9.9857 10.1138 10.1138 10.1741 10.1741 10.1916 10.1916 10.2316 10.2316 10.2458 10.2458 10.2812 10.2812 10.3462 10.3462 10.3852 10.3852 10.4007 10.4007 10.4542 10.4542 10.5122 10.5122 10.5628 10.5628 10.6125 10.6125 10.8101 10.8101 10.8337 10.8337 10.9566 10.9566 10.9576 10.9576 11.0251 11.0251 11.0724 11.0724 11.0897 11.0897 11.1355 11.1355 11.1923 11.1923 11.2294 11.2294 11.2461 11.2461 11.2884 11.2884 11.3745 11.3745 11.4356 11.4356 11.4579 11.4579 11.4801 11.4801 11.5484 11.5484 11.5590 11.5590 11.5766 11.5766 11.6119 11.6119 11.6389 11.6389 11.7264 11.7264 11.8149 11.8149 11.8379 11.8379 11.8789 11.8789 11.9160 11.9160 11.9784 11.9784 11.9968 11.9968 12.0192 12.0192 12.0677 12.0677 12.0935 12.0935 12.2004 12.2004 12.2605 12.2605 12.4664 12.4664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9988 0.9988 0.8438 0.8438 0.7119 0.7119 0.4035 0.4035 0.0481 0.0481 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1024 ( 13807 PWs) bands (ev): 4.8412 4.8412 5.0578 5.0578 5.8338 5.8338 6.2994 6.2994 7.4226 7.4226 7.5508 7.5508 7.7516 7.7516 7.7595 7.7595 7.7879 7.7879 7.8882 7.8882 7.9929 7.9929 8.0778 8.0778 8.0937 8.0937 8.1905 8.1905 8.2664 8.2664 8.3316 8.3316 8.4574 8.4574 8.4970 8.4970 8.5200 8.5200 8.6520 8.6520 8.7105 8.7105 8.7799 8.7799 8.8749 8.8749 9.0063 9.0063 9.1865 9.1865 9.2009 9.2009 9.2078 9.2078 9.2518 9.2518 9.3040 9.3040 9.3434 9.3434 9.4201 9.4201 9.4621 9.4621 9.4871 9.4871 9.5049 9.5049 9.5175 9.5175 9.5530 9.5530 9.5630 9.5630 9.6078 9.6078 9.6683 9.6683 9.6880 9.6880 9.7133 9.7133 9.7236 9.7236 9.8067 9.8067 9.8412 9.8412 9.8657 9.8657 9.8956 9.8956 9.9638 9.9638 10.0125 10.0125 10.0286 10.0286 10.0636 10.0636 10.1243 10.1243 10.1327 10.1327 10.1770 10.1770 10.1904 10.1904 10.3059 10.3059 10.3542 10.3542 10.4053 10.4053 10.4152 10.4152 10.4545 10.4545 10.5118 10.5118 10.5729 10.5729 10.6255 10.6255 10.8411 10.8411 10.8743 10.8743 10.8972 10.8972 10.9547 10.9547 11.0245 11.0245 11.0598 11.0598 11.1241 11.1241 11.1746 11.1746 11.2035 11.2035 11.2626 11.2626 11.2836 11.2836 11.3308 11.3308 11.3681 11.3681 11.3888 11.3888 11.4032 11.4032 11.4391 11.4391 11.5052 11.5052 11.5434 11.5434 11.6076 11.6076 11.6379 11.6379 11.6821 11.6821 11.7009 11.7009 11.7594 11.7594 11.8038 11.8038 11.8693 11.8693 11.9232 11.9232 11.9565 11.9565 12.0101 12.0101 12.0662 12.0662 12.0694 12.0694 12.0891 12.0891 12.1829 12.1829 12.2954 12.2954 12.4287 12.4287 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 0.9999 0.9999 0.9923 0.9923 0.8863 0.8863 0.0651 0.0651 0.0074 0.0074 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 13800 PWs) bands (ev): 5.4552 5.4552 5.9906 5.9906 6.0084 6.0084 6.8571 6.8571 7.2685 7.2685 7.2832 7.2832 7.3524 7.3524 7.5833 7.5833 7.8409 7.8409 7.9561 7.9561 8.1030 8.1030 8.1381 8.1381 8.2449 8.2449 8.2524 8.2524 8.3050 8.3050 8.4185 8.4185 8.5217 8.5217 8.5435 8.5435 8.6230 8.6230 8.6256 8.6256 8.8077 8.8077 8.8732 8.8732 9.0711 9.0711 9.0814 9.0814 9.0954 9.0954 9.2227 9.2227 9.3163 9.3163 9.3485 9.3485 9.3630 9.3630 9.3749 9.3749 9.4134 9.4134 9.4442 9.4442 9.4732 9.4732 9.4975 9.4975 9.5299 9.5299 9.6475 9.6475 9.6635 9.6635 9.6692 9.6692 9.6912 9.6912 9.7119 9.7119 9.7303 9.7303 9.7376 9.7376 9.7416 9.7416 9.7515 9.7515 9.7645 9.7645 9.7837 9.7837 9.7969 9.7969 9.8201 9.8201 9.8245 9.8245 9.8682 9.8682 9.8763 9.8763 9.9227 9.9227 9.9775 9.9775 10.0416 10.0416 10.0646 10.0646 10.1036 10.1036 10.1548 10.1548 10.3048 10.3048 10.3134 10.3134 10.3336 10.3336 10.3854 10.3854 10.3992 10.3992 10.4186 10.4186 10.4741 10.4741 10.4781 10.4781 10.6921 10.6921 10.9004 10.9004 10.9294 10.9294 11.0095 11.0095 11.0567 11.0567 11.1386 11.1386 11.1781 11.1781 11.2373 11.2373 11.3051 11.3051 11.4229 11.4229 11.4651 11.4651 11.5059 11.5059 11.5148 11.5148 11.5524 11.5524 11.5606 11.5606 11.5952 11.5952 11.6543 11.6543 11.7093 11.7093 11.7373 11.7373 11.8139 11.8139 11.8302 11.8302 11.8487 11.8487 11.9276 11.9276 12.0608 12.0608 12.1386 12.1386 12.1683 12.1683 12.2324 12.2324 12.2644 12.2644 12.3325 12.3325 12.4482 12.4482 12.4641 12.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9919 0.9919 0.9846 0.9846 0.8002 0.8002 0.6875 0.6875 0.1470 0.1470 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.1024 ( 13779 PWs) bands (ev): 5.5205 5.5205 5.7092 5.7092 6.3496 6.3496 6.6870 6.6870 7.2575 7.2575 7.3189 7.3189 7.3976 7.3976 7.5117 7.5117 7.9144 7.9144 7.9816 7.9816 8.0948 8.0948 8.1802 8.1802 8.1891 8.1891 8.2588 8.2588 8.2732 8.2732 8.3257 8.3257 8.4923 8.4923 8.5880 8.5880 8.6584 8.6584 8.7297 8.7297 8.7671 8.7671 8.9351 8.9351 8.9684 8.9684 9.0128 9.0128 9.1720 9.1720 9.2300 9.2300 9.2972 9.2972 9.3436 9.3436 9.3534 9.3534 9.3992 9.3992 9.4444 9.4444 9.4570 9.4570 9.4994 9.4994 9.5307 9.5307 9.5475 9.5475 9.5600 9.5600 9.5812 9.5812 9.6193 9.6193 9.6733 9.6733 9.6883 9.6883 9.7277 9.7277 9.7389 9.7389 9.7550 9.7550 9.7723 9.7723 9.7863 9.7863 9.8028 9.8028 9.8295 9.8295 9.8377 9.8377 9.8445 9.8445 9.8788 9.8788 9.9082 9.9082 9.9392 9.9392 10.0086 10.0086 10.0240 10.0240 10.0675 10.0675 10.1128 10.1128 10.1634 10.1634 10.2550 10.2550 10.2804 10.2804 10.3074 10.3074 10.3795 10.3795 10.4073 10.4073 10.4221 10.4221 10.4391 10.4391 10.5553 10.5553 10.7072 10.7072 10.7382 10.7382 10.8586 10.8586 11.1021 11.1021 11.1755 11.1755 11.1995 11.1995 11.2358 11.2358 11.2672 11.2672 11.3166 11.3166 11.3897 11.3897 11.4101 11.4101 11.4295 11.4295 11.4668 11.4668 11.5477 11.5477 11.5845 11.5845 11.6157 11.6157 11.6359 11.6359 11.6596 11.6596 11.6955 11.6955 11.8615 11.8615 11.8691 11.8691 11.9117 11.9117 11.9251 11.9251 12.0568 12.0568 12.1179 12.1179 12.1857 12.1857 12.2377 12.2377 12.2782 12.2782 12.3027 12.3027 12.3775 12.3775 12.3898 12.3898 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 0.9995 0.9995 0.8506 0.8506 0.2754 0.2754 0.0369 0.0369 0.0086 0.0086 0.0015 0.0015 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 13776 PWs) bands (ev): 6.1211 6.1211 6.2846 6.2846 6.5191 6.5191 6.8224 6.8224 6.8949 6.8949 6.9504 6.9504 7.3375 7.3375 7.3426 7.3426 7.9428 7.9428 8.0328 8.0328 8.1275 8.1275 8.1706 8.1706 8.1983 8.1983 8.2302 8.2302 8.3242 8.3242 8.3876 8.3876 8.4486 8.4486 8.6197 8.6197 8.6399 8.6399 8.7972 8.7972 8.8538 8.8538 8.9757 8.9757 9.1165 9.1165 9.1762 9.1762 9.1981 9.1981 9.2203 9.2203 9.3549 9.3549 9.3700 9.3700 9.3876 9.3876 9.4223 9.4223 9.4276 9.4276 9.4372 9.4372 9.4662 9.4662 9.4827 9.4827 9.4969 9.4969 9.5109 9.5109 9.6430 9.6430 9.6640 9.6640 9.6803 9.6803 9.7163 9.7163 9.7171 9.7171 9.7245 9.7245 9.7368 9.7368 9.7431 9.7431 9.7604 9.7604 9.7882 9.7882 9.8010 9.8010 9.8293 9.8293 9.8308 9.8308 9.8427 9.8427 9.8499 9.8499 9.8742 9.8742 9.8865 9.8865 9.9145 9.9145 9.9250 9.9250 10.0187 10.0187 10.0353 10.0353 10.0456 10.0456 10.1135 10.1135 10.2441 10.2441 10.2472 10.2472 10.2757 10.2757 10.3024 10.3024 10.3277 10.3277 10.3413 10.3413 10.5264 10.5264 10.8984 10.8984 10.9526 10.9526 10.9658 10.9658 11.0199 11.0199 11.1758 11.1758 11.2306 11.2306 11.2500 11.2500 11.4028 11.4028 11.4412 11.4412 11.4740 11.4740 11.4914 11.4914 11.5089 11.5089 11.5489 11.5489 11.5708 11.5708 11.6066 11.6066 11.6143 11.6143 11.6518 11.6518 11.6855 11.6855 11.7210 11.7210 11.9167 11.9167 11.9310 11.9310 12.0532 12.0532 12.1107 12.1107 12.1523 12.1523 12.1558 12.1558 12.2141 12.2141 12.2886 12.2886 12.3128 12.3128 12.4798 12.4798 12.5359 12.5359 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 0.9999 0.9999 0.9992 0.9992 0.9972 0.9972 0.9899 0.9899 0.8387 0.8387 0.5095 0.5095 0.0694 0.0694 0.0409 0.0409 0.0027 0.0027 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 k = 0.0000-0.5774 0.1024 ( 13742 PWs) bands (ev): 6.1597 6.1597 6.2455 6.2455 6.5306 6.5306 6.6570 6.6570 7.0154 7.0154 7.1317 7.1317 7.2266 7.2266 7.2950 7.2950 7.9849 7.9849 8.0086 8.0086 8.1649 8.1649 8.1797 8.1797 8.2093 8.2093 8.2523 8.2523 8.3143 8.3143 8.3603 8.3603 8.4007 8.4007 8.4199 8.4199 8.8119 8.8119 8.8428 8.8428 8.9008 8.9008 9.0129 9.0129 9.0774 9.0774 9.1326 9.1326 9.1828 9.1828 9.2105 9.2105 9.3393 9.3393 9.3492 9.3492 9.3984 9.3984 9.4202 9.4202 9.4286 9.4286 9.4517 9.4517 9.4616 9.4616 9.4710 9.4710 9.5184 9.5184 9.5813 9.5813 9.6281 9.6281 9.6508 9.6508 9.6724 9.6724 9.7213 9.7213 9.7265 9.7265 9.7311 9.7311 9.7346 9.7346 9.7440 9.7440 9.7627 9.7627 9.7792 9.7792 9.7912 9.7912 9.8103 9.8103 9.8195 9.8195 9.8247 9.8247 9.8352 9.8352 9.8505 9.8505 9.8835 9.8835 9.8897 9.8897 9.9305 9.9305 9.9709 9.9709 10.0994 10.0994 10.1308 10.1308 10.1613 10.1613 10.2089 10.2089 10.2472 10.2472 10.2646 10.2646 10.2914 10.2914 10.3004 10.3004 10.4317 10.4317 10.5944 10.5944 10.6646 10.6646 10.7640 10.7640 11.1408 11.1408 11.1965 11.1965 11.2288 11.2288 11.2468 11.2468 11.2878 11.2878 11.4106 11.4106 11.4131 11.4131 11.4158 11.4158 11.4504 11.4504 11.4606 11.4606 11.5512 11.5512 11.5626 11.5626 11.5649 11.5649 11.5803 11.5803 11.6481 11.6481 11.6601 11.6601 11.8037 11.8037 11.9018 11.9018 11.9815 11.9815 12.0430 12.0430 12.1136 12.1136 12.2276 12.2276 12.2288 12.2288 12.2384 12.2384 12.2641 12.2641 12.2895 12.2895 12.3799 12.3799 12.3885 12.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.8140 0.8140 0.6552 0.6552 0.6154 0.6154 0.3407 0.3407 0.0035 0.0035 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 13817 PWs) bands (ev): 4.6187 4.6187 5.2651 5.2651 5.2672 5.2672 6.5116 6.5116 7.1599 7.1599 7.6996 7.6996 7.7259 7.7259 7.8207 7.8207 7.8241 7.8241 7.8886 7.8886 7.9629 7.9629 8.0079 8.0079 8.0444 8.0444 8.1605 8.1605 8.3391 8.3391 8.3655 8.3655 8.4095 8.4095 8.4487 8.4487 8.5166 8.5166 8.6373 8.6373 8.6558 8.6558 8.7117 8.7117 8.8459 8.8459 9.0231 9.0231 9.1729 9.1729 9.1766 9.1766 9.2405 9.2405 9.2550 9.2550 9.2596 9.2596 9.3519 9.3519 9.4444 9.4444 9.4450 9.4450 9.4711 9.4711 9.5079 9.5079 9.5195 9.5195 9.5479 9.5479 9.5546 9.5546 9.6182 9.6182 9.6620 9.6620 9.6770 9.6770 9.7097 9.7097 9.7280 9.7280 9.7788 9.7788 9.8511 9.8511 9.8716 9.8716 9.8850 9.8850 9.9505 9.9505 10.0485 10.0485 10.0571 10.0571 10.2281 10.2281 10.2623 10.2623 10.2805 10.2805 10.3088 10.3088 10.3350 10.3350 10.3906 10.3906 10.3956 10.3956 10.4004 10.4004 10.4291 10.4291 10.4524 10.4524 10.4791 10.4791 10.6111 10.6111 10.6608 10.6608 10.8999 10.8999 10.9662 10.9662 11.0000 11.0000 11.0004 11.0004 11.0975 11.0975 11.1273 11.1273 11.1736 11.1736 11.1855 11.1855 11.2142 11.2142 11.2623 11.2623 11.2948 11.2948 11.3151 11.3151 11.3233 11.3233 11.4206 11.4206 11.4470 11.4470 11.4649 11.4649 11.5167 11.5167 11.5448 11.5448 11.5852 11.5852 11.6083 11.6083 11.6289 11.6289 11.6791 11.6791 11.8049 11.8049 11.8491 11.8491 11.8682 11.8682 11.8817 11.8817 11.9081 11.9081 11.9518 11.9518 12.0457 12.0457 12.0895 12.0895 12.1705 12.1705 12.2305 12.2305 12.2617 12.2617 12.4147 12.4147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9823 0.9823 0.8757 0.8757 0.2643 0.2643 0.0618 0.0618 0.0143 0.0143 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 k = 0.1250 0.2165 0.1024 ( 13821 PWs) bands (ev): 4.6943 4.6943 4.9157 4.9157 5.7147 5.7147 6.2024 6.2024 7.4006 7.4006 7.6565 7.6565 7.7501 7.7501 7.8059 7.8059 7.8257 7.8257 7.8288 7.8288 7.9213 7.9213 7.9337 7.9337 8.1390 8.1390 8.2534 8.2534 8.3114 8.3114 8.3591 8.3591 8.3622 8.3622 8.4714 8.4714 8.4834 8.4834 8.5270 8.5270 8.7727 8.7727 8.8027 8.8027 8.8368 8.8368 8.9645 8.9645 9.1656 9.1656 9.1740 9.1740 9.2031 9.2031 9.2320 9.2320 9.3214 9.3214 9.3913 9.3913 9.4142 9.4142 9.4409 9.4409 9.4604 9.4604 9.4900 9.4900 9.5223 9.5223 9.5420 9.5420 9.5712 9.5712 9.5939 9.5939 9.6036 9.6036 9.6157 9.6157 9.7501 9.7501 9.7543 9.7543 9.8081 9.8081 9.8546 9.8546 9.9030 9.9030 9.9117 9.9117 10.0141 10.0141 10.0251 10.0251 10.1327 10.1327 10.1511 10.1511 10.1891 10.1891 10.2144 10.2144 10.2408 10.2408 10.2523 10.2523 10.3908 10.3908 10.4003 10.4003 10.4210 10.4210 10.5076 10.5076 10.5169 10.5169 10.5324 10.5324 10.6469 10.6469 10.6623 10.6623 10.9188 10.9188 10.9525 10.9525 11.0029 11.0029 11.0494 11.0494 11.0889 11.0889 11.1109 11.1109 11.1792 11.1792 11.2015 11.2015 11.2288 11.2288 11.2520 11.2520 11.2894 11.2894 11.3184 11.3184 11.3544 11.3544 11.4082 11.4082 11.4217 11.4217 11.4514 11.4514 11.5021 11.5021 11.5247 11.5247 11.5766 11.5766 11.6099 11.6099 11.6372 11.6372 11.6733 11.6733 11.7694 11.7694 11.8037 11.8037 11.8417 11.8417 11.9089 11.9089 11.9584 11.9584 11.9901 11.9901 12.0133 12.0133 12.0882 12.0882 12.1624 12.1624 12.1741 12.1741 12.3023 12.3023 12.3924 12.3924 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 0.9999 0.9999 0.9938 0.9938 0.9685 0.9685 0.4045 0.4045 0.0555 0.0555 0.0079 0.0079 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 k = 0.1250 0.3608-0.0000 ( 13793 PWs) bands (ev): 5.1910 5.1910 5.7703 5.7703 5.7792 5.7792 6.7937 6.7937 7.3458 7.3458 7.4539 7.4539 7.5113 7.5113 7.7805 7.7805 7.8308 7.8308 7.9457 7.9457 7.9542 7.9542 8.0509 8.0509 8.0729 8.0729 8.2166 8.2166 8.4195 8.4195 8.4628 8.4628 8.5401 8.5401 8.5800 8.5800 8.5936 8.5936 8.6086 8.6086 8.6912 8.6912 8.7706 8.7706 8.9240 8.9240 9.0684 9.0684 9.1714 9.1714 9.2698 9.2698 9.2743 9.2743 9.2815 9.2815 9.3208 9.3208 9.3387 9.3387 9.4202 9.4202 9.4451 9.4451 9.4606 9.4606 9.4783 9.4783 9.5123 9.5123 9.5859 9.5859 9.6015 9.6015 9.6357 9.6357 9.6829 9.6829 9.6997 9.6997 9.7013 9.7013 9.7202 9.7202 9.7713 9.7713 9.7858 9.7858 9.8007 9.8007 9.8235 9.8235 9.8393 9.8393 9.8964 9.8964 9.9382 9.9382 9.9517 9.9517 10.0158 10.0158 10.0305 10.0305 10.0437 10.0437 10.0869 10.0869 10.1534 10.1534 10.2390 10.2390 10.2890 10.2890 10.3178 10.3178 10.3780 10.3780 10.4463 10.4463 10.4765 10.4765 10.4907 10.4907 10.5220 10.5220 10.6019 10.6019 10.6662 10.6662 10.7182 10.7182 10.8935 10.8935 10.9989 10.9989 11.0367 11.0367 11.0682 11.0682 11.1175 11.1175 11.1696 11.1696 11.1959 11.1959 11.2428 11.2428 11.3331 11.3331 11.3469 11.3469 11.4450 11.4450 11.4906 11.4906 11.5358 11.5358 11.5540 11.5540 11.6051 11.6051 11.6272 11.6272 11.6750 11.6750 11.7932 11.7932 11.8004 11.8004 11.8243 11.8243 11.9323 11.9323 11.9734 11.9734 12.0118 12.0118 12.0662 12.0662 12.0828 12.0828 12.1640 12.1640 12.2684 12.2684 12.3016 12.3016 12.3456 12.3456 12.4638 12.4638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.9313 0.9313 0.7819 0.7819 0.0769 0.0769 0.0162 0.0162 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 k = 0.1250 0.3608 0.1024 ( 13802 PWs) bands (ev): 5.2601 5.2601 5.4612 5.4612 6.1645 6.1645 6.5651 6.5651 7.4310 7.4310 7.4604 7.4604 7.5715 7.5715 7.7005 7.7005 7.8393 7.8393 7.8921 7.8921 7.9957 7.9957 8.0293 8.0293 8.1322 8.1322 8.2575 8.2575 8.3397 8.3397 8.4196 8.4196 8.5231 8.5231 8.5726 8.5726 8.6070 8.6070 8.6476 8.6476 8.7337 8.7337 8.8321 8.8321 8.9082 8.9082 9.0228 9.0228 9.1887 9.1887 9.2246 9.2246 9.2753 9.2753 9.2879 9.2879 9.3218 9.3218 9.3355 9.3355 9.4181 9.4181 9.4440 9.4440 9.4719 9.4719 9.5004 9.5004 9.5146 9.5146 9.5443 9.5443 9.5826 9.5826 9.5942 9.5942 9.6368 9.6368 9.6686 9.6686 9.7261 9.7261 9.7414 9.7414 9.7551 9.7551 9.8007 9.8007 9.8316 9.8316 9.8422 9.8422 9.8687 9.8687 9.9067 9.9067 9.9482 9.9482 9.9818 9.9818 10.0189 10.0189 10.0292 10.0292 10.0890 10.0890 10.1439 10.1439 10.1812 10.1812 10.2240 10.2240 10.2527 10.2527 10.3401 10.3401 10.3576 10.3576 10.3949 10.3949 10.4067 10.4067 10.4531 10.4531 10.5444 10.5444 10.6037 10.6037 10.6638 10.6638 10.7136 10.7136 10.8808 10.8808 10.9487 10.9487 11.0893 11.0893 11.1348 11.1348 11.1555 11.1555 11.2017 11.2017 11.2213 11.2213 11.2534 11.2534 11.3003 11.3003 11.3791 11.3791 11.3940 11.3940 11.4395 11.4395 11.5351 11.5351 11.5648 11.5648 11.5821 11.5821 11.6175 11.6175 11.6414 11.6414 11.7154 11.7154 11.8597 11.8597 11.8859 11.8859 11.9440 11.9440 11.9482 11.9482 11.9954 11.9954 12.0259 12.0259 12.1455 12.1455 12.2077 12.2077 12.2331 12.2331 12.3100 12.3100 12.3411 12.3411 12.3770 12.3770 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 0.9999 0.9999 0.9346 0.9346 0.6176 0.6176 0.3118 0.3118 0.0324 0.0324 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 13765 PWs) bands (ev): 5.9209 5.9209 6.3244 6.3244 6.4013 6.4013 6.9151 6.9151 7.1073 7.1073 7.1213 7.1213 7.2986 7.2986 7.5046 7.5046 7.8984 7.8984 8.0558 8.0558 8.0683 8.0683 8.1080 8.1080 8.1947 8.1947 8.2385 8.2385 8.2559 8.2559 8.3250 8.3250 8.4227 8.4227 8.5775 8.5775 8.6049 8.6049 8.7659 8.7659 8.8599 8.8599 8.9461 8.9461 9.1189 9.1189 9.1360 9.1360 9.2293 9.2293 9.2434 9.2434 9.2888 9.2888 9.3225 9.3225 9.3311 9.3311 9.3637 9.3637 9.3880 9.3880 9.4413 9.4413 9.4770 9.4770 9.4932 9.4932 9.5198 9.5198 9.5617 9.5617 9.5729 9.5729 9.6205 9.6205 9.6488 9.6488 9.6717 9.6717 9.6948 9.6948 9.7062 9.7062 9.7140 9.7140 9.7265 9.7265 9.7505 9.7505 9.7683 9.7683 9.8069 9.8069 9.8164 9.8164 9.8547 9.8547 9.8825 9.8825 9.8947 9.8947 9.9229 9.9229 9.9513 9.9513 9.9826 9.9826 10.0162 10.0162 10.0852 10.0852 10.1034 10.1034 10.1613 10.1613 10.1923 10.1923 10.2391 10.2391 10.2995 10.2995 10.3119 10.3119 10.3614 10.3614 10.3780 10.3780 10.4803 10.4803 10.5901 10.5901 10.8726 10.8726 10.9042 10.9042 10.9308 10.9308 11.0023 11.0023 11.0808 11.0808 11.1852 11.1852 11.2103 11.2103 11.2833 11.2833 11.3360 11.3360 11.3572 11.3572 11.3777 11.3777 11.4238 11.4238 11.5291 11.5291 11.5645 11.5645 11.6223 11.6223 11.6478 11.6478 11.6649 11.6649 11.7210 11.7210 11.8118 11.8118 11.9270 11.9270 11.9865 11.9865 12.0158 12.0158 12.0756 12.0756 12.1385 12.1385 12.1516 12.1516 12.3233 12.3233 12.3569 12.3569 12.3878 12.3878 12.4417 12.4417 12.4927 12.4927 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 0.9569 0.9569 0.6230 0.6230 0.0231 0.0231 0.0036 0.0036 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5052 0.1024 ( 13765 PWs) bands (ev): 5.9763 5.9763 6.1323 6.1323 6.6091 6.6091 6.8199 6.8199 7.0816 7.0816 7.2232 7.2232 7.2960 7.2960 7.4350 7.4350 7.9628 7.9628 8.0048 8.0048 8.0879 8.0879 8.1456 8.1456 8.1865 8.1865 8.2041 8.2041 8.2509 8.2509 8.3496 8.3496 8.3932 8.3932 8.4162 8.4162 8.7393 8.7393 8.8021 8.8021 8.9031 8.9031 9.0000 9.0000 9.0837 9.0837 9.1134 9.1134 9.1899 9.1899 9.2152 9.2152 9.2848 9.2848 9.3194 9.3194 9.3723 9.3723 9.3954 9.3954 9.4021 9.4021 9.4507 9.4507 9.4652 9.4652 9.4851 9.4851 9.5012 9.5012 9.5184 9.5184 9.5867 9.5867 9.6041 9.6041 9.6395 9.6395 9.6583 9.6583 9.6761 9.6761 9.6993 9.6993 9.7143 9.7143 9.7316 9.7316 9.7681 9.7681 9.7751 9.7751 9.8187 9.8187 9.8337 9.8337 9.8462 9.8462 9.8691 9.8691 9.8958 9.8958 9.9238 9.9238 9.9403 9.9403 9.9804 9.9804 10.0233 10.0233 10.0360 10.0360 10.1533 10.1533 10.1930 10.1930 10.2278 10.2278 10.2590 10.2590 10.2849 10.2849 10.3284 10.3284 10.3496 10.3496 10.3862 10.3862 10.4976 10.4976 10.6127 10.6127 10.7027 10.7027 10.7559 10.7559 11.0739 11.0739 11.1202 11.1202 11.1534 11.1534 11.1871 11.1871 11.2197 11.2197 11.2625 11.2625 11.3033 11.3033 11.3376 11.3376 11.3680 11.3680 11.4024 11.4024 11.4978 11.4978 11.5317 11.5317 11.6177 11.6177 11.6419 11.6419 11.6832 11.6832 11.7153 11.7153 11.8398 11.8398 11.9098 11.9098 12.0245 12.0245 12.0285 12.0285 12.1054 12.1054 12.1328 12.1328 12.2031 12.2031 12.2853 12.2853 12.3252 12.3252 12.3831 12.3831 12.4340 12.4340 12.4911 12.4915 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 0.9955 0.9955 0.9483 0.9483 0.0320 0.0320 0.0056 0.0056 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 k = 0.2500 0.4330-0.0000 ( 13759 PWs) bands (ev): 5.8136 5.8136 6.2778 6.2778 6.3213 6.3213 7.0905 7.0905 7.2427 7.2427 7.2656 7.2656 7.3215 7.3215 7.7674 7.7674 7.8690 7.8690 7.8885 7.8885 7.9703 7.9703 8.0890 8.0890 8.0949 8.0949 8.1149 8.1149 8.3403 8.3403 8.3480 8.3480 8.3633 8.3633 8.5765 8.5765 8.6010 8.6010 8.7594 8.7594 8.7796 8.7796 8.9097 8.9097 9.0970 9.0970 9.1449 9.1449 9.1840 9.1840 9.1987 9.1987 9.2381 9.2381 9.2554 9.2554 9.3438 9.3438 9.3514 9.3514 9.3889 9.3889 9.4019 9.4019 9.4801 9.4801 9.5104 9.5104 9.5247 9.5247 9.5609 9.5609 9.5926 9.5926 9.6143 9.6143 9.6514 9.6514 9.6664 9.6664 9.6947 9.6947 9.7158 9.7158 9.7387 9.7387 9.7584 9.7584 9.7636 9.7636 9.7734 9.7734 9.8033 9.8033 9.8433 9.8433 9.8557 9.8557 9.8741 9.8741 9.8975 9.8975 9.9072 9.9072 9.9595 9.9595 9.9842 9.9842 10.0975 10.0975 10.1332 10.1332 10.2348 10.2348 10.2391 10.2391 10.2473 10.2473 10.2623 10.2623 10.2815 10.2815 10.3299 10.3299 10.4326 10.4326 10.5474 10.5474 10.6028 10.6028 10.6545 10.6545 10.8550 10.8550 10.8686 10.8686 10.9044 10.9044 10.9948 10.9948 11.0620 11.0620 11.0974 11.0974 11.1281 11.1281 11.1547 11.1547 11.2268 11.2268 11.2741 11.2741 11.2980 11.2980 11.3971 11.3971 11.4068 11.4068 11.4273 11.4273 11.6593 11.6593 11.6755 11.6755 11.7295 11.7295 11.7373 11.7373 11.9203 11.9203 11.9280 11.9280 11.9573 11.9573 12.0011 12.0011 12.0947 12.0947 12.1694 12.1694 12.1821 12.1821 12.1894 12.1894 12.3141 12.3141 12.4272 12.4272 12.4782 12.4782 12.5400 12.5400 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 0.0016 0.0016 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 = 0.2500 0.4330 0.1024 ( 13784 PWs) bands (ev): 5.8728 5.8728 6.0424 6.0424 6.6018 6.6018 6.8972 6.8972 7.2606 7.2606 7.2791 7.2791 7.4622 7.4622 7.6341 7.6341 7.8934 7.8934 7.9156 7.9156 7.9809 7.9809 7.9926 7.9926 8.1346 8.1346 8.2207 8.2207 8.2920 8.2920 8.2972 8.2972 8.3988 8.3988 8.4414 8.4414 8.6951 8.6951 8.7429 8.7429 8.8937 8.8937 8.9778 8.9778 9.0668 9.0668 9.0885 9.0885 9.1578 9.1578 9.1732 9.1732 9.2573 9.2573 9.2646 9.2646 9.3381 9.3381 9.3632 9.3632 9.4018 9.4018 9.4308 9.4308 9.5011 9.5011 9.5078 9.5078 9.5102 9.5102 9.5228 9.5228 9.5650 9.5650 9.5853 9.5853 9.6214 9.6214 9.6526 9.6526 9.6659 9.6659 9.6879 9.6879 9.7177 9.7177 9.7402 9.7402 9.7897 9.7897 9.8093 9.8093 9.8457 9.8457 9.8519 9.8519 9.8791 9.8791 9.8970 9.8970 9.9368 9.9368 9.9473 9.9473 9.9541 9.9541 9.9711 9.9711 10.0521 10.0521 10.0705 10.0705 10.2278 10.2278 10.2525 10.2525 10.2824 10.2824 10.2888 10.2888 10.3394 10.3394 10.3882 10.3882 10.4454 10.4454 10.4609 10.4609 10.5321 10.5321 10.6869 10.6869 10.7810 10.7810 10.8229 10.8229 10.9731 10.9731 11.0506 11.0506 11.0594 11.0594 11.1117 11.1117 11.1433 11.1433 11.1524 11.1524 11.2100 11.2100 11.2666 11.2666 11.3018 11.3018 11.3404 11.3404 11.4093 11.4093 11.4530 11.4530 11.6551 11.6551 11.6631 11.6631 11.6956 11.6956 11.7739 11.7739 11.9191 11.9191 11.9291 11.9291 11.9996 11.9996 12.0097 12.0097 12.0703 12.0703 12.0908 12.0908 12.1900 12.1900 12.2132 12.2132 12.3576 12.3576 12.4175 12.4175 12.5067 12.5067 12.5827 12.5827 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 0.9998 0.9998 0.0021 0.0021 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 13774 PWs) bands (ev): 6.3571 6.3571 6.4814 6.4814 6.7687 6.7687 7.0232 7.0232 7.0919 7.0919 7.1406 7.1406 7.3725 7.3725 7.4740 7.4740 7.8338 7.8338 7.9049 7.9049 7.9980 7.9980 8.0265 8.0265 8.1778 8.1778 8.2285 8.2285 8.2373 8.2373 8.2481 8.2481 8.2734 8.2734 8.4577 8.4577 8.5793 8.5793 8.7208 8.7208 8.9025 8.9025 9.0577 9.0577 9.0690 9.0690 9.0807 9.0807 9.1788 9.1788 9.2571 9.2571 9.2758 9.2758 9.3073 9.3073 9.3124 9.3124 9.3562 9.3562 9.4590 9.4590 9.4638 9.4638 9.4766 9.4766 9.4910 9.4910 9.5041 9.5041 9.5178 9.5178 9.5433 9.5433 9.5542 9.5542 9.5659 9.5659 9.5889 9.5889 9.6437 9.6437 9.6491 9.6491 9.6799 9.6799 9.6933 9.6933 9.7485 9.7485 9.7581 9.7581 9.7634 9.7634 9.8579 9.8579 9.8654 9.8654 9.8751 9.8751 9.9485 9.9485 9.9612 9.9612 10.0149 10.0149 10.0520 10.0520 10.0847 10.0847 10.1204 10.1204 10.1384 10.1384 10.1995 10.1995 10.2230 10.2230 10.2401 10.2401 10.3063 10.3063 10.3930 10.3930 10.4031 10.4031 10.4147 10.4147 10.5486 10.5486 10.6931 10.6931 10.7683 10.7683 10.8801 10.8801 10.9073 10.9073 10.9169 10.9169 10.9681 10.9681 11.0140 11.0140 11.0931 11.0931 11.1520 11.1520 11.1800 11.1800 11.1949 11.1949 11.2275 11.2275 11.2555 11.2555 11.3374 11.3374 11.3508 11.3508 11.6777 11.6777 11.7377 11.7377 11.7732 11.7732 11.7889 11.7889 11.8117 11.8117 11.9378 11.9378 11.9818 11.9818 12.1178 12.1178 12.1702 12.1702 12.1814 12.1814 12.2142 12.2142 12.2600 12.2600 12.4398 12.4398 12.4796 12.4796 12.5334 12.5334 12.6337 12.6337 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 0.0004 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 = 0.2500 0.5774 0.1024 ( 13773 PWs) bands (ev): 6.3884 6.3884 6.4533 6.4533 6.7779 6.7779 6.8821 6.8821 7.1724 7.1724 7.2593 7.2593 7.3974 7.3974 7.4034 7.4034 7.8661 7.8661 7.9080 7.9080 7.9264 7.9264 8.0064 8.0064 8.2166 8.2166 8.2235 8.2235 8.2405 8.2405 8.2448 8.2448 8.2720 8.2720 8.3484 8.3484 8.6671 8.6671 8.7124 8.7124 8.9864 8.9864 9.0613 9.0613 9.1067 9.1067 9.1135 9.1135 9.1358 9.1358 9.2053 9.2053 9.2843 9.2843 9.3158 9.3158 9.3374 9.3374 9.3704 9.3704 9.4313 9.4313 9.4458 9.4458 9.4686 9.4686 9.4810 9.4810 9.4970 9.4970 9.5015 9.5015 9.5317 9.5317 9.5626 9.5626 9.5753 9.5753 9.5923 9.5923 9.6193 9.6193 9.6582 9.6582 9.6850 9.6850 9.6889 9.6889 9.7310 9.7310 9.7733 9.7733 9.7895 9.7895 9.7973 9.7973 9.8624 9.8624 9.9149 9.9149 9.9426 9.9426 9.9653 9.9653 9.9918 9.9918 10.0238 10.0238 10.0607 10.0607 10.0770 10.0770 10.1395 10.1395 10.1890 10.1890 10.2318 10.2318 10.2694 10.2694 10.3607 10.3607 10.4117 10.4117 10.4360 10.4360 10.5540 10.5540 10.5578 10.5578 10.6347 10.6347 10.7163 10.7163 10.7187 10.7187 10.9200 10.9200 10.9879 10.9879 11.0204 11.0204 11.0497 11.0497 11.0949 11.0949 11.1272 11.1272 11.1486 11.1486 11.1688 11.1688 11.2261 11.2261 11.2443 11.2443 11.3259 11.3259 11.3756 11.3756 11.6897 11.6897 11.7120 11.7120 11.7471 11.7471 11.7853 11.7853 11.8883 11.8883 11.9310 11.9310 12.0141 12.0141 12.0963 12.0963 12.1734 12.1734 12.1921 12.1921 12.2039 12.2039 12.2351 12.2351 12.4432 12.4432 12.4591 12.4591 12.5776 12.5776 12.6159 12.6162 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 0.0002 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 the Fermi energy is 11.5713 ev ! total energy = -1058.39280756 Ry Harris-Foulkes estimate = -1058.39280756 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -62.72619719 Ry hartree contribution = 219.37327958 Ry xc contribution = -543.72347656 Ry ewald contribution = -671.31432995 Ry smearing contrib. (-TS) = -0.00208343 Ry convergence has been achieved in 26 iterations Writing output data file ZrFe2.save init_run : 27.96s CPU 20.36s WALL ( 1 calls) electrons : 1232.72s CPU 907.17s WALL ( 1 calls) Called by init_run: wfcinit : 26.64s CPU 19.56s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 990.65s CPU 780.47s WALL ( 26 calls) sum_band : 222.20s CPU 115.15s WALL ( 26 calls) v_of_rho : 0.43s CPU 0.22s WALL ( 27 calls) v_h : 0.04s CPU 0.02s WALL ( 27 calls) v_xc : 0.39s CPU 0.20s WALL ( 27 calls) newd : 18.86s CPU 10.85s WALL ( 27 calls) mix_rho : 0.55s CPU 0.29s WALL ( 26 calls) Called by c_bands: init_us_2 : 5.42s CPU 2.85s WALL ( 1060 calls) cegterg : 916.53s CPU 741.97s WALL ( 520 calls) Called by sum_band: sum_band:bec : 35.60s CPU 18.01s WALL ( 520 calls) addusdens : 4.01s CPU 2.64s WALL ( 26 calls) Called by *egterg: h_psi : 551.36s CPU 375.66s WALL ( 2522 calls) s_psi : 78.83s CPU 78.80s WALL ( 2522 calls) g_psi : 0.90s CPU 0.89s WALL ( 1982 calls) cdiaghg : 181.29s CPU 183.53s WALL ( 2502 calls) cegterg:over : 40.18s CPU 40.31s WALL ( 1982 calls) cegterg:upda : 34.00s CPU 34.23s WALL ( 1982 calls) cegterg:last : 18.48s CPU 18.56s WALL ( 596 calls) cdiaghg:chol : 12.20s CPU 12.23s WALL ( 2502 calls) cdiaghg:inve : 8.96s CPU 9.16s WALL ( 2502 calls) cdiaghg:para : 17.20s CPU 17.49s WALL ( 5004 calls) Called by h_psi: h_psi:vloc : 390.57s CPU 235.45s WALL ( 2522 calls) h_psi:vnl : 157.85s CPU 137.84s WALL ( 2522 calls) add_vuspsi : 74.59s CPU 69.23s WALL ( 2522 calls) General routines calbec : 145.74s CPU 100.54s WALL ( 3042 calls) fft : 1.43s CPU 0.77s WALL ( 821 calls) ffts : 0.28s CPU 0.14s WALL ( 212 calls) fftw : 473.47s CPU 274.15s WALL ( 1313572 calls) interpolate : 0.52s CPU 0.27s WALL ( 212 calls) Parallel routines fft_scatter : 177.24s CPU 116.38s WALL ( 1314605 calls) PWSCF : 21m 9.61s CPU 15m47.55s WALL This run was terminated on: 0:49:34 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=