Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22:55 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 42 24 7 3309 1451 227 Max 43 25 9 3325 1474 232 Sum 1547 893 261 119553 52629 8287 bravais-lattice index = 14 lattice parameter (alat) = 5.8468 a.u. unit-cell volume = 1208.4487 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 47.0000 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)= 5.846812 celldm(2)= 1.755979 celldm(3)= 3.452165 celldm(4)= 0.072368 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.755979 0.000000 ) a(3) = ( 0.000000 0.249826 3.443114 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.569483 -0.041321 ) b(3) = ( 0.000000 0.000000 0.290435 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) B 3.00 10.81100 B( 1.00) 4 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 [1,0,0] 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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.0968116), wk = 0.0238095 k( 3) = ( 0.0000000 0.1423707 -0.0103301), wk = 0.0238095 k( 4) = ( 0.0000000 0.1423707 0.0864814), wk = 0.0238095 k( 5) = ( 0.0000000 0.1423707 -0.1071417), wk = 0.0238095 k( 6) = ( 0.0000000 -0.2847414 0.0206603), wk = 0.0119048 k( 7) = ( 0.0000000 -0.2847414 0.1174719), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 9) = ( 0.1428571 -0.0000000 0.0968116), wk = 0.0476190 k( 10) = ( 0.1428571 0.1423707 -0.0103301), wk = 0.0476190 k( 11) = ( 0.1428571 0.1423707 0.0864814), wk = 0.0476190 k( 12) = ( 0.1428571 0.1423707 -0.1071417), wk = 0.0476190 k( 13) = ( 0.1428571 -0.2847414 0.0206603), wk = 0.0238095 k( 14) = ( 0.1428571 -0.2847414 0.1174719), wk = 0.0476190 k( 15) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 16) = ( 0.2857143 -0.0000000 0.0968116), wk = 0.0476190 k( 17) = ( 0.2857143 0.1423707 -0.0103301), wk = 0.0476190 k( 18) = ( 0.2857143 0.1423707 0.0864814), wk = 0.0476190 k( 19) = ( 0.2857143 0.1423707 -0.1071417), wk = 0.0476190 k( 20) = ( 0.2857143 -0.2847414 0.0206603), wk = 0.0238095 k( 21) = ( 0.2857143 -0.2847414 0.1174719), wk = 0.0476190 k( 22) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 23) = ( 0.4285714 -0.0000000 0.0968116), wk = 0.0476190 k( 24) = ( 0.4285714 0.1423707 -0.0103301), wk = 0.0476190 k( 25) = ( 0.4285714 0.1423707 0.0864814), wk = 0.0476190 k( 26) = ( 0.4285714 0.1423707 -0.1071417), wk = 0.0476190 k( 27) = ( 0.4285714 -0.2847414 0.0206603), wk = 0.0238095 k( 28) = ( 0.4285714 -0.2847414 0.1174719), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0238095 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0238095 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 9) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0476190 k( 11) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 12) = ( 0.1428571 0.2500000 -0.3333333), wk = 0.0476190 k( 13) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 16) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 18) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 19) = ( 0.2857143 0.2500000 -0.3333333), wk = 0.0476190 k( 20) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 21) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 22) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 23) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0476190 k( 24) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0476190 k( 25) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 26) = ( 0.4285714 0.2500000 -0.3333333), wk = 0.0476190 k( 27) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 28) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 119553 G-vectors FFT dimensions: ( 36, 60, 120) Smooth grid: 52629 G-vectors FFT dimensions: ( 25, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 386, 136) NL pseudopotentials 1.10 Mb ( 193, 372) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3322) G-vector shells 0.03 Mb ( 3286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.20 Mb ( 386, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.54 Mb ( 372, 2, 136) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 113.99621, renormalised to 114.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs total energy = -701.82807189 Ry Harris-Foulkes estimate = -704.58974694 Ry estimated scf accuracy < 3.95641547 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 4.3 total cpu time spent up to now is 41.1 secs total energy = -692.45066237 Ry Harris-Foulkes estimate = -713.46784186 Ry estimated scf accuracy < 187.74786007 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 4.4 total cpu time spent up to now is 64.0 secs total energy = -699.15006074 Ry Harris-Foulkes estimate = -711.20815462 Ry estimated scf accuracy < 137.06697365 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 5.7 total cpu time spent up to now is 83.7 secs total energy = -702.50298199 Ry Harris-Foulkes estimate = -710.45781580 Ry estimated scf accuracy < 94.90215240 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 2.2 total cpu time spent up to now is 94.9 secs total energy = -703.49918885 Ry Harris-Foulkes estimate = -704.42312055 Ry estimated scf accuracy < 10.52976067 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 5.5 total cpu time spent up to now is 109.2 secs total energy = -703.70881371 Ry Harris-Foulkes estimate = -705.18550330 Ry estimated scf accuracy < 41.92069354 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 1.1 total cpu time spent up to now is 118.4 secs total energy = -703.88970127 Ry Harris-Foulkes estimate = -704.36433591 Ry estimated scf accuracy < 16.96247063 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 1.1 total cpu time spent up to now is 127.7 secs total energy = -703.85795038 Ry Harris-Foulkes estimate = -704.43640501 Ry estimated scf accuracy < 23.24942575 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 1.0 total cpu time spent up to now is 136.9 secs total energy = -704.14608223 Ry Harris-Foulkes estimate = -704.19219663 Ry estimated scf accuracy < 2.04164267 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 1.0 total cpu time spent up to now is 146.1 secs total energy = -704.12674640 Ry Harris-Foulkes estimate = -704.16571176 Ry estimated scf accuracy < 0.62824036 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 2.1 negative rho (up, down): 1.125E-05 0.000E+00 total cpu time spent up to now is 156.3 secs total energy = -704.08372328 Ry Harris-Foulkes estimate = -704.18941605 Ry estimated scf accuracy < 4.22409021 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 2.1 negative rho (up, down): 2.576E-05 0.000E+00 total cpu time spent up to now is 166.5 secs total energy = -704.08092314 Ry Harris-Foulkes estimate = -704.21006015 Ry estimated scf accuracy < 2.92931927 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 1.0 negative rho (up, down): 1.895E-05 0.000E+00 total cpu time spent up to now is 175.7 secs total energy = -704.14916731 Ry Harris-Foulkes estimate = -704.16245225 Ry estimated scf accuracy < 0.42942968 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 1.0 negative rho (up, down): 3.154E-05 0.000E+00 total cpu time spent up to now is 184.8 secs total energy = -704.15584754 Ry Harris-Foulkes estimate = -704.15875822 Ry estimated scf accuracy < 0.19113025 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 1.0 negative rho (up, down): 3.691E-05 0.000E+00 total cpu time spent up to now is 194.0 secs total energy = -704.15737590 Ry Harris-Foulkes estimate = -704.15826423 Ry estimated scf accuracy < 0.08469301 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-05, avg # of iterations = 4.2 negative rho (up, down): 6.393E-05 0.000E+00 total cpu time spent up to now is 206.2 secs total energy = -704.15729574 Ry Harris-Foulkes estimate = -704.16023256 Ry estimated scf accuracy < 0.06101670 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 5.4 negative rho (up, down): 6.709E-05 0.000E+00 total cpu time spent up to now is 220.0 secs total energy = -704.15866410 Ry Harris-Foulkes estimate = -704.16161707 Ry estimated scf accuracy < 0.01888308 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 6.3 negative rho (up, down): 4.890E-05 0.000E+00 total cpu time spent up to now is 235.9 secs total energy = -704.15714661 Ry Harris-Foulkes estimate = -704.16622468 Ry estimated scf accuracy < 0.11999464 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 3.2 negative rho (up, down): 4.803E-05 0.000E+00 total cpu time spent up to now is 247.1 secs total energy = -704.16131149 Ry Harris-Foulkes estimate = -704.16179114 Ry estimated scf accuracy < 0.00574588 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-06, avg # of iterations = 3.0 negative rho (up, down): 4.752E-05 0.000E+00 total cpu time spent up to now is 258.1 secs total energy = -704.16168467 Ry Harris-Foulkes estimate = -704.16177469 Ry estimated scf accuracy < 0.00086629 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 2.9 negative rho (up, down): 4.836E-05 0.000E+00 total cpu time spent up to now is 269.6 secs total energy = -704.16176004 Ry Harris-Foulkes estimate = -704.16178550 Ry estimated scf accuracy < 0.00011184 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 4.5 negative rho (up, down): 4.891E-05 0.000E+00 total cpu time spent up to now is 290.0 secs total energy = -704.16179428 Ry Harris-Foulkes estimate = -704.16183948 Ry estimated scf accuracy < 0.00139189 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 2.0 negative rho (up, down): 4.940E-05 0.000E+00 total cpu time spent up to now is 300.0 secs total energy = -704.16180978 Ry Harris-Foulkes estimate = -704.16182091 Ry estimated scf accuracy < 0.00036598 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 1.5 negative rho (up, down): 5.046E-05 0.000E+00 total cpu time spent up to now is 309.5 secs total energy = -704.16181491 Ry Harris-Foulkes estimate = -704.16181744 Ry estimated scf accuracy < 0.00004264 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 2.7 negative rho (up, down): 5.016E-05 0.000E+00 total cpu time spent up to now is 320.1 secs total energy = -704.16181311 Ry Harris-Foulkes estimate = -704.16181839 Ry estimated scf accuracy < 0.00004712 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 2.4 negative rho (up, down): 5.053E-05 0.000E+00 total cpu time spent up to now is 330.6 secs total energy = -704.16180444 Ry Harris-Foulkes estimate = -704.16183191 Ry estimated scf accuracy < 0.00101089 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 1.4 negative rho (up, down): 5.030E-05 0.000E+00 total cpu time spent up to now is 340.1 secs total energy = -704.16181738 Ry Harris-Foulkes estimate = -704.16181788 Ry estimated scf accuracy < 0.00000740 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-09, avg # of iterations = 3.9 negative rho (up, down): 5.008E-05 0.000E+00 total cpu time spent up to now is 352.2 secs total energy = -704.16181793 Ry Harris-Foulkes estimate = -704.16181811 Ry estimated scf accuracy < 0.00000124 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 5.0 negative rho (up, down): 4.967E-05 0.000E+00 total cpu time spent up to now is 368.1 secs total energy = -704.16181806 Ry Harris-Foulkes estimate = -704.16181835 Ry estimated scf accuracy < 0.00000280 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.8 negative rho (up, down): 4.954E-05 0.000E+00 total cpu time spent up to now is 377.9 secs total energy = -704.16181809 Ry Harris-Foulkes estimate = -704.16181821 Ry estimated scf accuracy < 0.00000239 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.0 negative rho (up, down): 4.900E-05 0.000E+00 total cpu time spent up to now is 387.1 secs total energy = -704.16181809 Ry Harris-Foulkes estimate = -704.16181817 Ry estimated scf accuracy < 0.00000052 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 4.1 negative rho (up, down): 4.915E-05 0.000E+00 total cpu time spent up to now is 401.0 secs total energy = -704.16181816 Ry Harris-Foulkes estimate = -704.16181826 Ry estimated scf accuracy < 0.00000140 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 1.0 negative rho (up, down): 4.931E-05 0.000E+00 total cpu time spent up to now is 410.2 secs total energy = -704.16181815 Ry Harris-Foulkes estimate = -704.16181819 Ry estimated scf accuracy < 0.00000021 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 negative rho (up, down): 4.939E-05 0.000E+00 total cpu time spent up to now is 421.6 secs total energy = -704.16181816 Ry Harris-Foulkes estimate = -704.16181817 Ry estimated scf accuracy < 0.00000017 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 1.0 negative rho (up, down): 4.936E-05 0.000E+00 total cpu time spent up to now is 430.8 secs total energy = -704.16181816 Ry Harris-Foulkes estimate = -704.16181817 Ry estimated scf accuracy < 0.00000002 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 4.2 negative rho (up, down): 4.938E-05 0.000E+00 total cpu time spent up to now is 448.4 secs total energy = -704.16181816 Ry Harris-Foulkes estimate = -704.16181818 Ry estimated scf accuracy < 0.00000080 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.5 negative rho (up, down): 4.932E-05 0.000E+00 total cpu time spent up to now is 458.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6563 PWs) bands (ev): -12.8757 -12.8757 -12.7392 -12.7392 -11.6578 -11.6578 -11.4159 -11.4159 -11.3954 -11.3954 -11.3644 -11.3644 -10.7244 -10.7244 -10.1310 -10.1310 -10.1112 -10.1112 -9.6793 -9.6793 -0.7263 -0.7263 -0.4433 -0.4433 0.2925 0.2925 0.5901 0.5901 1.1024 1.1024 1.3397 1.3397 1.9763 1.9763 2.6177 2.6177 2.7846 2.7846 2.8660 2.8660 3.0450 3.0450 3.1457 3.1457 3.2142 3.2142 3.4791 3.4791 3.5341 3.5341 3.9363 3.9363 3.9880 3.9880 4.0769 4.0769 4.1146 4.1146 4.1417 4.1417 4.1972 4.1972 4.3559 4.3559 4.5038 4.5038 4.6555 4.6555 5.1085 5.1085 5.1284 5.1284 5.3851 5.3851 5.6035 5.6035 5.6596 5.6596 5.7775 5.7775 6.4488 6.4488 7.7102 7.7102 7.7623 7.7623 7.8564 7.8564 8.1004 8.1004 8.1178 8.1178 8.2094 8.2094 8.2323 8.2323 8.2584 8.2584 8.3477 8.3477 8.3676 8.3676 8.4729 8.4729 8.5355 8.5355 8.6300 8.6300 8.6398 8.6398 8.6721 8.6721 8.7158 8.7158 8.7604 8.7604 9.1821 9.1821 9.2221 9.2221 9.4387 9.4387 9.4458 9.4458 9.5339 9.5339 9.6150 9.6150 9.7090 9.7090 10.0264 10.0264 10.2040 10.2040 10.4063 10.4063 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 0.9990 0.9990 0.9738 0.9738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0968 ( 6585 PWs) bands (ev): -12.8457 -12.8457 -12.7770 -12.7770 -11.5967 -11.5967 -11.4583 -11.4583 -11.4140 -11.4140 -11.3653 -11.3653 -10.7112 -10.7112 -10.1699 -10.1699 -10.0738 -10.0738 -9.6826 -9.6826 -0.6693 -0.6693 -0.5336 -0.5336 0.3937 0.3937 0.6336 0.6336 1.0700 1.0700 1.1708 1.1708 2.1169 2.1169 2.5842 2.5842 2.7312 2.7312 2.7925 2.7925 2.9682 2.9682 3.0800 3.0800 3.2883 3.2883 3.5400 3.5400 3.6240 3.6240 3.8784 3.8784 3.9687 3.9687 4.0607 4.0607 4.1164 4.1164 4.1973 4.1973 4.2314 4.2314 4.4730 4.4730 4.7096 4.7096 4.7761 4.7761 5.0308 5.0308 5.0610 5.0610 5.2644 5.2644 5.4832 5.4832 5.6513 5.6513 5.6782 5.6782 6.4489 6.4489 7.7037 7.7037 7.7883 7.7883 7.8594 7.8594 8.1370 8.1370 8.1500 8.1500 8.2185 8.2185 8.2408 8.2408 8.2793 8.2793 8.3621 8.3621 8.3805 8.3805 8.4242 8.4242 8.4956 8.4956 8.5767 8.5767 8.6422 8.6422 8.6696 8.6696 8.7092 8.7092 8.7578 8.7578 9.1954 9.1954 9.2278 9.2278 9.4258 9.4258 9.4556 9.4556 9.5343 9.5343 9.6150 9.6150 9.8056 9.8056 10.0603 10.0603 10.1446 10.1446 10.3644 10.3644 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 0.9994 0.9994 0.9782 0.9782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1424-0.0103 ( 6582 PWs) bands (ev): -12.8076 -12.8076 -12.7004 -12.7004 -11.6448 -11.6448 -11.5591 -11.5591 -11.4360 -11.4360 -11.3647 -11.3647 -10.6288 -10.6288 -10.1967 -10.1967 -10.1154 -10.1154 -9.7101 -9.7101 -0.4910 -0.4910 -0.2369 -0.2369 0.4112 0.4112 0.6699 0.6699 1.1416 1.1416 1.3266 1.3266 2.2090 2.2090 2.4829 2.4829 2.9261 2.9261 2.9697 2.9697 3.0407 3.0407 3.0466 3.0466 3.1020 3.1020 3.1987 3.1987 3.4234 3.4234 3.7609 3.7609 3.9675 3.9675 4.0376 4.0376 4.0905 4.0905 4.2349 4.2349 4.3558 4.3558 4.4644 4.4644 4.4803 4.4803 4.7095 4.7095 4.8262 4.8262 4.9659 4.9659 5.0564 5.0564 5.1741 5.1741 5.3991 5.3991 5.4991 5.4991 6.9332 6.9332 7.7804 7.7804 7.8385 7.8385 7.9061 7.9061 8.1283 8.1283 8.1754 8.1754 8.2909 8.2909 8.3132 8.3132 8.3323 8.3323 8.3507 8.3507 8.4278 8.4278 8.5272 8.5272 8.5743 8.5743 8.6003 8.6003 8.6659 8.6659 8.7252 8.7252 8.7816 8.7816 8.8126 8.8126 8.9235 8.9235 9.1677 9.1677 9.3618 9.3618 9.3979 9.3979 9.5850 9.5850 9.7188 9.7188 9.7967 9.7967 10.0170 10.0170 10.1446 10.1446 10.2651 10.2651 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 0.9980 0.9980 0.8869 0.8869 0.4447 0.4447 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 k = 0.0000 0.1424 0.0865 ( 6584 PWs) bands (ev): -12.7911 -12.7911 -12.7201 -12.7201 -11.6244 -11.6244 -11.5604 -11.5604 -11.4644 -11.4644 -11.3528 -11.3528 -10.6256 -10.6256 -10.2022 -10.2022 -10.1114 -10.1114 -9.7114 -9.7114 -0.4807 -0.4807 -0.2786 -0.2786 0.4882 0.4882 0.7219 0.7219 1.1260 1.1260 1.2333 1.2333 2.1937 2.1937 2.4839 2.4839 2.7454 2.7454 2.9371 2.9371 3.0163 3.0163 3.1207 3.1207 3.1502 3.1502 3.2944 3.2944 3.5235 3.5235 3.8265 3.8265 3.9406 3.9406 3.9652 3.9652 4.0874 4.0874 4.2517 4.2517 4.3452 4.3452 4.4660 4.4660 4.5585 4.5585 4.7079 4.7079 4.8030 4.8030 4.8935 4.8935 5.0591 5.0591 5.0901 5.0901 5.4803 5.4803 5.5030 5.5030 6.9327 6.9327 7.7756 7.7756 7.8639 7.8639 7.8893 7.8893 8.1101 8.1101 8.1748 8.1748 8.2993 8.2993 8.3288 8.3288 8.3435 8.3435 8.3729 8.3729 8.4466 8.4466 8.5123 8.5123 8.5203 8.5203 8.5580 8.5580 8.6623 8.6623 8.7393 8.7393 8.7785 8.7785 8.8421 8.8421 8.9038 8.9038 9.1728 9.1728 9.3741 9.3741 9.3849 9.3849 9.5815 9.5815 9.5994 9.5994 9.8813 9.8813 10.0630 10.0630 10.1635 10.1635 10.2385 10.2385 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 0.9943 0.9943 0.9077 0.9077 0.0838 0.0838 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 k = 0.0000 0.1424-0.1071 ( 6613 PWs) bands (ev): -12.7767 -12.7767 -12.7367 -12.7367 -11.6059 -11.6059 -11.5625 -11.5625 -11.4723 -11.4723 -11.3610 -11.3610 -10.6240 -10.6240 -10.2031 -10.2031 -10.1094 -10.1094 -9.7123 -9.7123 -0.4290 -0.4290 -0.3375 -0.3375 0.5088 0.5088 0.8018 0.8018 0.9431 0.9431 1.2968 1.2968 2.1935 2.1935 2.5732 2.5732 2.7439 2.7439 2.9323 2.9323 2.9517 2.9517 2.9856 2.9856 3.1437 3.1437 3.4088 3.4088 3.6129 3.6129 3.7766 3.7766 3.9515 3.9515 4.0182 4.0182 4.0882 4.0882 4.2210 4.2210 4.3820 4.3820 4.4712 4.4712 4.5293 4.5293 4.7734 4.7734 4.8403 4.8403 4.8491 4.8491 4.9485 4.9485 5.0872 5.0872 5.4622 5.4622 5.5003 5.5003 6.9325 6.9325 7.7838 7.7838 7.8522 7.8522 7.9083 7.9083 8.1541 8.1541 8.2076 8.2076 8.2727 8.2727 8.2871 8.2871 8.3340 8.3340 8.3657 8.3657 8.4016 8.4016 8.5034 8.5034 8.5596 8.5596 8.5833 8.5833 8.6695 8.6695 8.7730 8.7730 8.8081 8.8081 8.8328 8.8328 8.8511 8.8511 9.1960 9.1960 9.3411 9.3411 9.3683 9.3683 9.5484 9.5484 9.6074 9.6074 9.9362 9.9362 10.0663 10.0663 10.1221 10.1221 10.2853 10.2853 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 0.9365 0.9365 0.5278 0.5278 0.1533 0.1533 0.0452 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2847 0.0207 ( 6632 PWs) bands (ev): -12.7121 -12.7121 -12.6740 -12.6740 -11.6826 -11.6826 -11.6586 -11.6586 -11.4489 -11.4489 -11.3934 -11.3934 -10.4449 -10.4449 -10.3772 -10.3772 -10.0990 -10.0990 -9.7420 -9.7420 -0.2180 -0.2180 0.0252 0.0252 0.5924 0.5924 0.5934 0.5934 1.2498 1.2498 1.4074 1.4074 2.4701 2.4701 2.5275 2.5275 2.6434 2.6434 2.7364 2.7364 2.9102 2.9102 3.0044 3.0044 3.2161 3.2161 3.3623 3.3623 3.4919 3.4919 3.4984 3.4984 3.8107 3.8107 3.8288 3.8288 4.1551 4.1551 4.1741 4.1741 4.2066 4.2066 4.3746 4.3746 4.4969 4.4969 4.7800 4.7800 4.8455 4.8455 4.9103 4.9103 4.9389 4.9389 4.9698 4.9698 5.0247 5.0247 5.3303 5.3303 7.6872 7.6872 7.7369 7.7369 7.8714 7.8714 7.9250 7.9250 7.9452 7.9452 8.1776 8.1776 8.2567 8.2567 8.2743 8.2743 8.4058 8.4058 8.4075 8.4075 8.4408 8.4408 8.4538 8.4538 8.5227 8.5227 8.5421 8.5421 8.5997 8.5997 8.6895 8.6895 8.8179 8.8179 8.8977 8.8977 8.9538 8.9538 9.1713 9.1713 9.5740 9.5740 9.6625 9.6625 9.7125 9.7125 9.7139 9.7139 9.8695 9.8695 9.8926 9.8926 9.9389 9.9389 10.1609 10.1609 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 0.9999 0.9999 0.3524 0.3524 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 k = 0.0000-0.2847 0.1175 ( 6619 PWs) bands (ev): -12.7104 -12.7104 -12.6745 -12.6745 -11.6868 -11.6868 -11.6682 -11.6682 -11.4497 -11.4497 -11.3773 -11.3773 -10.4454 -10.4454 -10.3771 -10.3771 -10.1002 -10.1002 -9.7432 -9.7432 -0.2233 -0.2233 0.0118 0.0118 0.6134 0.6134 0.6519 0.6519 1.2085 1.2085 1.3928 1.3928 2.3401 2.3401 2.3738 2.3738 2.8248 2.8248 2.9103 2.9103 2.9696 2.9696 3.0035 3.0035 3.1996 3.1996 3.3617 3.3617 3.4948 3.4948 3.4976 3.4976 3.7441 3.7441 3.8927 3.8927 4.0319 4.0319 4.1574 4.1574 4.2083 4.2083 4.2858 4.2858 4.3415 4.3415 4.7580 4.7580 4.8280 4.8280 4.8897 4.8897 4.9759 4.9759 5.1490 5.1490 5.1903 5.1903 5.3333 5.3333 7.6908 7.6908 7.7341 7.7341 7.8603 7.8603 7.9347 7.9347 7.9462 7.9462 8.1347 8.1347 8.2452 8.2452 8.2737 8.2737 8.4064 8.4064 8.4190 8.4190 8.4382 8.4382 8.4609 8.4609 8.5073 8.5073 8.5590 8.5590 8.5844 8.5844 8.6908 8.6908 8.8301 8.8301 8.8938 8.8938 8.9525 8.9525 9.1705 9.1705 9.5417 9.5417 9.5762 9.5762 9.6073 9.6073 9.6989 9.6989 9.8365 9.8365 9.9471 9.9471 9.9600 9.9600 10.2729 10.2729 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 0.9998 0.9998 0.1815 0.1815 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 6575 PWs) bands (ev): -12.8079 -12.8079 -12.6861 -12.6861 -11.5907 -11.5907 -11.3907 -11.3907 -11.3638 -11.3638 -11.3397 -11.3397 -10.6619 -10.6619 -10.1164 -10.1164 -10.0788 -10.0788 -9.6653 -9.6653 -0.6488 -0.6488 -0.3837 -0.3837 0.4124 0.4124 0.7158 0.7158 1.1152 1.1152 1.3662 1.3662 2.1047 2.1047 2.4315 2.4315 2.5897 2.5897 2.7360 2.7360 2.8313 2.8313 3.0118 3.0118 3.0355 3.0355 3.4322 3.4322 3.6564 3.6564 3.8046 3.8046 3.8104 3.8104 3.8660 3.8660 3.9663 3.9663 4.0349 4.0349 4.0987 4.0987 4.1527 4.1527 4.4949 4.4949 4.5887 4.5887 4.6712 4.6712 5.0339 5.0339 5.1716 5.1716 5.2484 5.2484 5.5108 5.5108 5.5595 5.5595 6.8701 6.8701 7.8972 7.8972 7.9248 7.9248 8.0165 8.0165 8.1699 8.1699 8.1853 8.1853 8.2158 8.2158 8.2400 8.2400 8.2774 8.2774 8.3730 8.3730 8.4630 8.4630 8.5316 8.5316 8.5757 8.5757 8.6054 8.6054 8.6195 8.6195 8.6819 8.6819 8.7918 8.7918 8.9412 8.9412 9.1689 9.1689 9.3460 9.3460 9.3677 9.3677 9.4963 9.4963 9.5807 9.5807 9.6664 9.6664 9.8137 9.8137 9.9621 9.9621 10.2319 10.2319 10.3669 10.3669 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 0.9999 0.9999 0.7867 0.7867 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 = 0.1429-0.0000 0.0968 ( 6595 PWs) bands (ev): -12.7808 -12.7808 -12.7195 -12.7195 -11.5381 -11.5381 -11.4170 -11.4170 -11.3891 -11.3891 -11.3411 -11.3411 -10.6515 -10.6515 -10.1463 -10.1463 -10.0501 -10.0501 -9.6685 -9.6685 -0.5922 -0.5922 -0.4631 -0.4631 0.4934 0.4934 0.7554 0.7554 1.0834 1.0834 1.2280 1.2280 2.1976 2.1976 2.4484 2.4484 2.5468 2.5468 2.7111 2.7111 2.7845 2.7845 3.0118 3.0118 3.0493 3.0493 3.4877 3.4877 3.5833 3.5833 3.7461 3.7461 3.8082 3.8082 3.8661 3.8661 3.9853 3.9853 4.0631 4.0631 4.1206 4.1206 4.2777 4.2777 4.5245 4.5245 4.6193 4.6193 4.8330 4.8330 5.0709 5.0709 5.1011 5.1011 5.2065 5.2065 5.3354 5.3354 5.4943 5.4943 6.8681 6.8681 7.8919 7.8919 7.9548 7.9548 8.0120 8.0120 8.1584 8.1584 8.1814 8.1814 8.2243 8.2243 8.2465 8.2465 8.2977 8.2977 8.4107 8.4107 8.4459 8.4459 8.5232 8.5232 8.5463 8.5463 8.5805 8.5805 8.6393 8.6393 8.6931 8.6931 8.7898 8.7898 8.9124 8.9124 9.1795 9.1795 9.2831 9.2831 9.4308 9.4308 9.4992 9.4992 9.5787 9.5787 9.6025 9.6025 9.9455 9.9455 10.0108 10.0108 10.1612 10.1612 10.3393 10.3393 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 0.9998 0.9998 0.8106 0.8106 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 k = 0.1429 0.1424-0.0103 ( 6582 PWs) bands (ev): -12.7475 -12.7475 -12.6529 -12.6529 -11.5822 -11.5822 -11.5139 -11.5139 -11.4005 -11.4005 -11.3376 -11.3376 -10.5763 -10.5763 -10.1912 -10.1912 -10.0601 -10.0601 -9.6971 -9.6971 -0.4259 -0.4259 -0.1833 -0.1833 0.5124 0.5124 0.7223 0.7223 1.1579 1.1579 1.3319 1.3319 2.1250 2.1250 2.5405 2.5405 2.6051 2.6051 2.6172 2.6172 2.8606 2.8606 3.0002 3.0002 3.1132 3.1132 3.3063 3.3063 3.4516 3.4516 3.4994 3.4994 3.8520 3.8520 3.9407 3.9407 4.0184 4.0184 4.1748 4.1748 4.2123 4.2123 4.3204 4.3204 4.4364 4.4364 4.5314 4.5314 4.5911 4.5911 4.8101 4.8101 4.9482 4.9482 5.0461 5.0461 5.2656 5.2656 5.3790 5.3790 7.2870 7.2870 7.9530 7.9530 7.9752 7.9752 8.0192 8.0192 8.1135 8.1135 8.1327 8.1327 8.2372 8.2372 8.2945 8.2945 8.3489 8.3489 8.4176 8.4176 8.4365 8.4365 8.4810 8.4810 8.5731 8.5731 8.6016 8.6016 8.6697 8.6697 8.7413 8.7413 8.8052 8.8052 8.8710 8.8710 8.9053 8.9053 9.0786 9.0786 9.3075 9.3075 9.5039 9.5039 9.5945 9.5945 9.7716 9.7716 9.9272 9.9272 9.9566 9.9566 10.1097 10.1097 10.2716 10.2716 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 0.9935 0.9935 0.5796 0.5796 0.0108 0.0108 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1424 0.0865 ( 6588 PWs) bands (ev): -12.7323 -12.7323 -12.6706 -12.6706 -11.5643 -11.5643 -11.5145 -11.5145 -11.4268 -11.4268 -11.3269 -11.3269 -10.5731 -10.5731 -10.1951 -10.1951 -10.0576 -10.0576 -9.6985 -9.6985 -0.4104 -0.4104 -0.2230 -0.2230 0.5504 0.5504 0.7959 0.7959 1.1626 1.1626 1.2353 1.2353 2.1240 2.1240 2.4177 2.4177 2.6118 2.6118 2.7141 2.7141 2.7927 2.7927 3.0167 3.0167 3.1811 3.1811 3.2711 3.2711 3.3977 3.3977 3.6050 3.6050 3.8911 3.8911 3.9653 3.9653 4.0366 4.0366 4.1048 4.1048 4.1997 4.1997 4.2681 4.2681 4.4657 4.4657 4.5173 4.5173 4.7540 4.7540 4.7765 4.7765 4.8756 4.8756 5.0917 5.0917 5.1523 5.1523 5.4252 5.4252 7.2852 7.2852 7.9284 7.9284 7.9871 7.9871 8.0283 8.0283 8.1094 8.1094 8.1470 8.1470 8.2421 8.2421 8.3024 8.3024 8.3513 8.3513 8.4128 8.4128 8.4497 8.4497 8.4924 8.4924 8.5364 8.5364 8.5675 8.5675 8.6875 8.6875 8.7355 8.7355 8.7859 8.7859 8.8727 8.8727 8.9126 8.9126 9.0908 9.0908 9.2954 9.2954 9.5152 9.5152 9.6473 9.6473 9.7074 9.7074 9.7909 9.7909 10.0508 10.0508 10.2230 10.2230 10.2447 10.2447 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 0.9999 0.9999 0.9957 0.9957 0.8507 0.8507 0.0096 0.0096 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 k = 0.1429 0.1424-0.1071 ( 6582 PWs) bands (ev): -12.7202 -12.7202 -12.6843 -12.6843 -11.5507 -11.5507 -11.5152 -11.5152 -11.4316 -11.4316 -11.3346 -11.3346 -10.5721 -10.5721 -10.1958 -10.1958 -10.0558 -10.0558 -9.6994 -9.6994 -0.3548 -0.3548 -0.2849 -0.2849 0.5657 0.5657 0.8636 0.8636 1.0002 1.0002 1.2991 1.2991 2.1162 2.1162 2.4646 2.4646 2.6906 2.6906 2.7203 2.7203 2.7974 2.7974 2.8905 2.8905 3.0829 3.0829 3.3320 3.3320 3.3975 3.3975 3.6411 3.6411 3.9346 3.9346 3.9723 3.9723 4.0236 4.0236 4.1632 4.1632 4.2080 4.2080 4.3897 4.3897 4.4140 4.4140 4.4498 4.4498 4.6053 4.6053 4.8057 4.8057 4.9001 4.9001 5.0415 5.0415 5.2241 5.2241 5.4075 5.4075 7.2840 7.2840 7.9289 7.9289 7.9859 7.9859 8.0595 8.0595 8.0969 8.0969 8.1476 8.1476 8.2303 8.2303 8.2946 8.2946 8.3414 8.3414 8.4036 8.4036 8.4647 8.4647 8.4961 8.4961 8.5377 8.5377 8.5785 8.5785 8.7025 8.7025 8.7458 8.7458 8.8140 8.8140 8.8576 8.8576 8.8853 8.8853 9.0863 9.0863 9.2495 9.2495 9.5225 9.5225 9.5763 9.5763 9.7376 9.7376 9.8377 9.8377 10.0791 10.0791 10.1558 10.1558 10.2836 10.2836 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 0.9996 0.9996 0.9909 0.9909 0.4195 0.4195 0.0284 0.0284 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2847 0.0207 ( 6584 PWs) bands (ev): -12.6632 -12.6632 -12.6319 -12.6319 -11.6198 -11.6198 -11.5993 -11.5993 -11.4078 -11.4078 -11.3626 -11.3626 -10.4126 -10.4126 -10.3492 -10.3492 -10.0391 -10.0391 -9.7314 -9.7314 -0.1417 -0.1417 0.0514 0.0514 0.6175 0.6175 0.6244 0.6244 1.2452 1.2452 1.3771 1.3771 2.2826 2.2826 2.3216 2.3216 2.6234 2.6234 2.6670 2.6670 2.7405 2.7405 2.8289 2.8289 3.1189 3.1189 3.1839 3.1839 3.5097 3.5097 3.6410 3.6410 3.8065 3.8065 3.8614 3.8614 3.9987 3.9987 4.0614 4.0614 4.2808 4.2808 4.3584 4.3584 4.3868 4.3868 4.5203 4.5203 4.6220 4.6220 4.6738 4.6738 4.9285 4.9285 4.9786 4.9786 5.0096 5.0096 5.0496 5.0496 7.8819 7.8819 7.9264 7.9264 7.9613 7.9613 8.0111 8.0111 8.0897 8.0897 8.2185 8.2185 8.2349 8.2349 8.2932 8.2932 8.3346 8.3346 8.3469 8.3469 8.4369 8.4369 8.4754 8.4754 8.4923 8.4923 8.5586 8.5586 8.5987 8.5987 8.7245 8.7245 8.8080 8.8080 8.8365 8.8365 8.9075 8.9075 9.0462 9.0462 9.2414 9.2414 9.2730 9.2730 9.4974 9.4974 9.8170 9.8170 9.9261 9.9261 10.1221 10.1221 10.1478 10.1478 10.1625 10.1625 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 0.9981 0.9981 0.5293 0.5293 0.1219 0.1219 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2847 0.1175 ( 6600 PWs) bands (ev): -12.6617 -12.6617 -12.6325 -12.6325 -11.6233 -11.6233 -11.6076 -11.6076 -11.4095 -11.4095 -11.3484 -11.3484 -10.4125 -10.4125 -10.3487 -10.3487 -10.0403 -10.0403 -9.7327 -9.7327 -0.1499 -0.1499 0.0338 0.0338 0.6466 0.6466 0.6806 0.6806 1.2119 1.2119 1.3658 1.3658 2.2750 2.2750 2.3224 2.3224 2.4996 2.4996 2.5322 2.5322 2.8472 2.8472 2.9349 2.9349 3.1771 3.1771 3.2700 3.2700 3.5425 3.5425 3.6735 3.6735 3.7553 3.7553 3.8938 3.8938 3.9258 3.9258 4.0783 4.0783 4.1426 4.1426 4.1993 4.1993 4.4113 4.4113 4.4958 4.4958 4.5546 4.5546 4.7401 4.7401 4.9342 4.9342 4.9502 4.9502 5.1451 5.1451 5.1863 5.1863 7.8831 7.8831 7.9258 7.9258 7.9513 7.9513 7.9959 7.9959 8.0911 8.0911 8.1964 8.1964 8.2395 8.2395 8.3076 8.3076 8.3304 8.3304 8.3541 8.3541 8.4179 8.4179 8.4678 8.4678 8.4969 8.4969 8.5588 8.5588 8.5991 8.5991 8.7280 8.7280 8.8014 8.8014 8.8463 8.8463 8.9094 8.9094 9.0507 9.0507 9.2114 9.2114 9.2686 9.2686 9.4985 9.4985 9.7683 9.7683 9.8404 9.8404 10.0781 10.0781 10.1204 10.1204 10.3131 10.3131 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 0.9975 0.9975 0.6466 0.6466 0.0629 0.0629 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 k = 0.2857-0.0000-0.0000 ( 6575 PWs) bands (ev): -12.6497 -12.6497 -12.5635 -12.5635 -11.4361 -11.4361 -11.3334 -11.3334 -11.2944 -11.2944 -11.2796 -11.2796 -10.5154 -10.5154 -10.1289 -10.1289 -9.9591 -9.9591 -9.6340 -9.6340 -0.4967 -0.4967 -0.2455 -0.2455 0.7036 0.7036 0.9978 0.9978 1.1075 1.1075 1.4267 1.4267 1.5204 1.5204 1.6929 1.6929 2.2135 2.2135 2.3515 2.3515 2.9368 2.9368 2.9749 2.9749 3.1142 3.1142 3.2222 3.2222 3.3957 3.3957 3.4018 3.4018 3.6235 3.6235 3.6675 3.6675 3.8448 3.8448 3.8758 3.8758 3.8814 3.8814 4.2156 4.2156 4.3726 4.3726 4.4024 4.4024 4.4557 4.4557 4.5463 4.5463 4.6116 4.6116 5.1076 5.1076 5.1515 5.1515 5.2184 5.2184 7.3150 7.3150 7.9738 7.9738 8.0739 8.0739 8.1291 8.1291 8.2226 8.2226 8.2701 8.2701 8.3095 8.3095 8.3493 8.3493 8.3936 8.3936 8.4237 8.4237 8.4738 8.4738 8.5162 8.5162 8.5589 8.5589 8.6056 8.6056 8.6431 8.6431 8.7617 8.7617 8.8062 8.8062 9.0685 9.0685 9.3558 9.3558 9.4255 9.4255 9.5956 9.5956 9.6169 9.6169 9.6438 9.6438 9.7973 9.7973 9.8612 9.8612 9.9623 9.9623 9.9668 9.9668 10.0748 10.0748 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 0.9714 0.9714 0.5619 0.5619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.0968 ( 6578 PWs) bands (ev): -12.6297 -12.6297 -12.5865 -12.5865 -11.4028 -11.4028 -11.3333 -11.3333 -11.3216 -11.3216 -11.2852 -11.2852 -10.5102 -10.5102 -10.1369 -10.1369 -9.9516 -9.9516 -9.6365 -9.6365 -0.4390 -0.4390 -0.3127 -0.3127 0.7334 0.7334 1.0169 1.0169 1.0877 1.0877 1.3800 1.3800 1.5223 1.5223 1.6883 1.6883 2.2812 2.2812 2.3808 2.3808 2.7751 2.7751 2.9545 2.9545 3.1443 3.1443 3.2129 3.2129 3.4007 3.4007 3.4245 3.4245 3.6140 3.6140 3.6992 3.6992 3.7941 3.7941 3.9305 3.9305 4.0495 4.0495 4.0892 4.0892 4.2310 4.2310 4.3935 4.3935 4.6009 4.6009 4.6230 4.6230 4.7977 4.7977 5.0053 5.0053 5.0661 5.0661 5.1384 5.1384 7.3131 7.3131 7.9708 7.9708 8.0164 8.0164 8.1748 8.1748 8.2075 8.2075 8.2510 8.2510 8.3229 8.3229 8.3702 8.3702 8.4114 8.4114 8.4506 8.4506 8.4712 8.4712 8.5098 8.5098 8.5587 8.5587 8.5957 8.5957 8.6588 8.6588 8.7305 8.7305 8.8171 8.8171 9.0739 9.0739 9.2838 9.2838 9.4669 9.4669 9.5963 9.5963 9.6242 9.6242 9.6916 9.6916 9.8040 9.8040 9.8252 9.8252 9.8990 9.8990 10.0119 10.0119 10.0565 10.0565 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 0.9970 0.9970 0.3659 0.3659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1424-0.0103 ( 6560 PWs) bands (ev): -12.6083 -12.6083 -12.5435 -12.5435 -11.4373 -11.4373 -11.4089 -11.4089 -11.3185 -11.3185 -11.2750 -11.2750 -10.4555 -10.4555 -10.1811 -10.1811 -9.9329 -9.9329 -9.6672 -9.6672 -0.2949 -0.2949 -0.0690 -0.0690 0.7342 0.7342 0.8366 0.8366 1.1673 1.1673 1.3201 1.3201 1.4913 1.4913 1.7541 1.7541 2.3010 2.3010 2.5028 2.5028 2.8285 2.8285 2.9229 2.9229 3.0570 3.0570 3.1132 3.1132 3.3057 3.3057 3.3757 3.3757 3.5276 3.5276 3.8329 3.8329 3.8772 3.8772 3.9390 3.9390 4.0492 4.0492 4.1870 4.1870 4.2929 4.2929 4.3580 4.3580 4.4126 4.4126 4.5185 4.5185 4.5850 4.5850 5.0270 5.0270 5.0820 5.0820 5.1201 5.1201 7.5493 7.5493 7.9129 7.9129 8.0185 8.0185 8.0878 8.0878 8.2244 8.2244 8.2782 8.2782 8.3455 8.3455 8.3814 8.3814 8.4170 8.4170 8.4335 8.4335 8.4693 8.4693 8.5127 8.5127 8.5699 8.5699 8.6092 8.6092 8.6930 8.6930 8.7464 8.7464 8.8090 8.8090 8.8717 8.8717 9.1701 9.1701 9.2576 9.2576 9.3097 9.3097 9.3357 9.3357 9.4789 9.4789 9.8291 9.8291 9.8520 9.8520 10.0488 10.0488 10.1665 10.1665 10.2266 10.2266 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 0.9998 0.9998 0.9905 0.9905 0.5102 0.5102 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1424 0.0865 ( 6578 PWs) bands (ev): -12.5962 -12.5962 -12.5569 -12.5569 -11.4244 -11.4244 -11.4082 -11.4082 -11.3390 -11.3390 -11.2674 -11.2674 -10.4529 -10.4529 -10.1834 -10.1834 -9.9313 -9.9313 -9.6686 -9.6686 -0.2667 -0.2667 -0.1123 -0.1123 0.6819 0.6819 0.9642 0.9642 1.2143 1.2143 1.2359 1.2359 1.5539 1.5539 1.6594 1.6594 2.2934 2.2934 2.5353 2.5353 2.6980 2.6980 3.0219 3.0219 3.0464 3.0464 3.1176 3.1176 3.1891 3.1891 3.4824 3.4824 3.6787 3.6787 3.7381 3.7381 3.8104 3.8104 4.0198 4.0198 4.0515 4.0515 4.1015 4.1015 4.2629 4.2629 4.3149 4.3149 4.4481 4.4481 4.5968 4.5968 4.7731 4.7731 4.9137 4.9137 5.0160 5.0160 5.1103 5.1103 7.5469 7.5469 7.8702 7.8702 8.0850 8.0850 8.1319 8.1319 8.2127 8.2127 8.2629 8.2629 8.3337 8.3337 8.3652 8.3652 8.4065 8.4065 8.4363 8.4363 8.4571 8.4571 8.5117 8.5117 8.5783 8.5783 8.6059 8.6059 8.6890 8.6890 8.7346 8.7346 8.7974 8.7974 8.8962 8.8962 9.2088 9.2088 9.2527 9.2527 9.3158 9.3158 9.3339 9.3339 9.4617 9.4617 9.8257 9.8257 9.9002 9.9002 10.0368 10.0368 10.0795 10.0795 10.2190 10.2190 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 0.9999 0.9999 0.9960 0.9960 0.7101 0.7101 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 k = 0.2857 0.1424-0.1071 ( 6581 PWs) bands (ev): -12.5899 -12.5899 -12.5637 -12.5637 -11.4220 -11.4220 -11.4075 -11.4075 -11.3350 -11.3350 -11.2744 -11.2744 -10.4526 -10.4526 -10.1838 -10.1838 -9.9302 -9.9302 -9.6692 -9.6692 -0.2298 -0.2298 -0.1523 -0.1523 0.6850 0.6850 0.9922 0.9922 1.1132 1.1132 1.2912 1.2912 1.5116 1.5116 1.7545 1.7545 2.3170 2.3170 2.4645 2.4645 2.7204 2.7204 2.9574 2.9574 3.0173 3.0173 3.1117 3.1117 3.2151 3.2151 3.4520 3.4520 3.7019 3.7019 3.8469 3.8469 3.9473 3.9473 3.9701 3.9701 4.0601 4.0601 4.1744 4.1744 4.2001 4.2001 4.2217 4.2217 4.3953 4.3953 4.5268 4.5268 4.7173 4.7173 4.9564 4.9564 5.0850 5.0850 5.1407 5.1407 7.5462 7.5462 7.8834 7.8834 8.0500 8.0500 8.0677 8.0677 8.2465 8.2465 8.2938 8.2938 8.3336 8.3336 8.3569 8.3569 8.4295 8.4295 8.4600 8.4600 8.4711 8.4711 8.5069 8.5069 8.5453 8.5453 8.6146 8.6146 8.6940 8.6940 8.7425 8.7425 8.8180 8.8180 8.8648 8.8648 9.1621 9.1621 9.2362 9.2362 9.2973 9.2973 9.3302 9.3302 9.4857 9.4857 9.8190 9.8190 9.8548 9.8548 10.0453 10.0453 10.1253 10.1253 10.2403 10.2403 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 0.9998 0.9998 0.9928 0.9928 0.3507 0.3507 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2847 0.0207 ( 6564 PWs) bands (ev): -12.5506 -12.5506 -12.5351 -12.5351 -11.4722 -11.4722 -11.4603 -11.4603 -11.3126 -11.3126 -11.2937 -11.2937 -10.3418 -10.3418 -10.2887 -10.2887 -9.8986 -9.8986 -9.7085 -9.7085 0.0333 0.0333 0.1087 0.1087 0.6333 0.6333 0.6645 0.6645 1.1896 1.1896 1.2898 1.2898 1.6638 1.6638 1.6900 1.6900 2.4015 2.4015 2.5607 2.5607 2.7255 2.7255 2.7973 2.7973 2.9287 2.9287 2.9858 2.9858 3.3995 3.3995 3.4330 3.4330 3.5190 3.5190 3.7671 3.7671 3.8126 3.8126 3.9135 3.9135 4.1635 4.1635 4.2030 4.2030 4.2676 4.2676 4.3074 4.3074 4.5053 4.5053 4.6347 4.6347 4.6634 4.6634 4.8715 4.8715 4.9252 4.9252 4.9726 4.9726 7.8692 7.8692 7.8843 7.8843 8.0347 8.0347 8.0549 8.0549 8.1759 8.1759 8.2648 8.2648 8.3696 8.3696 8.3939 8.3939 8.4303 8.4303 8.4596 8.4596 8.4847 8.4847 8.5169 8.5169 8.5550 8.5550 8.5669 8.5669 8.6283 8.6283 8.7382 8.7382 8.7644 8.7644 8.8628 8.8628 8.9709 8.9709 8.9994 8.9994 9.0643 9.0643 9.1003 9.1003 9.4447 9.4447 9.8157 9.8157 9.9851 9.9851 10.1514 10.1514 10.1889 10.1889 10.2916 10.2916 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 0.9948 0.9948 0.9653 0.9653 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2847 0.1175 ( 6571 PWs) bands (ev): -12.5494 -12.5494 -12.5358 -12.5358 -11.4740 -11.4740 -11.4655 -11.4655 -11.3163 -11.3163 -11.2831 -11.2831 -10.3410 -10.3410 -10.2884 -10.2884 -9.8992 -9.8992 -9.7095 -9.7095 0.0172 0.0172 0.0833 0.0833 0.6762 0.6762 0.7052 0.7052 1.1860 1.1860 1.2915 1.2915 1.6788 1.6788 1.7143 1.7143 2.2921 2.2921 2.3994 2.3994 2.7230 2.7230 2.7812 2.7812 3.0560 3.0560 3.1130 3.1130 3.3444 3.3444 3.4190 3.4190 3.7107 3.7107 3.7484 3.7484 3.7849 3.7849 3.9153 3.9153 4.1246 4.1246 4.1681 4.1681 4.1950 4.1950 4.2276 4.2276 4.5429 4.5429 4.5791 4.5791 4.6176 4.6176 4.9459 4.9459 4.9736 4.9736 5.0345 5.0345 7.8515 7.8515 7.8928 7.8928 8.0445 8.0445 8.1109 8.1109 8.1529 8.1529 8.2322 8.2322 8.3556 8.3556 8.3943 8.3943 8.4439 8.4439 8.4563 8.4563 8.4899 8.4899 8.5120 8.5120 8.5504 8.5504 8.5764 8.5764 8.6142 8.6142 8.7372 8.7372 8.7642 8.7642 8.8508 8.8508 8.9596 8.9596 9.0294 9.0294 9.0684 9.0684 9.0965 9.0965 9.4467 9.4467 9.8057 9.8057 9.9196 9.9196 10.1260 10.1260 10.1890 10.1890 10.3003 10.3003 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 0.9951 0.9951 0.9658 0.9658 0.0462 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 6572 PWs) bands (ev): -12.5160 -12.5160 -12.4615 -12.4615 -11.3095 -11.3095 -11.2850 -11.2850 -11.2454 -11.2454 -11.2210 -11.2210 -10.3911 -10.3911 -10.1402 -10.1402 -9.8603 -9.8603 -9.6091 -9.6091 -0.4235 -0.4235 -0.1289 -0.1289 0.8317 0.8317 0.9473 0.9473 1.0840 1.0840 1.1039 1.1039 1.2153 1.2153 1.5564 1.5564 1.6196 1.6196 2.4614 2.4614 2.8137 2.8137 2.8319 2.8319 2.8890 2.8890 3.0851 3.0851 3.2377 3.2377 3.5194 3.5194 3.6282 3.6282 3.7431 3.7431 3.7459 3.7459 3.8561 3.8561 3.9059 3.9059 4.0825 4.0825 4.1852 4.1852 4.3402 4.3402 4.3716 4.3716 4.4136 4.4136 4.6083 4.6083 4.6762 4.6762 4.8535 4.8535 5.0598 5.0598 7.2843 7.2843 7.9531 7.9531 8.0507 8.0507 8.1919 8.1919 8.2458 8.2458 8.2754 8.2754 8.3299 8.3299 8.4521 8.4521 8.4830 8.4830 8.5020 8.5020 8.5468 8.5468 8.6073 8.6073 8.6275 8.6275 8.6890 8.6890 8.7210 8.7210 8.7624 8.7624 8.7808 8.7808 8.8231 8.8231 9.1363 9.1363 9.4008 9.4008 9.5352 9.5352 9.5730 9.5730 9.6871 9.6871 9.7612 9.7612 9.8619 9.8619 9.9107 9.9107 10.1780 10.1780 10.2529 10.2529 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 0.9999 0.9999 0.9985 0.9985 0.9698 0.9698 0.8922 0.8922 0.2699 0.2699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.0968 ( 6565 PWs) bands (ev): -12.5030 -12.5030 -12.4757 -12.4757 -11.2934 -11.2934 -11.2844 -11.2844 -11.2476 -11.2476 -11.2346 -11.2346 -10.3896 -10.3896 -10.1431 -10.1431 -9.8575 -9.8575 -9.6104 -9.6104 -0.3724 -0.3724 -0.1965 -0.1965 0.8497 0.8497 0.9477 0.9477 1.0523 1.0523 1.1261 1.1261 1.2485 1.2485 1.5196 1.5196 1.6694 1.6694 2.4641 2.4641 2.5204 2.5204 2.8296 2.8296 3.0699 3.0699 3.0805 3.0805 3.3642 3.3642 3.5253 3.5253 3.6195 3.6195 3.7407 3.7407 3.7513 3.7513 3.8736 3.8736 3.9407 3.9407 4.0666 4.0666 4.1801 4.1801 4.2385 4.2385 4.3757 4.3757 4.4707 4.4707 4.6018 4.6018 4.7371 4.7371 4.8554 4.8554 4.9481 4.9481 7.3039 7.3039 7.9314 7.9314 8.0569 8.0569 8.1556 8.1556 8.2563 8.2563 8.3069 8.3069 8.3423 8.3423 8.4586 8.4586 8.4990 8.4990 8.5103 8.5103 8.5313 8.5313 8.6116 8.6116 8.6297 8.6297 8.6814 8.6814 8.7187 8.7187 8.7457 8.7457 8.7818 8.7818 8.8152 8.8152 9.1180 9.1180 9.3702 9.3702 9.5447 9.5447 9.6491 9.6491 9.6871 9.6871 9.7786 9.7786 9.7864 9.7864 9.9410 9.9410 10.1447 10.1447 10.3032 10.3032 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 0.9999 0.9999 0.9987 0.9987 0.9909 0.9909 0.8855 0.8855 0.3984 0.3984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1424-0.0103 ( 6559 PWs) bands (ev): -12.4926 -12.4926 -12.4529 -12.4529 -11.3218 -11.3218 -11.3167 -11.3167 -11.2507 -11.2507 -11.2204 -11.2204 -10.3557 -10.3557 -10.1758 -10.1758 -9.8291 -9.8291 -9.6407 -9.6407 -0.2198 -0.2198 0.0200 0.0200 0.8397 0.8397 0.8848 0.8848 0.9423 0.9423 1.1354 1.1354 1.2001 1.2001 1.2999 1.2999 2.0730 2.0730 2.5349 2.5349 2.6060 2.6060 2.7545 2.7545 2.7872 2.7872 3.0070 3.0070 3.1084 3.1084 3.3589 3.3589 3.5774 3.5774 3.7648 3.7648 3.8166 3.8166 3.9116 3.9116 4.0335 4.0335 4.1119 4.1119 4.1308 4.1308 4.2325 4.2325 4.4040 4.4040 4.5210 4.5210 4.5726 4.5726 4.7647 4.7647 4.8946 4.8946 4.9895 4.9895 7.4539 7.4539 7.9179 7.9179 7.9983 7.9983 8.0831 8.0831 8.1867 8.1867 8.3203 8.3203 8.4033 8.4033 8.4364 8.4364 8.4640 8.4640 8.4956 8.4956 8.5231 8.5231 8.6314 8.6314 8.6427 8.6427 8.6719 8.6719 8.6937 8.6937 8.7273 8.7273 8.7703 8.7703 8.7962 8.7962 9.1703 9.1703 9.4047 9.4047 9.4498 9.4498 9.5142 9.5142 9.6687 9.6687 9.6879 9.6879 9.9387 9.9387 9.9860 9.9860 10.0819 10.0819 10.2619 10.2619 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 0.9998 0.9998 0.9976 0.9976 0.9473 0.9473 0.7282 0.7282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1424 0.0865 ( 6554 PWs) bands (ev): -12.4829 -12.4829 -12.4632 -12.4632 -11.3203 -11.3203 -11.3087 -11.3087 -11.2627 -11.2627 -11.2174 -11.2174 -10.3546 -10.3546 -10.1772 -10.1772 -9.8277 -9.8277 -9.6416 -9.6416 -0.1888 -0.1888 -0.0322 -0.0322 0.7757 0.7757 0.9802 0.9802 1.0467 1.0467 1.0566 1.0566 1.1933 1.1933 1.3093 1.3093 2.0311 2.0311 2.4458 2.4458 2.6084 2.6084 2.7937 2.7937 2.8038 2.8038 2.9763 2.9763 3.1391 3.1391 3.4074 3.4074 3.6677 3.6677 3.7106 3.7106 3.7821 3.7821 3.8725 3.8725 4.0538 4.0538 4.0790 4.0790 4.1809 4.1809 4.1919 4.1919 4.4436 4.4436 4.5102 4.5102 4.7288 4.7288 4.7734 4.7734 4.8276 4.8276 4.8752 4.8752 7.4557 7.4557 7.8921 7.8921 8.0110 8.0110 8.1456 8.1456 8.2338 8.2338 8.2582 8.2582 8.3579 8.3579 8.4452 8.4452 8.4656 8.4656 8.5163 8.5163 8.5404 8.5404 8.6265 8.6265 8.6433 8.6433 8.6720 8.6720 8.7019 8.7019 8.7209 8.7209 8.7601 8.7601 8.7794 8.7794 9.1727 9.1727 9.4231 9.4231 9.4624 9.4624 9.5280 9.5280 9.6992 9.6992 9.7637 9.7637 9.8197 9.8197 9.9675 9.9675 10.0473 10.0473 10.2506 10.2506 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 0.9996 0.9996 0.9985 0.9985 0.9744 0.9744 0.9020 0.9020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1424-0.1071 ( 6564 PWs) bands (ev): -12.4831 -12.4831 -12.4631 -12.4631 -11.3202 -11.3202 -11.3133 -11.3133 -11.2512 -11.2512 -11.2244 -11.2244 -10.3545 -10.3545 -10.1774 -10.1774 -9.8275 -9.8275 -9.6418 -9.6418 -0.1899 -0.1899 -0.0277 -0.0277 0.7675 0.7675 0.8923 0.8923 1.0425 1.0425 1.1855 1.1855 1.2060 1.2060 1.2924 1.2924 2.0557 2.0557 2.3279 2.3279 2.5775 2.5775 2.7928 2.7928 2.8405 2.8405 3.0449 3.0449 3.1269 3.1269 3.3638 3.3638 3.6641 3.6641 3.7606 3.7606 3.8299 3.8299 3.8991 3.8991 4.0511 4.0511 4.1330 4.1330 4.1940 4.1940 4.2581 4.2581 4.3472 4.3472 4.3971 4.3971 4.5691 4.5691 4.7811 4.7811 4.8447 4.8447 5.0180 5.0180 7.4775 7.4775 7.9548 7.9548 7.9955 7.9955 8.0686 8.0686 8.1781 8.1781 8.3008 8.3008 8.4205 8.4205 8.4391 8.4391 8.4653 8.4653 8.4999 8.4999 8.5243 8.5243 8.6357 8.6357 8.6519 8.6519 8.6621 8.6621 8.6918 8.6918 8.7234 8.7234 8.7591 8.7591 8.7883 8.7883 9.1569 9.1569 9.3852 9.3852 9.4466 9.4466 9.5028 9.5028 9.6443 9.6443 9.6860 9.6860 9.9378 9.9378 10.0141 10.0141 10.1101 10.1101 10.3360 10.3360 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 0.9998 0.9998 0.9982 0.9982 0.9762 0.9762 0.8271 0.8271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2847 0.0207 ( 6548 PWs) bands (ev): -12.4573 -12.4573 -12.4550 -12.4550 -11.3461 -11.3461 -11.3421 -11.3421 -11.2383 -11.2383 -11.2329 -11.2329 -10.2880 -10.2880 -10.2437 -10.2437 -9.7795 -9.7795 -9.6908 -9.6908 0.1650 0.1650 0.1792 0.1792 0.5841 0.5841 0.6508 0.6508 0.9657 0.9657 1.1694 1.1694 1.2478 1.2478 1.2942 1.2942 2.4524 2.4524 2.5086 2.5086 2.5692 2.5692 2.6042 2.6042 2.7603 2.7603 2.7644 2.7644 2.9806 2.9806 3.1857 3.1857 3.5706 3.5706 3.6707 3.6707 3.7985 3.7985 3.9485 3.9485 4.0520 4.0520 4.1420 4.1420 4.1566 4.1566 4.2039 4.2039 4.5329 4.5329 4.6276 4.6276 4.6891 4.6891 4.7289 4.7289 4.8977 4.8977 4.9192 4.9192 7.7570 7.7570 7.8314 7.8314 7.9179 7.9179 7.9706 7.9706 8.1267 8.1267 8.3383 8.3383 8.3812 8.3812 8.4433 8.4433 8.4629 8.4629 8.5035 8.5035 8.5275 8.5275 8.5731 8.5731 8.6513 8.6513 8.6671 8.6671 8.6962 8.6962 8.7145 8.7145 8.7608 8.7608 8.7770 8.7770 9.2606 9.2606 9.2661 9.2661 9.4212 9.4212 9.4536 9.4536 9.5464 9.5464 9.7067 9.7067 9.9671 9.9671 10.0381 10.0381 10.1373 10.1373 10.1699 10.1699 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 0.9998 0.9998 0.9991 0.9991 0.9730 0.9730 0.9167 0.9167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2847 0.1175 ( 6558 PWs) bands (ev): -12.4566 -12.4566 -12.4555 -12.4555 -11.3466 -11.3466 -11.3445 -11.3445 -11.2390 -11.2390 -11.2293 -11.2293 -10.2875 -10.2875 -10.2440 -10.2440 -9.7793 -9.7793 -9.6912 -9.6912 0.1306 0.1306 0.1550 0.1550 0.6357 0.6357 0.6707 0.6707 0.9828 0.9828 1.1885 1.1885 1.2622 1.2622 1.3114 1.3114 2.2987 2.2987 2.3880 2.3880 2.5031 2.5031 2.5983 2.5983 2.7856 2.7856 2.9300 2.9300 2.9976 2.9976 3.3095 3.3095 3.6708 3.6708 3.7009 3.7009 3.7372 3.7372 3.7762 3.7762 4.0383 4.0383 4.1470 4.1470 4.1928 4.1928 4.3152 4.3152 4.4531 4.4531 4.5664 4.5664 4.6686 4.6686 4.7233 4.7233 4.8761 4.8761 4.9969 4.9969 7.7806 7.7806 7.8760 7.8760 7.8961 7.8961 7.9546 7.9546 8.1708 8.1708 8.3026 8.3026 8.3815 8.3815 8.4447 8.4447 8.4772 8.4772 8.5011 8.5011 8.5202 8.5202 8.5537 8.5537 8.6469 8.6469 8.6776 8.6776 8.6906 8.6906 8.7143 8.7143 8.7578 8.7578 8.7774 8.7774 9.2629 9.2629 9.2695 9.2695 9.4432 9.4432 9.4544 9.4544 9.5351 9.5351 9.7113 9.7113 9.8868 9.8868 10.0315 10.0315 10.1604 10.1604 10.1965 10.1965 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 0.9999 0.9999 0.9998 0.9998 0.9991 0.9991 0.9783 0.9783 0.9140 0.9140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.8096 ev ! total energy = -704.16181817 Ry Harris-Foulkes estimate = -704.16181817 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.90021820 Ry hartree contribution = 150.40042914 Ry xc contribution = -264.44143496 Ry ewald contribution = -494.21922088 Ry smearing contrib. (-TS) = -0.00137327 Ry convergence has been achieved in 37 iterations Writing output data file Fe3BO5.save init_run : 5.77s CPU 5.89s WALL ( 1 calls) electrons : 446.55s CPU 451.26s WALL ( 1 calls) Called by init_run: wfcinit : 5.02s CPU 5.09s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 384.72s CPU 388.74s WALL ( 37 calls) sum_band : 56.88s CPU 57.49s WALL ( 37 calls) v_of_rho : 0.23s CPU 0.22s WALL ( 38 calls) v_h : 0.03s CPU 0.02s WALL ( 38 calls) v_xc : 0.20s CPU 0.20s WALL ( 38 calls) newd : 4.51s CPU 4.53s WALL ( 38 calls) mix_rho : 0.20s CPU 0.20s WALL ( 37 calls) Called by c_bands: init_us_2 : 1.15s CPU 1.22s WALL ( 2100 calls) cegterg : 367.52s CPU 371.14s WALL ( 1036 calls) Called by sum_band: sum_band:bec : 9.36s CPU 9.38s WALL ( 1036 calls) addusdens : 2.73s CPU 2.76s WALL ( 37 calls) Called by *egterg: h_psi : 194.49s CPU 196.75s WALL ( 3943 calls) s_psi : 29.02s CPU 29.02s WALL ( 3943 calls) g_psi : 0.45s CPU 0.45s WALL ( 2879 calls) cdiaghg : 98.62s CPU 99.94s WALL ( 3915 calls) cegterg:over : 16.50s CPU 16.33s WALL ( 2879 calls) cegterg:upda : 13.08s CPU 12.99s WALL ( 2879 calls) cegterg:last : 6.14s CPU 6.03s WALL ( 1050 calls) cdiaghg:chol : 5.98s CPU 6.19s WALL ( 3915 calls) cdiaghg:inve : 4.70s CPU 4.76s WALL ( 3915 calls) cdiaghg:para : 8.50s CPU 8.45s WALL ( 7830 calls) Called by h_psi: h_psi:vloc : 136.46s CPU 138.34s WALL ( 3943 calls) h_psi:vnl : 57.20s CPU 57.56s WALL ( 3943 calls) add_vuspsi : 29.42s CPU 29.43s WALL ( 3943 calls) General routines calbec : 39.74s CPU 40.13s WALL ( 4979 calls) fft : 0.44s CPU 0.42s WALL ( 1162 calls) ffts : 0.06s CPU 0.06s WALL ( 300 calls) fftw : 153.89s CPU 156.04s WALL ( 1594948 calls) interpolate : 0.15s CPU 0.18s WALL ( 300 calls) Parallel routines fft_scatter : 56.18s CPU 57.07s WALL ( 1596410 calls) PWSCF : 7m38.12s CPU 7m44.76s WALL This run was terminated on: 14:30:40 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=