Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:54: 8 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 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 59 33 9 3165 1330 201 Max 60 34 10 3172 1348 206 Sum 2147 1209 341 114061 48155 7303 bravais-lattice index = 14 lattice parameter (alat) = 8.5983 a.u. unit-cell volume = 1141.7807 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 8.598253 celldm(2)= 1.116484 celldm(3)= 1.608791 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.116484 0.000000 ) a(3) = ( 0.000000 0.000000 1.608791 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.895669 -0.000000 ) b(3) = ( 0.000000 0.000000 0.621585 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Fe 8.00 55.84500 Fe( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8043956 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5582418 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8043956 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5582418 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8043956 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5582418 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8043956 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5582418 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2071949), wk = 0.0333333 k( 3) = ( 0.0000000 0.2239173 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2239173 0.2071949), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4478346 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4478346 0.2071949), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2071949), wk = 0.0666667 k( 9) = ( 0.2000000 0.2239173 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2239173 0.2071949), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4478346 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4478346 0.2071949), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2071949), wk = 0.0666667 k( 15) = ( 0.4000000 0.2239173 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2239173 0.2071949), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4478346 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4478346 0.2071949), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 114061 G-vectors FFT dimensions: ( 50, 60, 80) Smooth grid: 48155 G-vectors FFT dimensions: ( 40, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 350, 134) NL pseudopotentials 1.24 Mb ( 175, 464) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 3167) G-vector shells 0.01 Mb ( 1575) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 350, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.90 Mb ( 464, 2, 134) Arrays for rho mixing 1.10 Mb ( 9000, 8) Initial potential from superposition of free atoms starting charge 111.99341, renormalised to 112.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 14.5 secs total energy = -781.05397189 Ry Harris-Foulkes estimate = -784.36297791 Ry estimated scf accuracy < 4.09372136 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.2 secs total energy = -777.91891504 Ry Harris-Foulkes estimate = -790.06051054 Ry estimated scf accuracy < 46.98520874 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 5.0 total cpu time spent up to now is 43.6 secs total energy = -780.37484512 Ry Harris-Foulkes estimate = -788.37111917 Ry estimated scf accuracy < 88.30665366 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 4.2 total cpu time spent up to now is 56.0 secs total energy = -783.60056208 Ry Harris-Foulkes estimate = -783.68802141 Ry estimated scf accuracy < 0.74363014 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 1.3 total cpu time spent up to now is 62.6 secs total energy = -783.61792902 Ry Harris-Foulkes estimate = -783.63460970 Ry estimated scf accuracy < 0.12122252 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.1 total cpu time spent up to now is 70.4 secs total energy = -783.63309870 Ry Harris-Foulkes estimate = -783.63444639 Ry estimated scf accuracy < 0.01253927 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 5.3 total cpu time spent up to now is 86.2 secs total energy = -783.63965499 Ry Harris-Foulkes estimate = -783.64145822 Ry estimated scf accuracy < 0.00988957 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 92.7 secs total energy = -783.63915932 Ry Harris-Foulkes estimate = -783.63998289 Ry estimated scf accuracy < 0.00252238 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 3.6 total cpu time spent up to now is 104.4 secs total energy = -783.63970289 Ry Harris-Foulkes estimate = -783.64009645 Ry estimated scf accuracy < 0.00199142 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 2.0 total cpu time spent up to now is 111.4 secs total energy = -783.63983387 Ry Harris-Foulkes estimate = -783.63984312 Ry estimated scf accuracy < 0.00003881 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 4.1 total cpu time spent up to now is 125.9 secs total energy = -783.63987328 Ry Harris-Foulkes estimate = -783.63987496 Ry estimated scf accuracy < 0.00000999 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 132.2 secs total energy = -783.63987203 Ry Harris-Foulkes estimate = -783.63987360 Ry estimated scf accuracy < 0.00000573 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 141.0 secs total energy = -783.63987316 Ry Harris-Foulkes estimate = -783.63987332 Ry estimated scf accuracy < 0.00000086 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-10, avg # of iterations = 1.7 total cpu time spent up to now is 147.7 secs total energy = -783.63987311 Ry Harris-Foulkes estimate = -783.63987321 Ry estimated scf accuracy < 0.00000040 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 3.2 total cpu time spent up to now is 156.7 secs total energy = -783.63987320 Ry Harris-Foulkes estimate = -783.63987321 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 1.3 total cpu time spent up to now is 163.2 secs total energy = -783.63987320 Ry Harris-Foulkes estimate = -783.63987320 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 2.8 total cpu time spent up to now is 171.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6023 PWs) bands (ev): -0.5997 -0.5997 0.2654 0.2654 1.4956 1.4956 2.2169 2.2169 5.2567 5.2567 5.9279 5.9279 6.2862 6.2862 6.2900 6.2900 6.3466 6.3466 6.7048 6.7048 7.0131 7.0131 7.5042 7.5042 7.9240 7.9240 8.0764 8.0764 8.3340 8.3340 8.4954 8.4954 8.6850 8.6850 8.7133 8.7133 8.9589 8.9589 9.1266 9.1266 9.1558 9.1558 9.2153 9.2153 9.2728 9.2728 9.4626 9.4626 9.5325 9.5325 9.5706 9.5706 10.0685 10.0685 10.1034 10.1034 10.1564 10.1564 10.1611 10.1611 10.2479 10.2479 10.3314 10.3314 10.3443 10.3443 10.3798 10.3798 10.5485 10.5485 10.6186 10.6186 10.6793 10.6793 10.7768 10.7768 10.9190 10.9190 11.0036 11.0036 11.0159 11.0159 11.0222 11.0222 11.1055 11.1055 11.1620 11.1620 11.2329 11.2329 11.3554 11.3554 11.3866 11.3866 11.3868 11.3868 11.5601 11.5601 11.6553 11.6553 11.7094 11.7094 11.8445 11.8445 11.9260 11.9260 11.9266 11.9266 11.9780 11.9780 12.0819 12.0819 12.0942 12.0942 12.1296 12.1296 12.3369 12.3369 12.4600 12.4600 12.4893 12.4893 12.6579 12.6579 12.6720 12.6720 12.7314 12.7314 12.7878 12.7878 12.9751 12.9751 13.0342 13.0342 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 0.8304 0.8304 0.6645 0.6645 0.1286 0.1286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2072 ( 6016 PWs) bands (ev): -0.4165 -0.4165 0.0092 0.0092 1.6478 1.6478 2.0024 2.0024 5.7158 5.7158 5.9971 5.9971 6.1524 6.1524 6.4674 6.4674 6.5653 6.5653 6.7670 6.7670 7.2439 7.2439 7.2539 7.2539 7.4502 7.4502 7.8448 7.8448 7.8953 7.8953 8.1279 8.1279 8.7022 8.7022 8.9556 8.9556 9.0192 9.0192 9.0313 9.0313 9.0690 9.0690 9.1490 9.1490 9.3024 9.3024 9.4182 9.4182 9.6075 9.6075 9.8085 9.8085 9.9678 9.9678 10.0506 10.0506 10.2290 10.2290 10.3455 10.3455 10.3614 10.3614 10.4226 10.4226 10.4276 10.4276 10.5360 10.5360 10.6405 10.6405 10.7977 10.7977 10.8361 10.8361 10.8807 10.8807 10.9026 10.9026 10.9477 10.9477 10.9619 10.9619 10.9700 10.9700 11.1024 11.1024 11.1268 11.1268 11.1537 11.1537 11.2680 11.2680 11.3167 11.3167 11.3674 11.3674 11.4792 11.4792 11.5405 11.5405 11.6534 11.6534 11.7473 11.7473 11.7611 11.7611 11.9438 11.9438 11.9646 11.9646 12.0306 12.0306 12.1023 12.1023 12.1714 12.1714 12.3172 12.3172 12.4121 12.4121 12.5450 12.5450 12.5659 12.5659 12.6323 12.6323 12.8654 12.8654 12.9854 12.9854 12.9920 12.9920 13.0852 13.0852 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 0.9953 0.9953 0.5236 0.5236 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2239-0.0000 ( 6013 PWs) bands (ev): -0.3633 -0.3633 0.4740 0.4740 1.0776 1.0776 1.8011 1.8011 5.4777 5.4777 6.2607 6.2607 6.3379 6.3379 6.3720 6.3720 6.7158 6.7158 6.9195 6.9195 7.0258 7.0258 7.5113 7.5113 7.9650 7.9650 8.0691 8.0691 8.2496 8.2496 8.2870 8.2870 8.4745 8.4745 8.6460 8.6460 8.7880 8.7880 8.9086 8.9086 9.0385 9.0385 9.2208 9.2208 9.3922 9.3922 9.5072 9.5072 9.6309 9.6309 9.7276 9.7276 9.8684 9.8684 9.8919 9.8919 10.1212 10.1212 10.1792 10.1792 10.2183 10.2183 10.2739 10.2739 10.3296 10.3296 10.4510 10.4510 10.5116 10.5116 10.5195 10.5195 10.6565 10.6565 10.7092 10.7092 10.7348 10.7348 10.9312 10.9312 10.9429 10.9429 11.0722 11.0722 11.1497 11.1497 11.3486 11.3486 11.3731 11.3731 11.4442 11.4442 11.5085 11.5085 11.6216 11.6216 11.6272 11.6272 11.6853 11.6853 11.7310 11.7310 11.8236 11.8236 11.8760 11.8760 11.9126 11.9126 12.0706 12.0706 12.1322 12.1322 12.1714 12.1714 12.2283 12.2283 12.2681 12.2681 12.4236 12.4236 12.4305 12.4305 12.5810 12.5810 12.5970 12.5970 12.6011 12.6011 12.7148 12.7148 12.8511 12.8511 13.0357 13.0357 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 0.9184 0.9184 0.1085 0.1085 0.0068 0.0068 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 k = 0.0000 0.2239 0.2072 ( 6018 PWs) bands (ev): -0.1854 -0.1854 0.2267 0.2267 1.2313 1.2313 1.5875 1.5875 5.9419 5.9419 6.4183 6.4183 6.5302 6.5302 6.6109 6.6109 6.7272 6.7272 6.7669 6.7669 7.2089 7.2089 7.2561 7.2561 7.5103 7.5103 7.8011 7.8011 7.8868 7.8868 8.0866 8.0866 8.4534 8.4534 8.5564 8.5564 8.7289 8.7289 8.7688 8.7688 9.1389 9.1389 9.2509 9.2509 9.4720 9.4720 9.5727 9.5727 9.7868 9.7868 9.8213 9.8213 9.9090 9.9090 9.9681 9.9681 10.0784 10.0784 10.1349 10.1349 10.2903 10.2903 10.3450 10.3450 10.4264 10.4264 10.4413 10.4413 10.5973 10.5973 10.6256 10.6256 10.6412 10.6412 10.7540 10.7540 10.8065 10.8065 10.8520 10.8520 10.9441 10.9441 11.0940 11.0940 11.1045 11.1045 11.3394 11.3394 11.3966 11.3966 11.4194 11.4194 11.4561 11.4561 11.4727 11.4727 11.5068 11.5068 11.5585 11.5585 11.7338 11.7338 11.8172 11.8172 11.8500 11.8500 11.9882 11.9882 12.0327 12.0327 12.0914 12.0914 12.1074 12.1074 12.1712 12.1712 12.2760 12.2760 12.3807 12.3807 12.4828 12.4828 12.5560 12.5560 12.6102 12.6102 12.6222 12.6222 12.6458 12.6458 12.8618 12.8618 13.0770 13.0770 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 0.9998 0.9998 0.9945 0.9945 0.7088 0.7088 0.4294 0.4294 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 k = 0.0000-0.4478 0.0000 ( 6012 PWs) bands (ev): 0.2775 0.2775 0.2775 0.2775 1.0502 1.0502 1.0502 1.0502 5.9451 5.9451 5.9451 5.9451 6.5206 6.5206 6.5206 6.5206 7.2552 7.2552 7.2552 7.2552 7.6007 7.6007 7.6007 7.6007 7.6440 7.6440 7.6440 7.6440 8.1098 8.1098 8.1098 8.1098 8.4284 8.4284 8.4284 8.4284 8.7190 8.7190 8.7190 8.7190 9.2386 9.2386 9.2386 9.2386 9.3308 9.3308 9.3308 9.3308 9.6738 9.6738 9.6738 9.6738 9.9620 9.9620 9.9620 9.9620 10.0090 10.0090 10.0090 10.0090 10.1868 10.1868 10.1868 10.1868 10.2465 10.2465 10.2465 10.2465 10.4778 10.4778 10.4778 10.4778 10.5073 10.5073 10.5073 10.5073 10.9016 10.9016 10.9016 10.9016 11.0287 11.0287 11.0287 11.0287 11.2892 11.2892 11.2892 11.2892 11.4457 11.4457 11.4457 11.4457 11.5895 11.5895 11.5895 11.5895 11.7620 11.7620 11.7620 11.7620 11.9294 11.9294 11.9294 11.9294 11.9747 11.9747 11.9747 11.9747 12.1758 12.1758 12.1758 12.1758 12.2855 12.2855 12.2855 12.2855 12.3239 12.3239 12.3239 12.3239 12.4055 12.4055 12.4055 12.4055 12.6520 12.6520 12.6520 12.6520 12.8948 12.8948 12.8948 12.8948 12.9654 12.9654 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 0.9999 0.9999 0.9999 0.9999 0.0049 0.0049 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4478 0.2072 ( 6030 PWs) bands (ev): 0.4416 0.4416 0.4427 0.4427 0.8222 0.8222 0.8235 0.8235 6.4114 6.4114 6.4213 6.4213 6.7192 6.7192 6.7276 6.7276 7.1539 7.1539 7.1673 7.1673 7.2867 7.2867 7.3086 7.3086 7.6382 7.6382 7.6422 7.6422 7.7437 7.7437 7.7532 7.7532 8.3293 8.3293 8.3386 8.3386 8.4457 8.4457 8.4505 8.4505 9.3947 9.3947 9.3951 9.3951 9.6374 9.6374 9.6379 9.6379 9.7175 9.7175 9.7222 9.7222 9.8156 9.8156 9.8202 9.8202 9.9586 9.9586 9.9594 9.9594 10.1023 10.1023 10.1191 10.1191 10.3954 10.3954 10.4421 10.4421 10.4566 10.4566 10.4749 10.4749 10.6752 10.6752 10.6987 10.6987 10.8289 10.8289 10.8396 10.8396 10.9939 10.9939 11.0138 11.0138 11.2395 11.2395 11.2433 11.2433 11.4141 11.4141 11.4364 11.4364 11.4938 11.4938 11.5246 11.5246 11.6935 11.6935 11.6987 11.6987 11.9425 11.9425 11.9432 11.9432 12.0416 12.0416 12.0574 12.0574 12.0882 12.0882 12.0964 12.0964 12.1875 12.1875 12.1970 12.1970 12.2655 12.2655 12.2666 12.2666 12.5700 12.5700 12.5712 12.5712 12.6520 12.6520 12.6546 12.6546 12.7020 12.7020 12.7075 12.7075 12.9225 12.9232 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 0.9896 0.9896 0.9675 0.9675 0.7553 0.7553 0.6285 0.6285 0.0021 0.0021 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 = 0.2000-0.0000-0.0000 ( 6025 PWs) bands (ev): -0.4287 -0.4287 0.3166 0.3166 1.4857 1.4857 2.0046 2.0046 5.4499 5.4499 6.0767 6.0767 6.1395 6.1395 6.4712 6.4712 6.5309 6.5309 6.5558 6.5558 7.1374 7.1374 7.5089 7.5089 7.5592 7.5592 7.9122 7.9122 8.1257 8.1257 8.4605 8.4605 8.6564 8.6564 8.7166 8.7166 8.9202 8.9202 8.9908 8.9908 9.0521 9.0521 9.3151 9.3151 9.3663 9.3663 9.4037 9.4037 9.4928 9.4928 9.6995 9.6995 9.8714 9.8714 9.9267 9.9267 10.1320 10.1320 10.1349 10.1349 10.3096 10.3096 10.4164 10.4164 10.4741 10.4741 10.5639 10.5639 10.6137 10.6137 10.6424 10.6424 10.7623 10.7623 10.8364 10.8364 10.8415 10.8415 10.8975 10.8975 10.9832 10.9832 11.0031 11.0031 11.0945 11.0945 11.1095 11.1095 11.2487 11.2487 11.3035 11.3035 11.3416 11.3416 11.4700 11.4700 11.5426 11.5426 11.5820 11.5820 11.6270 11.6270 11.7149 11.7149 11.9298 11.9298 11.9406 11.9406 11.9830 11.9830 12.0285 12.0285 12.0415 12.0415 12.1779 12.1779 12.2931 12.2931 12.3593 12.3593 12.5481 12.5481 12.5740 12.5740 12.6664 12.6664 12.6992 12.6992 12.7419 12.7419 12.8938 12.8938 13.1440 13.1440 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 0.9896 0.9896 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2072 ( 6024 PWs) bands (ev): -0.2649 -0.2649 0.1043 0.1043 1.6029 1.6029 1.8607 1.8607 5.6492 5.6492 6.1312 6.1312 6.1632 6.1632 6.2443 6.2443 6.5055 6.5055 7.0506 7.0506 7.2449 7.2449 7.3385 7.3385 7.5890 7.5890 7.6985 7.6985 7.8507 7.8507 8.1467 8.1467 8.5600 8.5600 8.7681 8.7681 8.9500 8.9500 9.0794 9.0794 9.1242 9.1242 9.2808 9.2808 9.4332 9.4332 9.5670 9.5670 9.5988 9.5988 9.6064 9.6064 9.9153 9.9153 9.9500 9.9500 10.0123 10.0123 10.2329 10.2329 10.2458 10.2458 10.3441 10.3441 10.5747 10.5747 10.6029 10.6029 10.6928 10.6928 10.6991 10.6991 10.7440 10.7440 10.7917 10.7917 10.8173 10.8173 10.8608 10.8608 10.9455 10.9455 11.0676 11.0676 11.0872 11.0872 11.1241 11.1241 11.2134 11.2134 11.2256 11.2256 11.4013 11.4013 11.5615 11.5615 11.5965 11.5965 11.6591 11.6591 11.6875 11.6875 11.7060 11.7060 11.7740 11.7740 11.8103 11.8103 11.9050 11.9050 11.9749 11.9749 12.1680 12.1680 12.2053 12.2053 12.2691 12.2691 12.3255 12.3255 12.4458 12.4458 12.4826 12.4826 12.6108 12.6108 12.6822 12.6822 12.9346 12.9346 13.1270 13.1270 13.1886 13.1886 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 0.0087 0.0087 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 = 0.2000 0.2239-0.0000 ( 6015 PWs) bands (ev): -0.2050 -0.2050 0.5105 0.5105 1.1219 1.1219 1.6801 1.6801 5.6660 5.6660 5.9489 5.9489 6.4101 6.4101 6.4443 6.4443 6.7945 6.7945 6.9226 6.9226 7.1535 7.1535 7.5383 7.5383 7.6087 7.6087 7.9565 7.9565 8.0530 8.0530 8.2862 8.2862 8.3797 8.3797 8.6811 8.6811 8.7803 8.7803 8.9533 8.9533 9.1064 9.1064 9.2234 9.2234 9.3875 9.3875 9.4536 9.4536 9.4637 9.4637 9.7026 9.7026 9.8599 9.8599 9.9538 9.9538 10.0968 10.0968 10.1806 10.1806 10.1986 10.1986 10.3331 10.3331 10.4154 10.4154 10.4584 10.4584 10.5735 10.5735 10.5945 10.5945 10.6231 10.6231 10.6881 10.6881 10.7172 10.7172 10.8905 10.8905 10.9491 10.9491 11.1306 11.1306 11.1847 11.1847 11.2476 11.2476 11.2833 11.2833 11.4152 11.4152 11.4452 11.4452 11.5493 11.5493 11.6105 11.6105 11.6881 11.6881 11.7348 11.7348 11.8048 11.8048 11.8411 11.8411 11.9188 11.9188 11.9534 11.9534 12.0379 12.0379 12.1548 12.1548 12.1996 12.1996 12.2146 12.2146 12.3172 12.3172 12.5745 12.5745 12.6061 12.6061 12.6236 12.6236 12.6841 12.6841 12.7047 12.7047 12.7345 12.7345 13.0537 13.0537 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 0.9920 0.9920 0.0225 0.0225 0.0009 0.0009 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 k = 0.2000 0.2239 0.2072 ( 6017 PWs) bands (ev): -0.0472 -0.0472 0.3073 0.3073 1.2469 1.2469 1.5241 1.5241 5.7603 5.7603 6.1548 6.1548 6.3153 6.3153 6.6710 6.6710 6.7711 6.7711 7.1036 7.1036 7.1716 7.1716 7.2867 7.2867 7.7018 7.7018 7.7513 7.7513 7.8315 7.8315 8.1335 8.1335 8.3996 8.3996 8.4496 8.4496 8.8258 8.8258 8.8725 8.8725 9.1686 9.1686 9.3215 9.3215 9.4571 9.4571 9.5492 9.5492 9.6382 9.6382 9.6755 9.6755 9.8765 9.8765 9.9189 9.9189 9.9821 9.9821 10.1381 10.1381 10.2505 10.2505 10.3051 10.3051 10.4343 10.4343 10.5192 10.5192 10.5476 10.5476 10.5745 10.5745 10.6661 10.6661 10.7630 10.7630 10.8598 10.8598 10.9216 10.9216 10.9557 10.9557 11.0329 11.0329 11.1436 11.1436 11.1672 11.1672 11.2492 11.2492 11.3619 11.3619 11.4067 11.4067 11.4754 11.4754 11.5977 11.5977 11.6934 11.6934 11.7171 11.7171 11.7732 11.7732 11.8543 11.8543 11.8900 11.8900 11.9427 11.9427 12.0992 12.0992 12.1240 12.1240 12.1611 12.1611 12.3092 12.3092 12.3669 12.3669 12.5155 12.5155 12.5464 12.5464 12.5862 12.5862 12.6179 12.6179 12.7430 12.7430 12.8385 12.8385 13.0198 13.0198 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 0.5798 0.5798 0.1814 0.1814 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4478 0.0000 ( 5998 PWs) bands (ev): 0.3946 0.3946 0.3946 0.3946 1.0352 1.0352 1.0352 1.0352 6.1252 6.1252 6.1252 6.1252 6.2944 6.2944 6.2944 6.2944 6.8845 6.8845 6.8845 6.8845 7.7944 7.7944 7.7944 7.7944 7.8308 7.8308 7.8308 7.8308 7.9220 7.9220 7.9220 7.9220 8.4635 8.4635 8.4635 8.4635 8.7802 8.7802 8.7802 8.7802 9.1490 9.1490 9.1490 9.1490 9.2555 9.2555 9.2555 9.2555 9.6525 9.6525 9.6525 9.6525 9.9165 9.9165 9.9165 9.9165 9.9501 9.9501 9.9501 9.9501 10.2349 10.2349 10.2349 10.2349 10.3355 10.3355 10.3355 10.3355 10.4976 10.4976 10.4976 10.4976 10.5400 10.5400 10.5400 10.5400 10.9034 10.9034 10.9034 10.9034 11.1101 11.1101 11.1101 11.1101 11.1867 11.1867 11.1867 11.1867 11.4779 11.4779 11.4779 11.4779 11.5250 11.5250 11.5250 11.5250 11.7024 11.7024 11.7024 11.7024 11.7552 11.7552 11.7552 11.7552 12.0524 12.0524 12.0524 12.0524 12.1235 12.1235 12.1235 12.1235 12.2076 12.2076 12.2076 12.2076 12.3898 12.3898 12.3898 12.3898 12.4494 12.4494 12.4494 12.4494 12.5482 12.5482 12.5482 12.5482 12.6963 12.6963 12.6963 12.6963 12.9456 12.9456 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 0.9772 0.9772 0.9772 0.9772 0.1877 0.1877 0.1877 0.1877 0.0005 0.0005 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 = 0.2000-0.4478 0.2072 ( 6014 PWs) bands (ev): 0.5364 0.5364 0.5373 0.5373 0.8540 0.8540 0.8551 0.8551 6.1832 6.1832 6.1833 6.1833 6.5845 6.5845 6.5897 6.5897 6.8193 6.8193 6.8245 6.8245 7.4798 7.4798 7.4937 7.4937 7.8890 7.8890 7.8939 7.8939 7.9639 7.9639 7.9753 7.9753 8.3715 8.3715 8.3781 8.3781 8.4933 8.4933 8.4944 8.4944 9.2837 9.2837 9.2849 9.2849 9.4083 9.4083 9.4096 9.4096 9.7008 9.7008 9.7013 9.7013 9.8842 9.8842 9.8904 9.8904 9.9826 9.9826 9.9842 9.9842 10.0611 10.0611 10.0754 10.0754 10.3953 10.3953 10.4237 10.4237 10.5035 10.5035 10.5234 10.5234 10.6773 10.6773 10.6808 10.6808 10.8913 10.8913 10.8968 10.8968 11.0306 11.0306 11.0468 11.0468 11.1002 11.1002 11.1199 11.1199 11.3613 11.3613 11.3690 11.3690 11.4729 11.4729 11.4818 11.4818 11.7512 11.7512 11.7530 11.7530 11.8693 11.8693 11.8811 11.8811 11.9699 11.9699 11.9703 11.9703 12.0433 12.0433 12.0475 12.0475 12.1928 12.1928 12.1938 12.1938 12.2821 12.2821 12.2847 12.2847 12.5472 12.5472 12.5518 12.5518 12.5960 12.5960 12.6056 12.6056 12.7336 12.7337 12.7346 12.7346 12.9395 12.9423 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 0.9999 0.9999 0.9999 0.9999 0.9882 0.9882 0.9841 0.9841 0.0014 0.0014 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 5996 PWs) bands (ev): -0.0089 -0.0089 0.3212 0.3212 1.4667 1.4667 1.6077 1.6077 5.9854 5.9854 6.0692 6.0692 6.1850 6.1850 6.4292 6.4292 6.5348 6.5348 6.7429 6.7429 7.0168 7.0168 7.5453 7.5453 7.6085 7.6085 7.6851 7.6851 7.9353 7.9353 8.3380 8.3380 8.3794 8.3794 8.5020 8.5020 8.7292 8.7292 8.9399 8.9399 9.0572 9.0572 9.1545 9.1545 9.1868 9.1868 9.5296 9.5296 9.6615 9.6615 9.6960 9.6960 9.7520 9.7520 9.9387 9.9387 10.0443 10.0443 10.2820 10.2820 10.3692 10.3692 10.3885 10.3885 10.4278 10.4278 10.6049 10.6049 10.6319 10.6319 10.6627 10.6627 10.7445 10.7445 10.7957 10.7957 10.8180 10.8180 10.8847 10.8847 11.0012 11.0012 11.0455 11.0455 11.1766 11.1766 11.2021 11.2021 11.2346 11.2346 11.2404 11.2404 11.3105 11.3105 11.4889 11.4889 11.4992 11.4992 11.5609 11.5609 11.5957 11.5957 11.6486 11.6486 11.8429 11.8429 11.8980 11.8980 12.0192 12.0192 12.0370 12.0370 12.0883 12.0883 12.0934 12.0934 12.1907 12.1907 12.3015 12.3015 12.4446 12.4446 12.4484 12.4484 12.5724 12.5724 12.6190 12.6190 12.6641 12.6641 12.8188 12.8188 13.0433 13.0433 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 0.9980 0.9980 0.9925 0.9925 0.7541 0.7541 0.6781 0.6781 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2072 ( 6028 PWs) bands (ev): 0.0803 0.0803 0.2474 0.2474 1.4986 1.4986 1.5673 1.5673 5.5436 5.5436 5.7023 5.7023 6.4574 6.4574 6.4975 6.4975 6.7951 6.7951 7.0071 7.0071 7.1291 7.1291 7.2007 7.2007 7.8059 7.8059 7.9137 7.9137 7.9738 7.9738 8.2201 8.2201 8.4535 8.4535 8.4744 8.4744 8.8100 8.8100 8.9292 8.9292 8.9590 8.9590 9.0330 9.0330 9.5383 9.5383 9.6103 9.6103 9.6773 9.6773 9.7347 9.7347 9.8262 9.8262 9.8606 9.8606 9.9180 9.9180 10.1094 10.1094 10.2362 10.2362 10.3475 10.3475 10.3933 10.3933 10.4575 10.4575 10.6529 10.6529 10.6661 10.6661 10.7013 10.7013 10.7237 10.7237 10.8740 10.8740 10.9189 10.9189 10.9789 10.9789 11.0633 11.0633 11.0814 11.0814 11.1452 11.1452 11.2645 11.2645 11.3631 11.3631 11.4424 11.4424 11.5069 11.5069 11.5579 11.5579 11.6749 11.6749 11.7006 11.7006 11.7628 11.7628 11.7928 11.7928 11.8295 11.8295 11.9027 11.9027 12.0229 12.0229 12.0729 12.0729 12.1317 12.1317 12.1532 12.1532 12.2034 12.2034 12.4521 12.4521 12.5099 12.5099 12.5692 12.5692 12.7041 12.7041 12.7397 12.7397 13.0717 13.0717 13.1228 13.1228 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 0.9974 0.9974 0.9049 0.9049 0.1122 0.1122 0.0254 0.0254 0.0007 0.0007 0.0000 0.0000 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 = 0.4000 0.2239-0.0000 ( 5996 PWs) bands (ev): 0.1802 0.1802 0.4900 0.4900 1.2215 1.2215 1.4043 1.4043 5.7949 5.7949 5.9773 5.9773 6.1845 6.1845 6.8631 6.8631 6.8839 6.8839 6.9532 6.9532 7.1095 7.1095 7.2889 7.2889 7.4364 7.4364 7.5199 7.5199 8.0440 8.0440 8.3102 8.3102 8.3454 8.3454 8.5552 8.5552 8.7560 8.7560 8.9461 8.9461 9.1872 9.1872 9.1942 9.1942 9.3375 9.3375 9.4345 9.4345 9.4522 9.4522 9.5189 9.5189 9.6444 9.6444 9.9091 9.9091 10.1424 10.1424 10.2236 10.2236 10.2845 10.2845 10.3218 10.3218 10.3881 10.3881 10.5007 10.5007 10.5691 10.5691 10.6362 10.6362 10.6914 10.6914 10.7460 10.7460 10.8200 10.8200 10.9238 10.9238 11.0122 11.0122 11.0254 11.0254 11.1170 11.1170 11.1599 11.1599 11.2361 11.2361 11.3739 11.3739 11.4518 11.4518 11.5023 11.5023 11.5409 11.5409 11.5556 11.5556 11.6794 11.6794 11.7336 11.7336 11.7522 11.7522 11.8348 11.8348 11.9540 11.9540 12.0372 12.0372 12.1603 12.1603 12.1815 12.1815 12.2544 12.2544 12.2969 12.2969 12.4283 12.4283 12.5518 12.5518 12.5795 12.5795 12.7722 12.7722 12.7922 12.7922 12.8232 12.8232 13.0145 13.0145 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 0.9925 0.9925 0.0152 0.0152 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2239 0.2072 ( 6020 PWs) bands (ev): 0.2635 0.2635 0.4201 0.4201 1.2665 1.2665 1.3572 1.3572 5.5184 5.5184 5.6571 5.6571 6.5456 6.5456 6.7592 6.7592 6.7904 6.7904 6.9428 6.9428 7.2935 7.2935 7.4598 7.4598 7.5905 7.5905 7.7128 7.7128 8.0925 8.0925 8.2782 8.2782 8.3765 8.3765 8.3977 8.3977 8.9466 8.9466 8.9541 8.9541 9.0363 9.0363 9.1701 9.1701 9.3571 9.3571 9.4246 9.4246 9.5846 9.5846 9.6796 9.6796 9.7259 9.7259 9.8018 9.8018 10.0052 10.0052 10.0867 10.0867 10.3158 10.3158 10.3380 10.3380 10.3800 10.3800 10.4038 10.4038 10.5350 10.5350 10.6158 10.6158 10.6433 10.6433 10.6918 10.6918 10.8016 10.8016 10.8573 10.8573 10.9861 10.9861 11.0119 11.0119 11.1872 11.1872 11.2254 11.2254 11.3122 11.3122 11.3325 11.3325 11.4358 11.4358 11.4647 11.4647 11.5700 11.5700 11.5938 11.5938 11.6202 11.6202 11.7096 11.7096 11.7472 11.7472 11.8650 11.8650 11.9718 11.9718 12.0437 12.0437 12.1425 12.1425 12.1960 12.1960 12.2280 12.2280 12.4051 12.4051 12.4622 12.4622 12.4872 12.4872 12.6109 12.6109 12.6496 12.6496 12.7761 12.7761 13.0340 13.0340 13.0728 13.0728 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 0.9879 0.9879 0.0542 0.0542 0.0011 0.0011 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 k = 0.4000-0.4478 0.0000 ( 5990 PWs) bands (ev): 0.6705 0.6705 0.6705 0.6705 0.9288 0.9288 0.9288 0.9288 6.0848 6.0848 6.0848 6.0848 6.4051 6.4051 6.4051 6.4051 6.6065 6.6065 6.6065 6.6065 7.2471 7.2471 7.2471 7.2471 8.0667 8.0667 8.0667 8.0667 8.2236 8.2236 8.2236 8.2236 8.4989 8.4989 8.4989 8.4989 8.8309 8.8309 8.8309 8.8309 8.9345 8.9345 8.9345 8.9345 9.1327 9.1327 9.1327 9.1327 9.6407 9.6407 9.6407 9.6407 9.8854 9.8854 9.8854 9.8854 9.9471 9.9471 9.9471 9.9471 10.0295 10.0295 10.0295 10.0295 10.3802 10.3802 10.3802 10.3802 10.6613 10.6613 10.6613 10.6613 10.7278 10.7278 10.7278 10.7278 10.9699 10.9699 10.9699 10.9699 11.0500 11.0500 11.0500 11.0500 11.1583 11.1583 11.1583 11.1583 11.2069 11.2069 11.2069 11.2069 11.4250 11.4250 11.4250 11.4250 11.7299 11.7299 11.7299 11.7299 11.8064 11.8064 11.8064 11.8064 11.9442 11.9442 11.9442 11.9442 12.0347 12.0347 12.0347 12.0347 12.1887 12.1887 12.1887 12.1887 12.2717 12.2717 12.2717 12.2717 12.3893 12.3893 12.3893 12.3893 12.4439 12.4439 12.4439 12.4439 12.8919 12.8919 12.8919 12.8919 13.2696 13.2697 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 0.9937 0.9937 0.9937 0.9937 0.0019 0.0019 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4478 0.2072 ( 5992 PWs) bands (ev): 0.7382 0.7382 0.7385 0.7385 0.8679 0.8679 0.8684 0.8684 5.9112 5.9112 5.9117 5.9117 6.0790 6.0790 6.0812 6.0812 7.0621 7.0621 7.0659 7.0659 7.3498 7.3498 7.3543 7.3543 8.1637 8.1637 8.1652 8.1652 8.2785 8.2785 8.2842 8.2842 8.4866 8.4866 8.4881 8.4881 8.6609 8.6609 8.6671 8.6671 8.9995 8.9995 9.0031 9.0031 9.0945 9.0945 9.1009 9.1009 9.6906 9.6906 9.6930 9.6930 9.8465 9.8465 9.8484 9.8484 10.0086 10.0086 10.0096 10.0096 10.1150 10.1150 10.1244 10.1244 10.4224 10.4224 10.4307 10.4307 10.5201 10.5201 10.5273 10.5273 10.6185 10.6185 10.6352 10.6352 10.7430 10.7430 10.7550 10.7550 11.0001 11.0001 11.0022 11.0022 11.1478 11.1478 11.1558 11.1558 11.3805 11.3805 11.3805 11.3805 11.4657 11.4657 11.4698 11.4698 11.6984 11.6984 11.7042 11.7042 11.7644 11.7644 11.7739 11.7739 11.9180 11.9180 11.9187 11.9187 12.0782 12.0782 12.0821 12.0821 12.2166 12.2166 12.2176 12.2176 12.3076 12.3076 12.3090 12.3090 12.4087 12.4087 12.4147 12.4147 12.4855 12.4855 12.4913 12.4913 12.7688 12.7688 12.7834 12.7834 12.9170 12.9171 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 0.8655 0.8655 0.8282 0.8282 0.0002 0.0002 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 the Fermi energy is 12.1035 ev ! total energy = -783.63987320 Ry Harris-Foulkes estimate = -783.63987320 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 42.26115864 Ry hartree contribution = 114.44548761 Ry xc contribution = -387.19473305 Ry ewald contribution = -553.15048688 Ry smearing contrib. (-TS) = -0.00129952 Ry convergence has been achieved in 17 iterations Writing output data file Fe3C.save init_run : 4.60s CPU 4.80s WALL ( 1 calls) electrons : 162.40s CPU 164.91s WALL ( 1 calls) Called by init_run: wfcinit : 4.25s CPU 4.34s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 141.25s CPU 143.38s WALL ( 17 calls) sum_band : 18.37s CPU 18.54s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.09s CPU 0.10s WALL ( 18 calls) newd : 2.68s CPU 2.68s WALL ( 18 calls) mix_rho : 0.08s CPU 0.08s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.35s WALL ( 630 calls) cegterg : 134.33s CPU 135.71s WALL ( 306 calls) Called by sum_band: sum_band:bec : 4.64s CPU 4.60s WALL ( 306 calls) addusdens : 0.87s CPU 0.87s WALL ( 17 calls) Called by *egterg: h_psi : 68.70s CPU 69.65s WALL ( 1207 calls) s_psi : 17.36s CPU 17.30s WALL ( 1207 calls) g_psi : 0.19s CPU 0.15s WALL ( 883 calls) cdiaghg : 36.14s CPU 36.59s WALL ( 1189 calls) cegterg:over : 5.81s CPU 5.87s WALL ( 883 calls) cegterg:upda : 4.12s CPU 4.11s WALL ( 883 calls) cegterg:last : 2.40s CPU 2.40s WALL ( 342 calls) cdiaghg:chol : 2.24s CPU 2.33s WALL ( 1189 calls) cdiaghg:inve : 1.83s CPU 1.80s WALL ( 1189 calls) cdiaghg:para : 3.13s CPU 3.17s WALL ( 2378 calls) Called by h_psi: h_psi:vloc : 43.65s CPU 44.45s WALL ( 1207 calls) h_psi:vnl : 24.92s CPU 25.01s WALL ( 1207 calls) add_vuspsi : 13.72s CPU 13.72s WALL ( 1207 calls) General routines calbec : 15.15s CPU 15.32s WALL ( 1513 calls) fft : 0.19s CPU 0.21s WALL ( 542 calls) ffts : 0.04s CPU 0.03s WALL ( 140 calls) fftw : 47.28s CPU 48.26s WALL ( 541000 calls) interpolate : 0.09s CPU 0.08s WALL ( 140 calls) Parallel routines fft_scatter : 17.13s CPU 17.48s WALL ( 541682 calls) PWSCF : 2m50.66s CPU 2m55.94s WALL This run was terminated on: 16:57: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=