Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:14: 7 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 25 6 2678 1347 186 Max 41 26 7 2687 1366 197 Sum 2897 1853 503 192995 97735 14011 bravais-lattice index = 14 lattice parameter (alat) = 12.0356 a.u. unit-cell volume = 2758.0039 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.035641 celldm(2)= 1.000000 celldm(3)= 1.615641 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.203215 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.203215 0.979134 0.000000 ) a(3) = ( 0.000000 0.000000 1.615641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.207545 -0.000000 ) b(2) = ( 0.000000 1.021310 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618949 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -0.8078207 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8078207 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2063164), wk = 0.0740741 k( 3) = ( 0.0000000 0.3404368 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3404368 0.2063164), wk = 0.1481481 k( 5) = ( 0.3333333 0.0691818 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0691818 0.2063164), wk = 0.1481481 k( 7) = ( 0.3333333 0.4096186 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4096186 0.2063164), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2712551 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2712551 0.2063164), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 192995 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 97735 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 350, 236) NL pseudopotentials 1.45 Mb ( 175, 544) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2680) G-vector shells 0.01 Mb ( 1345) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 350, 944) Each subspace H/S matrix 0.38 Mb ( 157, 157) Each matrix 3.92 Mb ( 544, 2, 236) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 195.94628, renormalised to 196.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 63.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 4.7 total cpu time spent up to now is 35.7 secs total energy = -1903.21262959 Ry Harris-Foulkes estimate = -1903.35212730 Ry estimated scf accuracy < 0.22321865 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 6.0 total cpu time spent up to now is 56.7 secs total energy = -1903.23520612 Ry Harris-Foulkes estimate = -1903.32336263 Ry estimated scf accuracy < 0.15883345 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-05, avg # of iterations = 4.7 total cpu time spent up to now is 75.1 secs total energy = -1903.26577935 Ry Harris-Foulkes estimate = -1903.29538943 Ry estimated scf accuracy < 0.07422344 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 4.8 total cpu time spent up to now is 91.2 secs total energy = -1903.27954643 Ry Harris-Foulkes estimate = -1903.28810994 Ry estimated scf accuracy < 0.02470000 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 5.1 total cpu time spent up to now is 106.6 secs total energy = -1903.28358614 Ry Harris-Foulkes estimate = -1903.28392805 Ry estimated scf accuracy < 0.00091011 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 5.3 total cpu time spent up to now is 123.6 secs total energy = -1903.28379994 Ry Harris-Foulkes estimate = -1903.28382073 Ry estimated scf accuracy < 0.00004089 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.0 total cpu time spent up to now is 140.8 secs total energy = -1903.28381308 Ry Harris-Foulkes estimate = -1903.28381875 Ry estimated scf accuracy < 0.00001325 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 3.3 total cpu time spent up to now is 153.9 secs total energy = -1903.28381603 Ry Harris-Foulkes estimate = -1903.28381636 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 3.5 total cpu time spent up to now is 167.8 secs total energy = -1903.28381629 Ry Harris-Foulkes estimate = -1903.28381633 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 181.5 secs total energy = -1903.28381632 Ry Harris-Foulkes estimate = -1903.28381633 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-12, avg # of iterations = 3.1 total cpu time spent up to now is 196.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12223 PWs) bands (ev): -31.4832 -31.4832 -31.4828 -31.4828 -31.4771 -31.4771 -31.4771 -31.4771 -31.2764 -31.2764 -31.2764 -31.2764 -12.4905 -12.4905 -12.4895 -12.4895 -12.4629 -12.4629 -12.4619 -12.4619 -12.2971 -12.2971 -12.2928 -12.2928 -11.0691 -11.0691 -11.0665 -11.0665 -11.0538 -11.0538 -11.0503 -11.0503 -11.0493 -11.0493 -11.0451 -11.0451 -11.0027 -11.0027 -10.9990 -10.9990 -10.8718 -10.8718 -10.8709 -10.8709 -10.8568 -10.8568 -10.8508 -10.8508 -3.4980 -3.4980 -3.4972 -3.4972 -3.4951 -3.4951 -3.4819 -3.4819 -3.4722 -3.4722 -3.4547 -3.4547 -3.4490 -3.4490 -3.4327 -3.4327 -3.4324 -3.4324 -3.4290 -3.4290 -3.4218 -3.4218 -3.4170 -3.4170 -3.3893 -3.3893 -3.3881 -3.3881 -3.3869 -3.3869 -3.3632 -3.3632 -3.3405 -3.3405 -3.3350 -3.3350 -3.3313 -3.3313 -3.3196 -3.3196 -2.6797 -2.6797 -2.6775 -2.6775 -2.6508 -2.6508 -2.6491 -2.6491 -2.6303 -2.6303 -2.6253 -2.6253 -2.6148 -2.6148 -2.6052 -2.6052 -2.6012 -2.6012 -2.5935 -2.5935 -2.5776 -2.5776 -2.5661 -2.5661 -2.5393 -2.5393 -2.5347 -2.5347 -2.5307 -2.5307 -2.5300 -2.5300 -2.5186 -2.5186 -2.5126 -2.5126 -2.4676 -2.4676 -2.4633 -2.4633 -2.4175 -2.4175 -2.4161 -2.4161 -2.3836 -2.3836 -2.3703 -2.3703 -2.3641 -2.3641 -2.3592 -2.3592 -2.3344 -2.3344 -2.3302 -2.3302 -2.3139 -2.3139 -2.3051 -2.3051 2.6138 2.6138 3.5318 3.5318 4.7468 4.7468 6.4132 6.4132 6.4319 6.4319 6.4329 6.4329 6.5886 6.5886 6.6549 6.6549 7.8775 7.8775 8.0302 8.0302 8.2654 8.2654 8.4005 8.4005 9.0450 9.0450 9.2127 9.2127 9.6202 9.6202 9.9590 9.9590 10.0269 10.0269 10.0908 10.0908 10.2105 10.2105 10.2788 10.2788 10.7525 10.7525 10.8553 10.8553 10.9195 10.9195 10.9410 10.9410 10.9556 10.9556 11.6630 11.6630 11.7341 11.7341 12.1559 12.1559 12.6159 12.6159 13.0524 13.0524 13.2020 13.2020 13.2298 13.2298 13.6042 13.6042 13.6781 13.6781 13.7904 13.7904 13.8372 13.8372 14.0155 14.0155 14.0664 14.0664 14.1520 14.1520 14.5391 14.5391 14.6411 14.6411 14.6754 14.6754 14.8483 14.8483 14.8782 14.8782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2063 ( 12242 PWs) bands (ev): -31.4831 -31.4831 -31.4829 -31.4829 -31.4772 -31.4772 -31.4772 -31.4772 -31.2764 -31.2764 -31.2764 -31.2764 -12.4902 -12.4902 -12.4897 -12.4897 -12.4626 -12.4626 -12.4621 -12.4621 -12.2960 -12.2960 -12.2939 -12.2939 -11.0686 -11.0686 -11.0673 -11.0673 -11.0531 -11.0531 -11.0514 -11.0514 -11.0479 -11.0479 -11.0458 -11.0458 -11.0018 -11.0018 -10.9999 -10.9999 -10.8715 -10.8715 -10.8711 -10.8711 -10.8554 -10.8554 -10.8524 -10.8524 -3.4973 -3.4973 -3.4967 -3.4967 -3.4905 -3.4905 -3.4820 -3.4820 -3.4713 -3.4713 -3.4635 -3.4635 -3.4423 -3.4423 -3.4357 -3.4357 -3.4313 -3.4313 -3.4299 -3.4299 -3.4205 -3.4205 -3.4176 -3.4176 -3.3901 -3.3901 -3.3895 -3.3895 -3.3796 -3.3796 -3.3686 -3.3686 -3.3385 -3.3385 -3.3358 -3.3358 -3.3300 -3.3300 -3.3239 -3.3239 -2.6799 -2.6799 -2.6775 -2.6775 -2.6572 -2.6572 -2.6518 -2.6518 -2.6291 -2.6291 -2.6249 -2.6249 -2.6086 -2.6086 -2.6046 -2.6046 -2.5977 -2.5977 -2.5945 -2.5945 -2.5709 -2.5709 -2.5612 -2.5612 -2.5504 -2.5504 -2.5421 -2.5421 -2.5327 -2.5327 -2.5282 -2.5282 -2.5172 -2.5172 -2.5132 -2.5132 -2.4665 -2.4665 -2.4641 -2.4641 -2.4148 -2.4148 -2.4133 -2.4133 -2.3822 -2.3822 -2.3741 -2.3741 -2.3614 -2.3614 -2.3581 -2.3581 -2.3342 -2.3342 -2.3308 -2.3308 -2.3133 -2.3133 -2.3086 -2.3086 2.7722 2.7722 3.1923 3.1923 5.1754 5.1754 5.8934 5.8934 6.4288 6.4288 6.4317 6.4317 6.7108 6.7108 6.7841 6.7841 7.8609 7.8609 7.9622 7.9622 8.4489 8.4489 8.9045 8.9045 9.0208 9.0208 9.0946 9.0946 9.4007 9.4007 9.7294 9.7294 9.9038 9.9038 10.0802 10.0802 10.1430 10.1430 10.4167 10.4167 10.4904 10.4904 10.6498 10.6498 10.8349 10.8349 11.2422 11.2422 11.3244 11.3244 11.3467 11.3467 11.6780 11.6780 11.7895 11.7895 12.7370 12.7370 12.9919 12.9919 13.4571 13.4571 13.7220 13.7220 13.7424 13.7424 13.7790 13.7790 13.8388 13.8388 13.9485 13.9485 14.0797 14.0797 14.2981 14.2981 14.3543 14.3543 14.5414 14.5414 14.5504 14.5504 14.6887 14.6887 14.7843 14.7844 14.8610 14.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9781 0.9781 0.8971 0.8971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3404-0.0000 ( 12247 PWs) bands (ev): -31.4820 -31.4820 -31.4817 -31.4817 -31.4783 -31.4783 -31.4782 -31.4782 -31.2764 -31.2764 -31.2764 -31.2764 -12.4852 -12.4852 -12.4844 -12.4844 -12.4689 -12.4689 -12.4668 -12.4668 -12.2977 -12.2977 -12.2948 -12.2948 -11.0623 -11.0623 -11.0613 -11.0613 -11.0564 -11.0564 -11.0554 -11.0554 -11.0432 -11.0432 -11.0393 -11.0393 -11.0129 -11.0129 -11.0100 -11.0100 -10.8730 -10.8730 -10.8702 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9.0807 9.0807 9.3586 9.3586 9.4336 9.4336 9.7665 9.7665 9.8309 9.8309 10.0265 10.0265 10.1429 10.1429 10.1787 10.1787 10.3960 10.3960 10.4691 10.4691 10.8061 10.8061 10.9017 10.9017 11.1061 11.1061 11.2045 11.2045 12.0301 12.0301 12.1299 12.1299 12.2679 12.2679 12.5094 12.5094 12.6731 12.6731 13.0181 13.0181 13.2118 13.2118 13.3405 13.3405 13.5805 13.5805 13.6525 13.6525 13.6675 13.6675 13.9133 13.9133 14.1251 14.1251 14.1818 14.1818 14.3104 14.3104 14.4218 14.4218 14.5442 14.5442 14.5910 14.5910 14.8292 14.8294 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3404 0.2063 ( 12230 PWs) bands (ev): -31.4819 -31.4819 -31.4818 -31.4818 -31.4783 -31.4783 -31.4782 -31.4782 -31.2764 -31.2764 -31.2764 -31.2764 -12.4850 -12.4850 -12.4846 -12.4846 -12.4684 -12.4684 -12.4674 -12.4674 -12.2970 -12.2970 -12.2955 -12.2955 -11.0622 -11.0622 -11.0605 -11.0605 -11.0565 -11.0565 -11.0558 -11.0558 -11.0424 -11.0424 -11.0404 -11.0404 -11.0122 -11.0122 -11.0107 -11.0107 -10.8726 -10.8726 -10.8709 -10.8709 -10.8561 -10.8561 -10.8544 -10.8544 -3.4912 -3.4912 -3.4880 -3.4880 -3.4833 -3.4833 -3.4803 -3.4803 -3.4663 -3.4663 -3.4602 -3.4602 -3.4431 -3.4431 -3.4355 -3.4355 -3.4254 -3.4254 -3.4209 -3.4209 -3.4168 -3.4168 -3.4127 -3.4127 -3.3934 -3.3934 -3.3854 -3.3854 -3.3671 -3.3671 -3.3588 -3.3588 -3.3348 -3.3348 -3.3331 -3.3331 -3.3278 -3.3278 -3.3240 -3.3240 -2.6782 -2.6782 -2.6735 -2.6735 -2.6585 -2.6585 -2.6491 -2.6491 -2.6274 -2.6274 -2.6223 -2.6223 -2.6086 -2.6086 -2.6007 -2.6007 -2.5927 -2.5927 -2.5894 -2.5894 -2.5694 -2.5694 -2.5568 -2.5568 -2.5497 -2.5497 -2.5429 -2.5429 -2.5328 -2.5328 -2.5283 -2.5283 -2.5183 -2.5183 -2.5120 -2.5120 -2.4639 -2.4639 -2.4605 -2.4605 -2.4204 -2.4204 -2.4131 -2.4131 -2.3973 -2.3973 -2.3889 -2.3889 -2.3737 -2.3737 -2.3670 -2.3670 -2.3468 -2.3468 -2.3387 -2.3387 -2.3280 -2.3280 -2.3184 -2.3184 3.1566 3.1566 3.4614 3.4614 4.9595 4.9595 5.2239 5.2239 5.7943 5.7943 6.1234 6.1234 6.8307 6.8307 7.2340 7.2340 7.5953 7.5953 7.6582 7.6582 8.5014 8.5014 8.8045 8.8045 9.1801 9.1801 9.4960 9.4960 9.7200 9.7200 9.9220 9.9220 10.0610 10.0610 10.1499 10.1499 10.3612 10.3612 10.5201 10.5201 10.6923 10.6923 10.7696 10.7696 10.8372 10.8372 11.0933 11.0933 11.3991 11.3991 11.5731 11.5731 11.8136 11.8136 12.2285 12.2285 12.4969 12.4969 12.8764 12.8764 13.0811 13.0811 13.1928 13.1928 13.5359 13.5359 13.6740 13.6740 13.7554 13.7554 13.9202 13.9202 13.9868 13.9868 14.1253 14.1253 14.2157 14.2158 14.3240 14.3240 14.3935 14.3935 14.4681 14.4682 14.5788 14.5788 14.7140 14.7140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1565 0.1565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0692-0.0000 ( 12247 PWs) bands (ev): -31.4820 -31.4820 -31.4817 -31.4817 -31.4783 -31.4783 -31.4782 -31.4782 -31.2764 -31.2764 -31.2764 -31.2764 -12.4852 -12.4852 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-2.3865 -2.3865 -2.3738 -2.3738 -2.3657 -2.3657 -2.3522 -2.3522 -2.3370 -2.3370 -2.3277 -2.3277 -2.3173 -2.3173 3.0254 3.0254 3.6347 3.6347 5.1244 5.1244 5.1949 5.1949 5.6470 5.6470 6.2381 6.2381 6.4172 6.4172 7.2869 7.2869 7.5639 7.5639 7.6535 7.6535 8.7155 8.7155 9.0807 9.0807 9.3586 9.3586 9.4336 9.4336 9.7665 9.7665 9.8309 9.8309 10.0265 10.0265 10.1429 10.1429 10.1787 10.1787 10.3960 10.3960 10.4691 10.4691 10.8061 10.8061 10.9017 10.9017 11.1061 11.1061 11.2045 11.2045 12.0301 12.0301 12.1299 12.1299 12.2679 12.2679 12.5094 12.5094 12.6731 12.6731 13.0181 13.0181 13.2118 13.2118 13.3405 13.3405 13.5805 13.5805 13.6525 13.6525 13.6675 13.6675 13.9134 13.9134 14.1251 14.1251 14.1818 14.1818 14.3104 14.3104 14.4218 14.4218 14.5442 14.5442 14.5909 14.5910 14.8292 14.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0692 0.2063 ( 12230 PWs) bands (ev): -31.4819 -31.4819 -31.4818 -31.4818 -31.4783 -31.4783 -31.4782 -31.4782 -31.2764 -31.2764 -31.2764 -31.2764 -12.4850 -12.4850 -12.4846 -12.4846 -12.4684 -12.4684 -12.4674 -12.4674 -12.2970 -12.2970 -12.2955 -12.2955 -11.0622 -11.0622 -11.0605 -11.0605 -11.0565 -11.0565 -11.0558 -11.0558 -11.0424 -11.0424 -11.0404 -11.0404 -11.0122 -11.0122 -11.0107 -11.0107 -10.8726 -10.8726 -10.8709 -10.8709 -10.8561 -10.8561 -10.8544 -10.8544 -3.4912 -3.4912 -3.4880 -3.4880 -3.4833 -3.4833 -3.4803 -3.4803 -3.4663 -3.4663 -3.4602 -3.4602 -3.4430 -3.4430 -3.4355 -3.4355 -3.4254 -3.4254 -3.4209 -3.4209 -3.4168 -3.4168 -3.4127 -3.4127 -3.3934 -3.3934 -3.3854 -3.3854 -3.3671 -3.3671 -3.3588 -3.3588 -3.3348 -3.3348 -3.3331 -3.3331 -3.3278 -3.3278 -3.3240 -3.3240 -2.6782 -2.6782 -2.6735 -2.6735 -2.6585 -2.6585 -2.6491 -2.6491 -2.6274 -2.6274 -2.6223 -2.6223 -2.6086 -2.6086 -2.6007 -2.6007 -2.5927 -2.5927 -2.5894 -2.5894 -2.5694 -2.5694 -2.5568 -2.5568 -2.5497 -2.5497 -2.5429 -2.5429 -2.5328 -2.5328 -2.5283 -2.5283 -2.5183 -2.5183 -2.5120 -2.5120 -2.4639 -2.4639 -2.4605 -2.4605 -2.4204 -2.4204 -2.4131 -2.4131 -2.3973 -2.3973 -2.3889 -2.3889 -2.3737 -2.3737 -2.3670 -2.3670 -2.3468 -2.3468 -2.3387 -2.3387 -2.3280 -2.3280 -2.3184 -2.3184 3.1566 3.1566 3.4614 3.4614 4.9595 4.9595 5.2239 5.2239 5.7943 5.7943 6.1234 6.1234 6.8307 6.8307 7.2340 7.2340 7.5953 7.5953 7.6582 7.6582 8.5014 8.5014 8.8045 8.8045 9.1801 9.1801 9.4960 9.4960 9.7200 9.7200 9.9220 9.9220 10.0610 10.0610 10.1499 10.1499 10.3612 10.3612 10.5201 10.5201 10.6923 10.6923 10.7696 10.7696 10.8372 10.8372 11.0933 11.0933 11.3991 11.3991 11.5731 11.5731 11.8136 11.8136 12.2285 12.2285 12.4969 12.4969 12.8764 12.8764 13.0811 13.0811 13.1928 13.1928 13.5359 13.5359 13.6740 13.6740 13.7554 13.7554 13.9202 13.9202 13.9868 13.9868 14.1253 14.1253 14.2157 14.2157 14.3240 14.3240 14.3935 14.3935 14.4681 14.4682 14.5788 14.5788 14.7140 14.7141 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4096-0.0000 ( 12170 PWs) bands (ev): -31.4804 -31.4804 -31.4803 -31.4803 -31.4797 -31.4797 -31.4796 -31.4796 -31.2764 -31.2764 -31.2763 -31.2763 -12.4786 -12.4786 -12.4770 -12.4770 -12.4759 -12.4759 -12.4752 -12.4752 -12.2983 -12.2983 -12.2964 -12.2964 -11.0669 -11.0669 -11.0640 -11.0640 -11.0593 -11.0593 -11.0533 -11.0533 -11.0330 -11.0330 -11.0306 -11.0306 -11.0191 -11.0191 -11.0187 -11.0187 -10.8734 -10.8734 -10.8707 -10.8707 -10.8577 -10.8577 -10.8550 -10.8550 -3.4903 -3.4903 -3.4852 -3.4852 -3.4767 -3.4767 -3.4730 -3.4730 -3.4547 -3.4547 -3.4468 -3.4468 -3.4457 -3.4457 -3.4287 -3.4287 -3.4229 -3.4229 -3.4148 -3.4148 -3.4133 -3.4133 -3.4061 -3.4061 -3.3950 -3.3950 -3.3817 -3.3817 -3.3646 -3.3646 -3.3530 -3.3530 -3.3344 -3.3344 -3.3301 -3.3301 -3.3255 -3.3255 -3.3218 -3.3218 -2.6758 -2.6758 -2.6662 -2.6662 -2.6557 -2.6557 -2.6393 -2.6393 -2.6263 -2.6263 -2.6199 -2.6199 -2.6065 -2.6065 -2.5990 -2.5990 -2.5919 -2.5919 -2.5864 -2.5864 -2.5788 -2.5788 -2.5506 -2.5506 -2.5491 -2.5491 -2.5380 -2.5380 -2.5295 -2.5295 -2.5197 -2.5197 -2.5187 -2.5187 -2.5143 -2.5143 -2.4671 -2.4671 -2.4588 -2.4588 -2.4220 -2.4220 -2.4191 -2.4191 -2.4082 -2.4082 -2.3911 -2.3911 -2.3877 -2.3877 -2.3828 -2.3828 -2.3691 -2.3691 -2.3522 -2.3522 -2.3446 -2.3446 -2.3228 -2.3228 3.5158 3.5158 3.6619 3.6619 5.1292 5.1292 5.4941 5.4941 5.5289 5.5289 5.8872 5.8872 5.9406 5.9406 6.1750 6.1750 7.3488 7.3488 8.0887 8.0887 8.4710 8.4710 9.0408 9.0408 9.1892 9.1892 9.8981 9.8981 10.0623 10.0623 10.0978 10.0978 10.2631 10.2631 10.3091 10.3091 10.3884 10.3884 10.5081 10.5081 10.9251 10.9251 11.0888 11.0888 11.1525 11.1525 11.2413 11.2413 11.3045 11.3045 11.6156 11.6156 11.7963 11.7963 12.3620 12.3620 12.3816 12.3816 12.9214 12.9214 12.9337 12.9337 12.9565 12.9565 13.1102 13.1102 13.4784 13.4784 13.5395 13.5395 13.6971 13.6971 13.7555 13.7555 13.8495 13.8495 14.0603 14.0603 14.3004 14.3004 14.3243 14.3243 14.3814 14.3814 14.4609 14.4610 14.5138 14.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4096 0.2063 ( 12229 PWs) bands (ev): -31.4804 -31.4804 -31.4803 -31.4803 -31.4797 -31.4797 -31.4797 -31.4797 -31.2764 -31.2764 -31.2764 -31.2764 -12.4782 -12.4782 -12.4774 -12.4774 -12.4758 -12.4758 -12.4754 -12.4754 -12.2978 -12.2978 -12.2969 -12.2969 -11.0663 -11.0663 -11.0648 -11.0648 -11.0578 -11.0578 -11.0548 -11.0548 -11.0326 -11.0326 -11.0314 -11.0314 -11.0188 -11.0188 -11.0186 -11.0186 -10.8728 -10.8728 -10.8715 -10.8715 -10.8569 -10.8569 -10.8556 -10.8556 -3.4868 -3.4868 -3.4828 -3.4828 -3.4772 -3.4772 -3.4727 -3.4727 -3.4562 -3.4562 -3.4536 -3.4536 -3.4391 -3.4391 -3.4312 -3.4312 -3.4230 -3.4230 -3.4171 -3.4171 -3.4115 -3.4115 -3.4079 -3.4079 -3.3911 -3.3911 -3.3844 -3.3844 -3.3614 -3.3614 -3.3558 -3.3558 -3.3332 -3.3332 -3.3310 -3.3310 -3.3247 -3.3247 -3.3228 -3.3228 -2.6762 -2.6762 -2.6685 -2.6685 -2.6572 -2.6572 -2.6447 -2.6447 -2.6223 -2.6223 -2.6193 -2.6193 -2.5996 -2.5996 -2.5973 -2.5973 -2.5930 -2.5930 -2.5900 -2.5900 -2.5731 -2.5731 -2.5592 -2.5592 -2.5436 -2.5436 -2.5376 -2.5376 -2.5273 -2.5273 -2.5236 -2.5236 -2.5207 -2.5207 -2.5163 -2.5163 -2.4641 -2.4641 -2.4597 -2.4597 -2.4224 -2.4224 -2.4193 -2.4193 -2.4066 -2.4066 -2.3996 -2.3996 -2.3828 -2.3828 -2.3806 -2.3806 -2.3642 -2.3642 -2.3551 -2.3551 -2.3397 -2.3397 -2.3284 -2.3284 3.5773 3.5773 3.6550 3.6550 5.2087 5.2087 5.2543 5.2543 5.2745 5.2745 5.6371 5.6371 6.3378 6.3378 6.5495 6.5495 7.3994 7.3994 8.0677 8.0677 8.5681 8.5681 8.8954 8.8954 9.3141 9.3141 9.5530 9.5530 9.8375 9.8375 10.1081 10.1081 10.1346 10.1346 10.2611 10.2611 10.3139 10.3139 10.5672 10.5672 11.0063 11.0063 11.0793 11.0793 11.1678 11.1678 11.4231 11.4231 11.5215 11.5215 11.6110 11.6110 11.9277 11.9277 12.0816 12.0816 12.6278 12.6278 12.9672 12.9672 13.0971 13.0971 13.1459 13.1459 13.1882 13.1882 13.2193 13.2193 13.4174 13.4174 13.4556 13.4556 13.9049 13.9049 13.9708 13.9708 14.0804 14.0804 14.1838 14.1838 14.2306 14.2306 14.3229 14.3229 14.4277 14.4278 14.5712 14.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0307 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2713-0.0000 ( 12239 PWs) bands (ev): -31.4816 -31.4816 -31.4815 -31.4815 -31.4786 -31.4786 -31.4785 -31.4785 -31.2764 -31.2764 -31.2764 -31.2764 -12.4849 -12.4849 -12.4842 -12.4842 -12.4706 -12.4706 -12.4676 -12.4676 -12.2985 -12.2985 -12.2961 -12.2961 -11.0727 -11.0727 -11.0706 -11.0706 -11.0606 -11.0606 -11.0593 -11.0593 -11.0319 -11.0319 -11.0276 -11.0276 -11.0134 -11.0134 -11.0080 -11.0080 -10.8732 -10.8732 -10.8699 -10.8699 -10.8577 -10.8577 -10.8558 -10.8558 -3.4913 -3.4913 -3.4877 -3.4877 -3.4793 -3.4793 -3.4678 -3.4678 -3.4528 -3.4528 -3.4470 -3.4470 -3.4418 -3.4418 -3.4272 -3.4272 -3.4199 -3.4199 -3.4170 -3.4170 -3.4137 -3.4137 -3.4090 -3.4090 -3.3966 -3.3966 -3.3823 -3.3823 -3.3661 -3.3661 -3.3525 -3.3525 -3.3367 -3.3367 -3.3352 -3.3352 -3.3231 -3.3231 -3.3180 -3.3180 -2.6724 -2.6724 -2.6620 -2.6620 -2.6488 -2.6488 -2.6359 -2.6359 -2.6313 -2.6313 -2.6195 -2.6195 -2.6142 -2.6142 -2.6053 -2.6053 -2.5944 -2.5944 -2.5817 -2.5817 -2.5742 -2.5742 -2.5566 -2.5566 -2.5487 -2.5487 -2.5393 -2.5393 -2.5306 -2.5306 -2.5270 -2.5270 -2.5197 -2.5197 -2.5097 -2.5097 -2.4678 -2.4678 -2.4579 -2.4579 -2.4235 -2.4235 -2.4180 -2.4180 -2.4105 -2.4105 -2.3917 -2.3917 -2.3823 -2.3823 -2.3788 -2.3788 -2.3714 -2.3714 -2.3532 -2.3532 -2.3415 -2.3415 -2.3247 -2.3247 3.2344 3.2344 3.8350 3.8350 5.3036 5.3036 5.3138 5.3138 5.6519 5.6519 5.8690 5.8690 6.5754 6.5754 6.5982 6.5982 6.6322 6.6322 7.9850 7.9850 8.3922 8.3922 8.7993 8.7993 8.8235 8.8235 9.3866 9.3866 10.0795 10.0795 10.1280 10.1280 10.1495 10.1495 10.3119 10.3119 10.3608 10.3608 10.4429 10.4429 11.0071 11.0071 11.0606 11.0606 11.3909 11.3909 11.6035 11.6035 11.6684 11.6684 11.9900 11.9900 12.1084 12.1084 12.2154 12.2154 12.6565 12.6565 12.7736 12.7736 12.8094 12.8094 13.0979 13.0979 13.1387 13.1387 13.2677 13.2677 13.3149 13.3149 13.5760 13.5760 13.7774 13.7774 13.8047 13.8047 13.8743 13.8743 13.9161 13.9161 14.1460 14.1460 14.6138 14.6139 14.6812 14.6812 14.7265 14.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2530 0.2530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2713 0.2063 ( 12241 PWs) bands (ev): -31.4816 -31.4816 -31.4815 -31.4815 -31.4786 -31.4786 -31.4785 -31.4785 -31.2764 -31.2764 -31.2764 -31.2764 -12.4847 -12.4847 -12.4843 -12.4843 -12.4699 -12.4699 -12.4683 -12.4683 -12.2980 -12.2980 -12.2966 -12.2966 -11.0723 -11.0723 -11.0708 -11.0708 -11.0607 -11.0607 -11.0591 -11.0591 -11.0311 -11.0311 -11.0290 -11.0290 -11.0124 -11.0124 -11.0088 -11.0088 -10.8732 -10.8732 -10.8701 -10.8701 -10.8573 -10.8573 -10.8559 -10.8559 -3.4878 -3.4878 -3.4843 -3.4843 -3.4798 -3.4798 -3.4685 -3.4685 -3.4582 -3.4582 -3.4495 -3.4495 -3.4368 -3.4368 -3.4300 -3.4300 -3.4192 -3.4192 -3.4175 -3.4175 -3.4133 -3.4133 -3.4088 -3.4088 -3.3956 -3.3956 -3.3828 -3.3828 -3.3630 -3.3630 -3.3556 -3.3556 -3.3365 -3.3365 -3.3338 -3.3338 -3.3233 -3.3233 -3.3199 -3.3199 -2.6742 -2.6742 -2.6627 -2.6627 -2.6526 -2.6526 -2.6404 -2.6404 -2.6271 -2.6271 -2.6168 -2.6168 -2.6093 -2.6093 -2.6051 -2.6051 -2.5901 -2.5901 -2.5849 -2.5849 -2.5708 -2.5708 -2.5595 -2.5595 -2.5540 -2.5540 -2.5405 -2.5405 -2.5331 -2.5331 -2.5275 -2.5275 -2.5153 -2.5153 -2.5091 -2.5091 -2.4669 -2.4669 -2.4560 -2.4560 -2.4234 -2.4234 -2.4162 -2.4162 -2.4136 -2.4136 -2.3967 -2.3967 -2.3838 -2.3838 -2.3774 -2.3774 -2.3676 -2.3676 -2.3534 -2.3534 -2.3410 -2.3410 -2.3246 -2.3246 3.3590 3.3590 3.6540 3.6540 5.3263 5.3263 5.3548 5.3548 5.7305 5.7305 5.8395 5.8395 6.1876 6.1876 6.4169 6.4169 7.4118 7.4118 7.9807 7.9807 8.2796 8.2796 8.7341 8.7341 9.0167 9.0167 9.3097 9.3097 9.6773 9.6773 9.8938 9.8938 9.9650 9.9650 10.1923 10.1923 10.5833 10.5833 10.7488 10.7488 11.0658 11.0658 11.2953 11.2953 11.3528 11.3528 11.6448 11.6448 11.7434 11.7434 12.0562 12.0562 12.2509 12.2509 12.3209 12.3209 12.4792 12.4792 12.5585 12.5585 12.9294 12.9294 12.9662 12.9662 13.1404 13.1404 13.1689 13.1689 13.2327 13.2327 13.4426 13.4426 13.4904 13.4904 13.8775 13.8775 13.9959 13.9959 14.0321 14.0321 14.1689 14.1689 14.3173 14.3173 14.3817 14.3817 14.6507 14.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.8475 0.8475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3761 ev ! total energy = -1903.28381632 Ry Harris-Foulkes estimate = -1903.28381632 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -475.07590925 Ry hartree contribution = 376.21317542 Ry xc contribution = -569.71032159 Ry ewald contribution = -1234.71017775 Ry smearing contrib. (-TS) = -0.00058314 Ry convergence has been achieved in 11 iterations Writing output data file Y3In5.save init_run : 6.02s CPU 6.20s WALL ( 1 calls) electrons : 186.45s CPU 188.04s WALL ( 1 calls) Called by init_run: wfcinit : 5.53s CPU 5.62s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 163.79s CPU 165.06s WALL ( 12 calls) sum_band : 20.09s CPU 20.34s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.09s WALL ( 12 calls) newd : 2.40s CPU 2.43s WALL ( 12 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.18s WALL ( 250 calls) cegterg : 160.06s CPU 161.30s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.77s CPU 2.76s WALL ( 120 calls) addusdens : 0.92s CPU 0.94s WALL ( 12 calls) Called by *egterg: h_psi : 82.36s CPU 83.46s WALL ( 625 calls) s_psi : 16.28s CPU 16.30s WALL ( 625 calls) g_psi : 0.11s CPU 0.10s WALL ( 495 calls) cdiaghg : 48.47s CPU 48.54s WALL ( 605 calls) cegterg:over : 6.84s CPU 6.81s WALL ( 495 calls) cegterg:upda : 4.58s CPU 4.63s WALL ( 495 calls) cegterg:last : 1.92s CPU 1.96s WALL ( 120 calls) cdiaghg:chol : 2.69s CPU 2.68s WALL ( 605 calls) cdiaghg:inve : 2.18s CPU 2.21s WALL ( 605 calls) cdiaghg:para : 4.33s CPU 4.20s WALL ( 1210 calls) Called by h_psi: h_psi:vloc : 61.99s CPU 63.01s WALL ( 625 calls) h_psi:vnl : 20.18s CPU 20.28s WALL ( 625 calls) add_vuspsi : 11.02s CPU 10.97s WALL ( 625 calls) General routines calbec : 12.66s CPU 12.83s WALL ( 745 calls) fft : 0.26s CPU 0.26s WALL ( 366 calls) ffts : 0.04s CPU 0.05s WALL ( 96 calls) fftw : 71.15s CPU 72.38s WALL ( 355096 calls) interpolate : 0.12s CPU 0.11s WALL ( 96 calls) Parallel routines fft_scatter : 41.31s CPU 41.86s WALL ( 355558 calls) PWSCF : 3m19.85s CPU 3m23.39s WALL This run was terminated on: 5:17:31 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=