Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 49 37 10 3499 2345 328 Max 51 38 11 3505 2370 335 Sum 3539 2723 739 252157 169831 23811 bravais-lattice index = 14 lattice parameter (alat) = 13.5060 a.u. unit-cell volume = 3779.3486 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 13.505957 celldm(2)= 1.000000 celldm(3)= 1.568061 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.207130 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.207130 0.978313 0.000000 ) a(3) = ( 0.000000 0.000000 1.568061 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.211722 -0.000000 ) b(2) = ( 0.000000 1.022167 -0.000000 ) b(3) = ( 0.000000 0.000000 0.637730 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ba 10.00 137.32700 Ba( 1.00) Sn 14.00 118.71000 Sn( 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 ) ( 0.7840303 ) 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 ) ( 0.7840303 ) 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 0.2125768), wk = 0.0740741 k( 3) = ( 0.0000000 0.3407224 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3407224 0.2125768), wk = 0.1481481 k( 5) = ( 0.3333333 0.0705739 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0705739 0.2125768), wk = 0.1481481 k( 7) = ( 0.3333333 0.4112963 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4112963 0.2125768), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2701486 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2701486 0.2125768), 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: 252157 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 169831 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.20 Mb ( 600, 240) NL pseudopotentials 2.52 Mb ( 300, 550) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3501) G-vector shells 0.01 Mb ( 1745) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.79 Mb ( 600, 960) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 4.03 Mb ( 550, 2, 240) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 199.88682, renormalised to 200.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 80.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.53E-05, avg # of iterations = 10.3 total cpu time spent up to now is 65.9 secs total energy = -2006.64690851 Ry Harris-Foulkes estimate = -2006.70451594 Ry estimated scf accuracy < 0.11688226 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 4.1 total cpu time spent up to now is 88.1 secs total energy = -2006.65680982 Ry Harris-Foulkes estimate = -2006.70224139 Ry estimated scf accuracy < 0.08934181 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 2.8 total cpu time spent up to now is 104.8 secs total energy = -2006.67913207 Ry Harris-Foulkes estimate = -2006.68310592 Ry estimated scf accuracy < 0.01023541 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 4.3 total cpu time spent up to now is 123.6 secs total energy = -2006.68135327 Ry Harris-Foulkes estimate = -2006.68193890 Ry estimated scf accuracy < 0.00122497 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 4.6 total cpu time spent up to now is 142.1 secs total energy = -2006.68159486 Ry Harris-Foulkes estimate = -2006.68190267 Ry estimated scf accuracy < 0.00079832 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 2.1 total cpu time spent up to now is 156.9 secs total energy = -2006.68174534 Ry Harris-Foulkes estimate = -2006.68175297 Ry estimated scf accuracy < 0.00002248 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 176.6 secs total energy = -2006.68175278 Ry Harris-Foulkes estimate = -2006.68175545 Ry estimated scf accuracy < 0.00000790 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 193.0 secs total energy = -2006.68175426 Ry Harris-Foulkes estimate = -2006.68175440 Ry estimated scf accuracy < 0.00000055 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 210.1 secs total energy = -2006.68175436 Ry Harris-Foulkes estimate = -2006.68175438 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 3.2 total cpu time spent up to now is 227.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21211 PWs) bands (ev): -18.8416 -18.8416 -18.8373 -18.8373 -18.8224 -18.8224 -18.8222 -18.8222 -18.7804 -18.7804 -18.7775 -18.7775 -12.6124 -12.6124 -12.6122 -12.6122 -12.5840 -12.5840 -12.5826 -12.5826 -12.5688 -12.5688 -12.5667 -12.5667 -12.5569 -12.5569 -12.5550 -12.5550 -12.5380 -12.5380 -12.5369 -12.5369 -12.5200 -12.5200 -12.5183 -12.5183 -12.5102 -12.5102 -12.5099 -12.5099 -12.5030 -12.5030 -12.5022 -12.5022 -12.4871 -12.4871 -12.4860 -12.4860 -12.4798 -12.4798 -12.4792 -12.4792 -11.5972 -11.5972 -11.5970 -11.5970 -11.5838 -11.5838 -11.5829 -11.5829 -11.5616 -11.5616 -11.5590 -11.5590 -11.5459 -11.5459 -11.5452 -11.5452 -11.5320 -11.5320 -11.5310 -11.5310 -11.5219 -11.5219 -11.5216 -11.5216 -11.5065 -11.5065 -11.5041 -11.5041 -11.5040 -11.5040 -11.4994 -11.4994 -11.4816 -11.4816 -11.4806 -11.4806 -11.4560 -11.4560 -11.4554 -11.4554 -11.4332 -11.4332 -11.4330 -11.4330 -11.4192 -11.4192 -11.4162 -11.4162 -11.4158 -11.4158 -11.4155 -11.4155 -11.4015 -11.4015 -11.3997 -11.3997 -11.3849 -11.3849 -11.3832 -11.3832 -5.5600 -5.5600 -5.5528 -5.5528 -5.5349 -5.5349 -5.5074 -5.5074 -5.4806 -5.4806 -5.4259 -5.4259 -3.6657 -3.6657 -3.6212 -3.6212 -3.6097 -3.6097 -3.6006 -3.6006 -3.5850 -3.5850 -3.5452 -3.5452 -3.5266 -3.5266 -3.4758 -3.4758 -3.4407 -3.4407 -3.4248 -3.4248 -3.4121 -3.4121 -3.3797 -3.3797 -0.4866 -0.4866 -0.0932 -0.0932 1.8617 1.8617 2.2317 2.2317 2.3818 2.3818 2.3971 2.3971 3.0329 3.0329 3.2037 3.2037 3.8667 3.8667 3.9703 3.9703 5.8124 5.8124 6.1891 6.1891 6.8956 6.8956 6.9383 6.9383 6.9657 6.9657 7.0243 7.0243 7.1097 7.1097 7.4602 7.4602 7.5008 7.5008 7.7880 7.7880 7.9578 7.9578 8.3311 8.3311 8.3603 8.3603 8.6042 8.6042 8.9437 8.9437 9.2702 9.2702 9.2863 9.2863 10.0646 10.0646 10.2414 10.2414 10.4339 10.4339 10.5666 10.5666 10.7240 10.7240 10.8421 10.8421 10.9679 10.9679 11.4378 11.4378 11.6000 11.6000 11.6726 11.6726 11.7116 11.7116 11.7468 11.7468 11.9315 11.9315 12.0543 12.0543 12.1085 12.1085 12.1730 12.1730 12.2351 12.2351 12.4878 12.4879 12.5522 12.5522 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 0.2801 0.2801 0.1068 0.1068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2126 ( 21207 PWs) bands (ev): -18.8406 -18.8406 -18.8384 -18.8384 -18.8224 -18.8224 -18.8222 -18.8222 -18.7796 -18.7796 -18.7782 -18.7782 -12.6123 -12.6123 -12.6122 -12.6122 -12.5837 -12.5837 -12.5830 -12.5830 -12.5685 -12.5685 -12.5674 -12.5674 -12.5562 -12.5562 -12.5553 -12.5553 -12.5377 -12.5377 -12.5371 -12.5371 -12.5196 -12.5196 -12.5188 -12.5188 -12.5101 -12.5101 -12.5100 -12.5100 -12.5028 -12.5028 -12.5024 -12.5024 -12.4868 -12.4868 -12.4863 -12.4863 -12.4796 -12.4796 -12.4793 -12.4793 -11.5971 -11.5971 -11.5970 -11.5970 -11.5835 -11.5835 -11.5831 -11.5831 -11.5609 -11.5609 -11.5597 -11.5597 -11.5461 -11.5461 -11.5457 -11.5457 -11.5317 -11.5317 -11.5312 -11.5312 -11.5219 -11.5219 -11.5216 -11.5216 -11.5056 -11.5056 -11.5045 -11.5045 -11.5029 -11.5029 -11.5006 -11.5006 -11.4813 -11.4813 -11.4808 -11.4808 -11.4558 -11.4558 -11.4555 -11.4555 -11.4332 -11.4332 -11.4330 -11.4330 -11.4186 -11.4186 -11.4172 -11.4172 -11.4154 -11.4154 -11.4153 -11.4153 -11.4012 -11.4012 -11.4003 -11.4003 -11.3845 -11.3845 -11.3837 -11.3837 -5.5582 -5.5582 -5.5546 -5.5546 -5.5311 -5.5311 -5.5196 -5.5196 -5.4614 -5.4614 -5.4364 -5.4364 -3.6588 -3.6588 -3.6389 -3.6389 -3.5970 -3.5970 -3.5898 -3.5898 -3.5795 -3.5795 -3.5636 -3.5636 -3.5046 -3.5046 -3.4741 -3.4741 -3.4624 -3.4624 -3.4348 -3.4348 -3.4016 -3.4016 -3.3865 -3.3865 -0.3860 -0.3860 -0.1882 -0.1882 1.9230 1.9230 2.1656 2.1656 2.2689 2.2689 2.3436 2.3436 3.1622 3.1622 3.2155 3.2155 3.9240 3.9240 3.9886 3.9886 6.1190 6.1190 6.3567 6.3567 6.7371 6.7371 6.7709 6.7709 6.8524 6.8524 6.9947 6.9947 7.0768 7.0768 7.1687 7.1687 7.6498 7.6498 7.7743 7.7743 8.0117 8.0117 8.1751 8.1751 8.2642 8.2642 8.3853 8.3853 9.0602 9.0602 9.3803 9.3803 9.4785 9.4785 9.8520 9.8520 10.2446 10.2446 10.3115 10.3115 10.6645 10.6645 10.7626 10.7626 10.9417 10.9417 11.3743 11.3743 11.5483 11.5483 11.7166 11.7166 11.7622 11.7622 11.9493 11.9493 11.9866 11.9866 12.0662 12.0662 12.0854 12.0854 12.1935 12.1935 12.2459 12.2459 12.3097 12.3097 12.3489 12.3489 12.3872 12.3872 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407-0.0000 ( 21228 PWs) bands (ev): -18.8367 -18.8367 -18.8341 -18.8341 -18.8264 -18.8264 -18.8253 -18.8253 -18.7802 -18.7802 -18.7783 -18.7783 -12.6120 -12.6120 -12.6116 -12.6116 -12.5835 -12.5835 -12.5825 -12.5825 -12.5686 -12.5686 -12.5671 -12.5671 -12.5569 -12.5569 -12.5550 -12.5550 -12.5379 -12.5379 -12.5368 -12.5368 -12.5199 -12.5199 -12.5185 -12.5185 -12.5100 -12.5100 -12.5099 -12.5099 -12.5030 -12.5030 -12.5023 -12.5023 -12.4868 -12.4868 -12.4862 -12.4862 -12.4803 -12.4803 -12.4797 -12.4797 -11.5962 -11.5962 -11.5955 -11.5955 -11.5838 -11.5838 -11.5830 -11.5830 -11.5606 -11.5606 -11.5592 -11.5592 -11.5459 -11.5459 -11.5454 -11.5454 -11.5318 -11.5318 -11.5307 -11.5307 -11.5220 -11.5220 -11.5219 -11.5219 -11.5069 -11.5069 -11.5051 -11.5051 -11.5037 -11.5037 -11.4993 -11.4993 -11.4822 -11.4822 -11.4810 -11.4810 -11.4563 -11.4563 -11.4556 -11.4556 -11.4330 -11.4330 -11.4327 -11.4327 -11.4193 -11.4193 -11.4173 -11.4173 -11.4165 -11.4165 -11.4164 -11.4164 -11.4023 -11.4023 -11.4004 -11.4004 -11.3848 -11.3848 -11.3839 -11.3839 -5.5492 -5.5492 -5.5471 -5.5471 -5.5258 -5.5258 -5.5206 -5.5206 -5.4805 -5.4805 -5.4485 -5.4485 -3.6552 -3.6552 -3.6444 -3.6444 -3.6085 -3.6085 -3.6009 -3.6009 -3.5691 -3.5691 -3.5417 -3.5417 -3.5211 -3.5211 -3.4988 -3.4988 -3.4628 -3.4628 -3.4235 -3.4235 -3.4082 -3.4082 -3.3948 -3.3948 -0.2733 -0.2733 -0.0744 -0.0744 2.0308 2.0308 2.1186 2.1186 2.1806 2.1806 2.3797 2.3797 2.8264 2.8264 3.1390 3.1390 3.8134 3.8134 4.1659 4.1659 6.1347 6.1347 6.5594 6.5594 6.6812 6.6812 6.8244 6.8244 7.0229 7.0229 7.2092 7.2092 7.4472 7.4472 7.5664 7.5664 7.6557 7.6557 7.7764 7.7764 7.8929 7.8929 8.2012 8.2012 8.2825 8.2825 8.4329 8.4329 8.9058 8.9058 9.1886 9.1886 9.6675 9.6675 9.7893 9.7893 9.8957 9.8957 9.9128 9.9128 10.3351 10.3351 10.4648 10.4648 10.7017 10.7017 10.9087 10.9087 11.0010 11.0010 11.1198 11.1198 11.4137 11.4137 11.4771 11.4771 11.7194 11.7194 11.7442 11.7442 11.8354 11.8354 11.9330 11.9330 12.0352 12.0352 12.4010 12.4010 12.4543 12.4543 12.6675 12.6676 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 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3407 0.2126 ( 21211 PWs) bands (ev): -18.8361 -18.8361 -18.8347 -18.8347 -18.8262 -18.8262 -18.8256 -18.8256 -18.7797 -18.7797 -18.7788 -18.7788 -12.6119 -12.6119 -12.6116 -12.6116 -12.5833 -12.5833 -12.5828 -12.5828 -12.5684 -12.5684 -12.5676 -12.5676 -12.5562 -12.5562 -12.5553 -12.5553 -12.5376 -12.5376 -12.5370 -12.5370 -12.5196 -12.5196 -12.5189 -12.5189 -12.5100 -12.5100 -12.5099 -12.5099 -12.5030 -12.5030 -12.5024 -12.5024 -12.4866 -12.4866 -12.4863 -12.4863 -12.4802 -12.4802 -12.4798 -12.4798 -11.5960 -11.5960 -11.5956 -11.5956 -11.5835 -11.5835 -11.5831 -11.5831 -11.5602 -11.5602 -11.5595 -11.5595 -11.5462 -11.5462 -11.5459 -11.5459 -11.5315 -11.5315 -11.5308 -11.5308 -11.5221 -11.5221 -11.5220 -11.5220 -11.5060 -11.5060 -11.5050 -11.5050 -11.5030 -11.5030 -11.5006 -11.5006 -11.4819 -11.4819 -11.4813 -11.4813 -11.4562 -11.4562 -11.4556 -11.4556 -11.4330 -11.4330 -11.4326 -11.4326 -11.4190 -11.4190 -11.4180 -11.4180 -11.4163 -11.4163 -11.4161 -11.4161 -11.4019 -11.4019 -11.4009 -11.4009 -11.3847 -11.3847 -11.3841 -11.3841 -5.5487 -5.5487 -5.5474 -5.5474 -5.5257 -5.5257 -5.5224 -5.5224 -5.4716 -5.4716 -5.4558 -5.4558 -3.6543 -3.6543 -3.6373 -3.6373 -3.6078 -3.6078 -3.5966 -3.5966 -3.5654 -3.5654 -3.5495 -3.5495 -3.5230 -3.5230 -3.5079 -3.5079 -3.4612 -3.4612 -3.4404 -3.4404 -3.3998 -3.3998 -3.3883 -3.3883 -0.2152 -0.2152 -0.1145 -0.1145 1.9986 1.9986 2.0836 2.0836 2.1930 2.1930 2.2453 2.2453 2.9905 2.9905 3.1103 3.1103 3.9508 3.9508 4.1404 4.1404 6.2082 6.2082 6.3866 6.3866 6.8335 6.8335 6.9598 6.9598 7.0342 7.0342 7.2350 7.2350 7.3106 7.3106 7.3969 7.3969 7.6521 7.6521 7.8234 7.8234 7.9180 7.9180 8.0249 8.0249 8.2406 8.2406 8.3917 8.3917 8.9159 8.9159 9.2126 9.2126 9.2765 9.2765 9.5455 9.5455 10.0780 10.0780 10.1391 10.1391 10.2958 10.2958 10.5292 10.5292 10.7221 10.7221 10.9421 10.9421 11.1699 11.1699 11.2238 11.2238 11.4993 11.4993 11.6465 11.6465 11.8035 11.8035 11.9222 11.9222 12.0268 12.0268 12.1276 12.1276 12.1930 12.1930 12.3197 12.3197 12.4361 12.4361 12.5874 12.5875 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 0.9641 0.9641 0.1966 0.1966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0706-0.0000 ( 21228 PWs) bands (ev): -18.8367 -18.8367 -18.8341 -18.8341 -18.8264 -18.8264 -18.8253 -18.8253 -18.7802 -18.7802 -18.7783 -18.7783 -12.6120 -12.6120 -12.6116 -12.6116 -12.5835 -12.5835 -12.5825 -12.5825 -12.5686 -12.5686 -12.5671 -12.5671 -12.5569 -12.5569 -12.5550 -12.5550 -12.5379 -12.5379 -12.5368 -12.5368 -12.5199 -12.5199 -12.5185 -12.5185 -12.5100 -12.5100 -12.5099 -12.5099 -12.5030 -12.5030 -12.5023 -12.5023 -12.4868 -12.4868 -12.4862 -12.4862 -12.4803 -12.4803 -12.4797 -12.4797 -11.5962 -11.5962 -11.5955 -11.5955 -11.5838 -11.5838 -11.5830 -11.5830 -11.5606 -11.5606 -11.5592 -11.5592 -11.5459 -11.5459 -11.5454 -11.5454 -11.5318 -11.5318 -11.5307 -11.5307 -11.5220 -11.5220 -11.5219 -11.5219 -11.5069 -11.5069 -11.5051 -11.5051 -11.5037 -11.5037 -11.4993 -11.4993 -11.4822 -11.4822 -11.4810 -11.4810 -11.4563 -11.4563 -11.4556 -11.4556 -11.4330 -11.4330 -11.4327 -11.4327 -11.4193 -11.4193 -11.4173 -11.4173 -11.4165 -11.4165 -11.4164 -11.4164 -11.4023 -11.4023 -11.4004 -11.4004 -11.3848 -11.3848 -11.3839 -11.3839 -5.5492 -5.5492 -5.5471 -5.5471 -5.5258 -5.5258 -5.5206 -5.5206 -5.4805 -5.4805 -5.4485 -5.4485 -3.6552 -3.6552 -3.6444 -3.6444 -3.6085 -3.6085 -3.6009 -3.6009 -3.5691 -3.5691 -3.5417 -3.5417 -3.5211 -3.5211 -3.4988 -3.4988 -3.4628 -3.4628 -3.4235 -3.4235 -3.4082 -3.4082 -3.3948 -3.3948 -0.2733 -0.2733 -0.0744 -0.0744 2.0308 2.0308 2.1186 2.1186 2.1806 2.1806 2.3797 2.3797 2.8264 2.8264 3.1390 3.1390 3.8134 3.8134 4.1659 4.1659 6.1347 6.1347 6.5594 6.5594 6.6812 6.6812 6.8244 6.8244 7.0229 7.0229 7.2092 7.2092 7.4472 7.4472 7.5664 7.5664 7.6557 7.6557 7.7764 7.7764 7.8929 7.8929 8.2012 8.2012 8.2825 8.2825 8.4329 8.4329 8.9058 8.9058 9.1886 9.1886 9.6675 9.6675 9.7893 9.7893 9.8957 9.8957 9.9128 9.9128 10.3351 10.3351 10.4648 10.4648 10.7017 10.7017 10.9087 10.9087 11.0010 11.0010 11.1198 11.1198 11.4137 11.4137 11.4771 11.4771 11.7194 11.7194 11.7442 11.7442 11.8354 11.8354 11.9330 11.9330 12.0352 12.0352 12.4010 12.4010 12.4543 12.4544 12.6676 12.6677 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 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0706 0.2126 ( 21211 PWs) bands (ev): -18.8361 -18.8361 -18.8347 -18.8347 -18.8262 -18.8262 -18.8256 -18.8256 -18.7797 -18.7797 -18.7788 -18.7788 -12.6119 -12.6119 -12.6116 -12.6116 -12.5833 -12.5833 -12.5828 -12.5828 -12.5684 -12.5684 -12.5676 -12.5676 -12.5562 -12.5562 -12.5553 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-3.4612 -3.4404 -3.4404 -3.3998 -3.3998 -3.3883 -3.3883 -0.2152 -0.2152 -0.1145 -0.1145 1.9986 1.9986 2.0836 2.0836 2.1930 2.1930 2.2453 2.2453 2.9905 2.9905 3.1103 3.1103 3.9508 3.9508 4.1404 4.1404 6.2082 6.2082 6.3866 6.3866 6.8335 6.8335 6.9598 6.9598 7.0342 7.0342 7.2350 7.2350 7.3106 7.3106 7.3969 7.3969 7.6521 7.6521 7.8234 7.8234 7.9180 7.9180 8.0249 8.0249 8.2406 8.2406 8.3917 8.3917 8.9159 8.9159 9.2126 9.2126 9.2765 9.2765 9.5455 9.5455 10.0780 10.0780 10.1391 10.1391 10.2958 10.2958 10.5292 10.5292 10.7221 10.7221 10.9421 10.9421 11.1699 11.1699 11.2238 11.2238 11.4993 11.4993 11.6465 11.6465 11.8035 11.8035 11.9222 11.9222 12.0268 12.0268 12.1276 12.1276 12.1930 12.1930 12.3197 12.3197 12.4361 12.4361 12.5874 12.5875 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 0.9641 0.9641 0.1966 0.1966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4113-0.0000 ( 21251 PWs) bands (ev): -18.8318 -18.8318 -18.8301 -18.8301 -18.8297 -18.8297 -18.8294 -18.8294 -18.7803 -18.7803 -18.7792 -18.7792 -12.6114 -12.6114 -12.6111 -12.6111 -12.5833 -12.5833 -12.5822 -12.5822 -12.5686 -12.5686 -12.5674 -12.5674 -12.5568 -12.5568 -12.5549 -12.5549 -12.5377 -12.5377 -12.5367 -12.5367 -12.5199 -12.5199 -12.5186 -12.5186 -12.5100 -12.5100 -12.5098 -12.5098 -12.5029 -12.5029 -12.5025 -12.5025 -12.4866 -12.4866 -12.4865 -12.4865 -12.4806 -12.4806 -12.4800 -12.4800 -11.5949 -11.5949 -11.5944 -11.5944 -11.5838 -11.5838 -11.5831 -11.5831 -11.5599 -11.5599 -11.5589 -11.5589 -11.5462 -11.5462 -11.5453 -11.5453 -11.5317 -11.5317 -11.5304 -11.5304 -11.5226 -11.5226 -11.5219 -11.5219 -11.5070 -11.5070 -11.5055 -11.5055 -11.5041 -11.5041 -11.4992 -11.4992 -11.4826 -11.4826 -11.4812 -11.4812 -11.4563 -11.4563 -11.4557 -11.4557 -11.4329 -11.4329 -11.4324 -11.4324 -11.4195 -11.4195 -11.4182 -11.4182 -11.4174 -11.4174 -11.4169 -11.4169 -11.4031 -11.4031 -11.4015 -11.4015 -11.3852 -11.3852 -11.3842 -11.3842 -5.5396 -5.5396 -5.5354 -5.5354 -5.5338 -5.5338 -5.5262 -5.5262 -5.4825 -5.4825 -5.4673 -5.4673 -3.6649 -3.6649 -3.6548 -3.6548 -3.6194 -3.6194 -3.6058 -3.6058 -3.5920 -3.5920 -3.5436 -3.5436 -3.5261 -3.5261 -3.4737 -3.4737 -3.4519 -3.4519 -3.4182 -3.4182 -3.4106 -3.4106 -3.3887 -3.3887 -0.1153 -0.1153 -0.0833 -0.0833 1.9947 1.9947 2.1653 2.1653 2.2620 2.2620 2.4192 2.4192 2.6587 2.6587 3.0037 3.0037 3.7500 3.7500 4.3137 4.3137 6.2415 6.2415 6.5737 6.5737 6.6608 6.6608 6.9089 6.9089 7.0950 7.0950 7.3639 7.3639 7.4325 7.4325 7.6576 7.6576 7.7114 7.7114 7.8070 7.8070 8.0190 8.0190 8.0714 8.0714 8.3944 8.3944 8.5358 8.5358 8.7620 8.7620 9.0628 9.0628 9.3868 9.3868 9.5537 9.5537 9.8298 9.8298 10.0226 10.0226 10.1027 10.1027 10.4140 10.4140 10.6482 10.6482 10.9573 10.9573 11.0236 11.0236 11.1004 11.1004 11.2547 11.2547 11.4021 11.4021 11.5174 11.5174 11.6592 11.6592 11.6876 11.6876 11.7095 11.7095 11.7750 11.7750 11.9802 11.9802 12.1442 12.1442 12.3850 12.3850 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 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4113 0.2126 ( 21220 PWs) bands (ev): -18.8313 -18.8313 -18.8303 -18.8303 -18.8300 -18.8300 -18.8296 -18.8296 -18.7800 -18.7800 -18.7794 -18.7794 -12.6113 -12.6113 -12.6112 -12.6112 -12.5831 -12.5831 -12.5825 -12.5825 -12.5684 -12.5684 -12.5679 -12.5679 -12.5562 -12.5562 -12.5552 -12.5552 -12.5374 -12.5374 -12.5369 -12.5369 -12.5196 -12.5196 -12.5189 -12.5189 -12.5100 -12.5100 -12.5099 -12.5099 -12.5028 -12.5028 -12.5026 -12.5026 -12.4866 -12.4866 -12.4865 -12.4865 -12.4804 -12.4804 -12.4801 -12.4801 -11.5948 -11.5948 -11.5945 -11.5945 -11.5836 -11.5836 -11.5832 -11.5832 -11.5596 -11.5596 -11.5591 -11.5591 -11.5464 -11.5464 -11.5460 -11.5460 -11.5312 -11.5312 -11.5306 -11.5306 -11.5225 -11.5225 -11.5222 -11.5222 -11.5063 -11.5063 -11.5056 -11.5056 -11.5031 -11.5031 -11.5006 -11.5006 -11.4823 -11.4823 -11.4815 -11.4815 -11.4561 -11.4561 -11.4558 -11.4558 -11.4328 -11.4328 -11.4325 -11.4325 -11.4193 -11.4193 -11.4187 -11.4187 -11.4170 -11.4170 -11.4168 -11.4168 -11.4028 -11.4028 -11.4020 -11.4020 -11.3850 -11.3850 -11.3845 -11.3845 -5.5374 -5.5374 -5.5349 -5.5349 -5.5334 -5.5334 -5.5290 -5.5290 -5.4787 -5.4787 -5.4711 -5.4711 -3.6565 -3.6565 -3.6489 -3.6489 -3.6285 -3.6285 -3.6165 -3.6165 -3.5762 -3.5762 -3.5545 -3.5545 -3.5176 -3.5176 -3.4892 -3.4892 -3.4430 -3.4430 -3.4316 -3.4316 -3.3981 -3.3981 -3.3906 -3.3906 -0.0987 -0.0987 -0.0824 -0.0824 2.0580 2.0580 2.1368 2.1368 2.1894 2.1894 2.2246 2.2246 2.8373 2.8373 2.9821 2.9821 3.9377 3.9377 4.2345 4.2345 6.4208 6.4208 6.6059 6.6059 6.6952 6.6952 6.8425 6.8425 6.9319 6.9319 7.2620 7.2620 7.4914 7.4914 7.5835 7.5835 7.6566 7.6566 7.8320 7.8320 8.0037 8.0037 8.1147 8.1147 8.2335 8.2335 8.4940 8.4940 8.8974 8.8974 9.0323 9.0323 9.2326 9.2326 9.6302 9.6302 9.8937 9.8937 10.0196 10.0196 10.2487 10.2487 10.5284 10.5284 10.5961 10.5961 10.7461 10.7461 10.9145 10.9145 10.9850 10.9850 11.2849 11.2849 11.4514 11.4514 11.5188 11.5188 11.5439 11.5439 11.6282 11.6282 11.7145 11.7145 12.0915 12.0915 12.2561 12.2562 12.2838 12.2838 12.3989 12.3990 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 1.0000 1.0000 0.8607 0.8607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2701 0.0000 ( 21249 PWs) bands (ev): -18.8354 -18.8354 -18.8339 -18.8339 -18.8266 -18.8266 -18.8253 -18.8253 -18.7803 -18.7803 -18.7792 -18.7792 -12.6115 -12.6115 -12.6110 -12.6110 -12.5836 -12.5836 -12.5819 -12.5819 -12.5687 -12.5687 -12.5674 -12.5674 -12.5568 -12.5568 -12.5549 -12.5549 -12.5378 -12.5378 -12.5367 -12.5367 -12.5201 -12.5201 -12.5184 -12.5184 -12.5099 -12.5099 -12.5098 -12.5098 -12.5033 -12.5033 -12.5021 -12.5021 -12.4867 -12.4867 -12.4863 -12.4863 -12.4807 -12.4807 -12.4801 -12.4801 -11.5952 -11.5952 -11.5945 -11.5945 -11.5840 -11.5840 -11.5830 -11.5830 -11.5606 -11.5606 -11.5582 -11.5582 -11.5461 -11.5461 -11.5455 -11.5455 -11.5313 -11.5313 -11.5308 -11.5308 -11.5224 -11.5224 -11.5216 -11.5216 -11.5072 -11.5072 -11.5050 -11.5050 -11.5045 -11.5045 -11.4993 -11.4993 -11.4819 -11.4819 -11.4816 -11.4816 -11.4565 -11.4565 -11.4554 -11.4554 -11.4330 -11.4330 -11.4323 -11.4323 -11.4197 -11.4197 -11.4181 -11.4181 -11.4176 -11.4176 -11.4168 -11.4168 -11.4029 -11.4029 -11.4016 -11.4016 -11.3850 -11.3850 -11.3845 -11.3845 -5.5502 -5.5502 -5.5454 -5.5454 -5.5256 -5.5256 -5.5204 -5.5204 -5.4843 -5.4843 -5.4605 -5.4605 -3.6818 -3.6818 -3.6584 -3.6584 -3.6424 -3.6424 -3.6116 -3.6116 -3.5612 -3.5612 -3.5554 -3.5554 -3.5064 -3.5064 -3.4701 -3.4701 -3.4412 -3.4412 -3.4283 -3.4283 -3.4024 -3.4024 -3.3777 -3.3777 -0.2142 -0.2142 -0.0462 -0.0462 1.9355 1.9355 2.1104 2.1104 2.2663 2.2663 2.4934 2.4934 2.8111 2.8111 3.1392 3.1392 3.6934 3.6934 4.3597 4.3597 6.0956 6.0956 6.5954 6.5954 6.7101 6.7101 6.7823 6.7823 7.0670 7.0670 7.1359 7.1359 7.3569 7.3569 7.5408 7.5408 7.7924 7.7924 7.8296 7.8296 7.8675 7.8675 8.1957 8.1957 8.2301 8.2301 8.5712 8.5712 8.6054 8.6054 9.3028 9.3028 9.5753 9.5753 9.8350 9.8350 9.9002 9.9002 10.2922 10.2922 10.3959 10.3959 10.5789 10.5789 10.5886 10.5886 10.7128 10.7128 10.8175 10.8175 10.8814 10.8814 10.9679 10.9679 11.0625 11.0625 11.2537 11.2537 11.7026 11.7026 11.8020 11.8020 12.0007 12.0007 12.0619 12.0619 12.1106 12.1106 12.1123 12.1123 12.1944 12.1944 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 0.0343 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2701 0.2126 ( 21231 PWs) bands (ev): -18.8350 -18.8350 -18.8342 -18.8342 -18.8263 -18.8263 -18.8256 -18.8256 -18.7800 -18.7800 -18.7794 -18.7794 -12.6115 -12.6115 -12.6110 -12.6110 -12.5832 -12.5832 -12.5824 -12.5824 -12.5685 -12.5685 -12.5678 -12.5678 -12.5562 -12.5562 -12.5552 -12.5552 -12.5375 -12.5375 -12.5370 -12.5370 -12.5198 -12.5198 -12.5188 -12.5188 -12.5099 -12.5099 -12.5098 -12.5098 -12.5033 -12.5033 -12.5021 -12.5021 -12.4866 -12.4866 -12.4864 -12.4864 -12.4805 -12.4805 -12.4801 -12.4801 -11.5951 -11.5951 -11.5944 -11.5944 -11.5837 -11.5837 -11.5832 -11.5832 -11.5600 -11.5600 -11.5587 -11.5587 -11.5464 -11.5464 -11.5459 -11.5459 -11.5311 -11.5311 -11.5306 -11.5306 -11.5224 -11.5224 -11.5220 -11.5220 -11.5067 -11.5067 -11.5053 -11.5053 -11.5032 -11.5032 -11.5005 -11.5005 -11.4818 -11.4818 -11.4816 -11.4816 -11.4564 -11.4564 -11.4553 -11.4553 -11.4330 -11.4330 -11.4323 -11.4323 -11.4195 -11.4195 -11.4184 -11.4184 -11.4174 -11.4174 -11.4167 -11.4167 -11.4027 -11.4027 -11.4020 -11.4020 -11.3850 -11.3850 -11.3845 -11.3845 -5.5489 -5.5489 -5.5465 -5.5465 -5.5254 -5.5254 -5.5212 -5.5212 -5.4781 -5.4781 -5.4660 -5.4660 -3.6759 -3.6759 -3.6602 -3.6602 -3.6371 -3.6371 -3.6196 -3.6196 -3.5632 -3.5632 -3.5365 -3.5365 -3.5160 -3.5160 -3.4920 -3.4920 -3.4459 -3.4459 -3.4173 -3.4173 -3.3960 -3.3960 -3.3791 -3.3791 -0.1670 -0.1670 -0.0822 -0.0822 2.0046 2.0046 2.0974 2.0974 2.2109 2.2109 2.2982 2.2982 2.9479 2.9479 3.0862 3.0862 3.9330 3.9330 4.2723 4.2723 6.2609 6.2609 6.5050 6.5050 6.6700 6.6700 6.7568 6.7568 7.0689 7.0689 7.1823 7.1823 7.3691 7.3691 7.5261 7.5261 7.6379 7.6379 7.6746 7.6746 8.0477 8.0477 8.1596 8.1596 8.2420 8.2420 8.3902 8.3902 8.8483 8.8483 9.2141 9.2141 9.5748 9.5748 9.8200 9.8200 10.0036 10.0036 10.2314 10.2314 10.2954 10.2954 10.3353 10.3353 10.4823 10.4823 10.5399 10.5399 10.7509 10.7509 10.9245 10.9245 10.9670 10.9670 11.1578 11.1578 11.3029 11.3029 11.6307 11.6307 11.6861 11.6861 11.8060 11.8060 12.0854 12.0854 12.1308 12.1308 12.3055 12.3055 12.3945 12.3945 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 0.9602 0.9602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.2574 ev ! total energy = -2006.68175437 Ry Harris-Foulkes estimate = -2006.68175438 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -789.38956728 Ry hartree contribution = 513.43812544 Ry xc contribution = -602.79789067 Ry ewald contribution = -1127.93176440 Ry smearing contrib. (-TS) = -0.00065746 Ry convergence has been achieved in 10 iterations Writing output data file Ba3Sn5.save init_run : 5.34s CPU 5.56s WALL ( 1 calls) electrons : 216.36s CPU 218.59s WALL ( 1 calls) Called by init_run: wfcinit : 4.73s CPU 4.83s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 191.36s CPU 192.62s WALL ( 11 calls) sum_band : 22.34s CPU 22.93s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 2.60s CPU 3.01s WALL ( 11 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.32s WALL ( 230 calls) cegterg : 185.68s CPU 186.85s WALL ( 110 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.48s WALL ( 110 calls) addusdens : 0.95s CPU 1.28s WALL ( 11 calls) Called by *egterg: h_psi : 99.26s CPU 100.26s WALL ( 596 calls) s_psi : 15.05s CPU 15.00s WALL ( 596 calls) g_psi : 0.16s CPU 0.16s WALL ( 476 calls) cdiaghg : 50.40s CPU 50.54s WALL ( 576 calls) cegterg:over : 9.53s CPU 9.51s WALL ( 476 calls) cegterg:upda : 7.48s CPU 7.49s WALL ( 476 calls) cegterg:last : 2.94s CPU 2.95s WALL ( 110 calls) cdiaghg:chol : 2.85s CPU 2.83s WALL ( 576 calls) cdiaghg:inve : 2.32s CPU 2.34s WALL ( 576 calls) cdiaghg:para : 4.39s CPU 4.43s WALL ( 1152 calls) Called by h_psi: h_psi:vloc : 74.51s CPU 75.56s WALL ( 596 calls) h_psi:vnl : 24.25s CPU 24.21s WALL ( 596 calls) add_vuspsi : 12.79s CPU 12.71s WALL ( 596 calls) General routines calbec : 15.73s CPU 15.81s WALL ( 706 calls) fft : 0.30s CPU 0.31s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 84.47s CPU 85.54s WALL ( 330612 calls) interpolate : 0.12s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 45.77s CPU 46.50s WALL ( 331035 calls) PWSCF : 3m52.01s CPU 3m59.55s WALL This run was terminated on: 22:50:21 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=