Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:21 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 42 37 10 2802 2331 326 Max 43 38 11 2811 2352 332 Sum 3039 2697 733 201909 168661 23645 bravais-lattice index = 14 lattice parameter (alat) = 13.5711 a.u. unit-cell volume = 3872.2038 (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 = 47.0000 Ry charge density cutoff = 212.0000 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)= 13.571079 celldm(2)= 1.000000 celldm(3)= 1.583233 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.206147 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.206147 0.978521 0.000000 ) a(3) = ( 0.000000 0.000000 1.583233 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.210672 -0.000000 ) b(2) = ( 0.000000 1.021950 -0.000000 ) b(3) = ( 0.000000 0.000000 0.631619 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 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) Pb 14.00 207.20000 Pb( 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 ) ( 0.7916167 ) 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 ) ( 0.7916167 ) 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 0.2105396), wk = 0.0740741 k( 3) = ( 0.0000000 0.3406501 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3406501 0.2105396), wk = 0.1481481 k( 5) = ( 0.3333333 0.0702240 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0702240 0.2105396), wk = 0.1481481 k( 7) = ( 0.3333333 0.4108741 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4108741 0.2105396), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2704262 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2704262 0.2105396), 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: 201909 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 168661 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.17 Mb ( 592, 240) NL pseudopotentials 2.48 Mb ( 296, 550) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2811) G-vector shells 0.01 Mb ( 1427) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.67 Mb ( 592, 960) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 4.03 Mb ( 550, 2, 240) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 199.88746, renormalised to 200.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 76.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 8.8 total cpu time spent up to now is 60.4 secs total energy = -1727.42162133 Ry Harris-Foulkes estimate = -1727.64160548 Ry estimated scf accuracy < 0.29512783 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 5.5 total cpu time spent up to now is 87.2 secs total energy = -1727.47049505 Ry Harris-Foulkes estimate = -1727.66300468 Ry estimated scf accuracy < 0.40137666 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 3.3 total cpu time spent up to now is 105.7 secs total energy = -1727.55394014 Ry Harris-Foulkes estimate = -1727.55883937 Ry estimated scf accuracy < 0.01073277 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-06, avg # of iterations = 8.9 total cpu time spent up to now is 141.4 secs total energy = -1727.55753241 Ry Harris-Foulkes estimate = -1727.55896812 Ry estimated scf accuracy < 0.00294743 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 5.7 total cpu time spent up to now is 163.8 secs total energy = -1727.55806203 Ry Harris-Foulkes estimate = -1727.55894672 Ry estimated scf accuracy < 0.00235677 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.0 total cpu time spent up to now is 178.9 secs total energy = -1727.55847108 Ry Harris-Foulkes estimate = -1727.55848217 Ry estimated scf accuracy < 0.00003137 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.0 total cpu time spent up to now is 203.2 secs total energy = -1727.55848551 Ry Harris-Foulkes estimate = -1727.55849084 Ry estimated scf accuracy < 0.00001599 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 220.2 secs total energy = -1727.55848790 Ry Harris-Foulkes estimate = -1727.55848835 Ry estimated scf accuracy < 0.00000129 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 3.2 total cpu time spent up to now is 237.5 secs total energy = -1727.55848813 Ry Harris-Foulkes estimate = -1727.55848819 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 255.7 secs total energy = -1727.55848817 Ry Harris-Foulkes estimate = -1727.55848818 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-12, avg # of iterations = 3.0 total cpu time spent up to now is 273.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21055 PWs) bands (ev): -18.3448 -18.3448 -18.3349 -18.3349 -18.3267 -18.3267 -18.3183 -18.3183 -18.3127 -18.3127 -18.3124 -18.3124 -8.2620 -8.2620 -8.2620 -8.2620 -8.2232 -8.2232 -8.2214 -8.2214 -8.1849 -8.1849 -8.1800 -8.1800 -8.1758 -8.1758 -8.1744 -8.1744 -8.1516 -8.1516 -8.1484 -8.1484 -8.1292 -8.1292 -8.1271 -8.1271 -8.1262 -8.1262 -8.1206 -8.1206 -8.1123 -8.1123 -8.1101 -8.1101 -8.0956 -8.0956 -8.0925 -8.0925 -8.0866 -8.0866 -8.0857 -8.0857 -5.8001 -5.8001 -5.7704 -5.7704 -5.7519 -5.7519 -5.7392 -5.7392 -5.7339 -5.7339 -5.7203 -5.7203 -5.6858 -5.6858 -5.6747 -5.6747 -5.6726 -5.6726 -5.6685 -5.6685 -5.6547 -5.6547 -5.6451 -5.6451 -5.6264 -5.6264 -5.6249 -5.6249 -5.6167 -5.6167 -5.6029 -5.6029 -5.6003 -5.6003 -5.5875 -5.5875 -5.5646 -5.5646 -5.5570 -5.5570 -5.5207 -5.5207 -5.5070 -5.5070 -5.4974 -5.4974 -5.4822 -5.4822 -5.4820 -5.4820 -5.4696 -5.4696 -5.4619 -5.4619 -5.4507 -5.4507 -5.4468 -5.4468 -5.4332 -5.4332 -5.0197 -5.0197 -4.9982 -4.9982 -4.9887 -4.9887 -4.9593 -4.9593 -4.9453 -4.9453 -4.9265 -4.9265 -3.1780 -3.1780 -3.1168 -3.1168 -3.1108 -3.1108 -3.1075 -3.1075 -3.0861 -3.0861 -3.0496 -3.0496 -3.0262 -3.0262 -3.0141 -3.0141 -2.9476 -2.9476 -2.9326 -2.9326 -2.9092 -2.9092 -2.8971 -2.8971 -0.5015 -0.5015 -0.0273 -0.0273 1.4251 1.4251 1.7758 1.7758 1.9159 1.9159 1.9200 1.9200 2.2884 2.2884 2.4792 2.4792 2.9861 2.9861 3.0585 3.0585 6.5866 6.5866 6.7541 6.7541 7.3923 7.3923 7.4792 7.4792 7.6142 7.6142 7.7420 7.7420 7.9941 7.9941 8.0915 8.0915 8.2633 8.2633 8.3481 8.3481 8.6251 8.6251 8.6874 8.6874 9.1966 9.1966 9.4401 9.4401 9.6134 9.6134 9.8117 9.8117 9.9292 9.9292 10.4437 10.4437 10.7179 10.7179 10.8027 10.8027 11.0383 11.0383 11.1607 11.1607 11.4239 11.4239 11.5165 11.5165 11.9809 11.9809 12.0015 12.0015 12.1054 12.1054 12.3332 12.3332 12.3570 12.3570 12.4783 12.4783 12.5582 12.5582 12.6043 12.6043 12.7906 12.7906 12.8260 12.8260 13.0074 13.0074 13.0709 13.0709 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 0.9997 0.9997 0.3538 0.3538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2105 ( 21059 PWs) bands (ev): -18.3430 -18.3430 -18.3385 -18.3385 -18.3235 -18.3235 -18.3197 -18.3197 -18.3126 -18.3126 -18.3125 -18.3125 -8.2620 -8.2620 -8.2619 -8.2619 -8.2229 -8.2229 -8.2219 -8.2219 -8.1848 -8.1848 -8.1828 -8.1828 -8.1737 -8.1737 -8.1731 -8.1731 -8.1508 -8.1508 -8.1492 -8.1492 -8.1291 -8.1291 -8.1283 -8.1283 -8.1249 -8.1249 -8.1224 -8.1224 -8.1113 -8.1113 -8.1104 -8.1104 -8.0943 -8.0943 -8.0926 -8.0926 -8.0867 -8.0867 -8.0864 -8.0864 -5.7903 -5.7903 -5.7748 -5.7748 -5.7431 -5.7431 -5.7377 -5.7377 -5.7352 -5.7352 -5.7251 -5.7251 -5.6945 -5.6945 -5.6906 -5.6906 -5.6722 -5.6722 -5.6694 -5.6694 -5.6495 -5.6495 -5.6363 -5.6363 -5.6283 -5.6283 -5.6244 -5.6244 -5.6163 -5.6163 -5.6061 -5.6061 -5.5937 -5.5937 -5.5852 -5.5852 -5.5684 -5.5684 -5.5622 -5.5622 -5.5143 -5.5143 -5.5070 -5.5070 -5.4884 -5.4884 -5.4849 -5.4849 -5.4797 -5.4797 -5.4731 -5.4731 -5.4636 -5.4636 -5.4561 -5.4561 -5.4446 -5.4446 -5.4382 -5.4382 -5.0044 -5.0044 -4.9961 -4.9961 -4.9845 -4.9845 -4.9638 -4.9638 -4.9498 -4.9498 -4.9342 -4.9342 -3.1688 -3.1688 -3.1426 -3.1426 -3.0950 -3.0950 -3.0843 -3.0843 -3.0827 -3.0827 -3.0670 -3.0670 -3.0128 -3.0128 -2.9962 -2.9962 -2.9789 -2.9789 -2.9539 -2.9539 -2.9021 -2.9021 -2.8985 -2.8985 -0.3811 -0.3811 -0.1424 -0.1424 1.4727 1.4727 1.6871 1.6871 1.8126 1.8126 1.8837 1.8837 2.4354 2.4354 2.4923 2.4923 3.0222 3.0222 3.0678 3.0678 6.8529 6.8529 6.9099 6.9099 7.2497 7.2497 7.3918 7.3918 7.4187 7.4187 7.6648 7.6648 7.8600 7.8600 7.9114 7.9114 8.4293 8.4293 8.4686 8.4686 8.5503 8.5503 8.7487 8.7487 9.0863 9.0863 9.2373 9.2373 9.6646 9.6646 9.9733 9.9733 10.0819 10.0819 10.3916 10.3916 10.5343 10.5343 10.7998 10.7998 11.1152 11.1152 11.2466 11.2466 11.3731 11.3731 11.8027 11.8027 11.9967 11.9967 12.1247 12.1247 12.1928 12.1928 12.3063 12.3063 12.4998 12.4998 12.5715 12.5715 12.6257 12.6257 12.7418 12.7418 12.8087 12.8087 12.8751 12.8751 12.9048 12.9048 12.9797 12.9797 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 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21080 PWs) bands (ev): -18.3411 -18.3411 -18.3351 -18.3351 -18.3236 -18.3236 -18.3209 -18.3209 -18.3154 -18.3154 -18.3132 -18.3132 -8.2609 -8.2609 -8.2602 -8.2602 -8.2219 -8.2219 -8.2208 -8.2208 -8.1846 -8.1846 -8.1813 -8.1813 -8.1762 -8.1762 -8.1741 -8.1741 -8.1513 -8.1513 -8.1483 -8.1483 -8.1291 -8.1291 -8.1266 -8.1266 -8.1253 -8.1253 -8.1217 -8.1217 -8.1119 -8.1119 -8.1106 -8.1106 -8.0949 -8.0949 -8.0931 -8.0931 -8.0892 -8.0892 -8.0876 -8.0876 -5.7869 -5.7869 -5.7688 -5.7688 -5.7434 -5.7434 -5.7379 -5.7379 -5.7313 -5.7313 -5.7167 -5.7167 -5.6923 -5.6923 -5.6850 -5.6850 -5.6767 -5.6767 -5.6717 -5.6717 -5.6574 -5.6574 -5.6452 -5.6452 -5.6291 -5.6291 -5.6254 -5.6254 -5.6177 -5.6177 -5.6102 -5.6102 -5.5996 -5.5996 -5.5865 -5.5865 -5.5718 -5.5718 -5.5651 -5.5651 -5.5239 -5.5239 -5.5051 -5.5051 -5.5047 -5.5047 -5.4880 -5.4880 -5.4828 -5.4828 -5.4749 -5.4749 -5.4625 -5.4625 -5.4536 -5.4536 -5.4471 -5.4471 -5.4407 -5.4407 -5.0016 -5.0016 -4.9868 -4.9868 -4.9766 -4.9766 -4.9651 -4.9651 -4.9483 -4.9483 -4.9357 -4.9357 -3.1715 -3.1715 -3.1601 -3.1601 -3.1317 -3.1317 -3.1063 -3.1063 -3.0604 -3.0604 -3.0348 -3.0348 -3.0152 -3.0152 -2.9983 -2.9983 -2.9857 -2.9857 -2.9335 -2.9335 -2.9219 -2.9219 -2.9010 -2.9010 -0.2406 -0.2406 0.0035 0.0035 1.5734 1.5734 1.6686 1.6686 1.7300 1.7300 1.9132 1.9132 2.1738 2.1738 2.4758 2.4758 2.8979 2.8979 3.1646 3.1646 6.7537 6.7537 7.1014 7.1014 7.3149 7.3149 7.5104 7.5104 7.6249 7.6249 7.8558 7.8558 7.9926 7.9926 8.1161 8.1161 8.3481 8.3481 8.4198 8.4198 8.5813 8.5813 8.7643 8.7643 9.0121 9.0121 9.1245 9.1245 9.5372 9.5372 9.7875 9.7875 10.2193 10.2193 10.3706 10.3706 10.4664 10.4664 10.6078 10.6078 10.7869 10.7869 11.0380 11.0380 11.1692 11.1692 11.3929 11.3929 11.5319 11.5319 11.6659 11.6659 11.8955 11.8955 11.9922 11.9922 12.1229 12.1229 12.3429 12.3429 12.3907 12.3907 12.5184 12.5184 12.7406 12.7406 12.8907 12.8907 13.0269 13.0269 13.3012 13.3013 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2105 ( 21067 PWs) bands (ev): -18.3398 -18.3398 -18.3369 -18.3369 -18.3225 -18.3225 -18.3213 -18.3213 -18.3149 -18.3149 -18.3138 -18.3138 -8.2608 -8.2608 -8.2603 -8.2603 -8.2217 -8.2217 -8.2211 -8.2211 -8.1849 -8.1849 -8.1836 -8.1836 -8.1740 -8.1740 -8.1731 -8.1731 -8.1505 -8.1505 -8.1490 -8.1490 -8.1291 -8.1291 -8.1280 -8.1280 -8.1243 -8.1243 -8.1226 -8.1226 -8.1116 -8.1116 -8.1106 -8.1106 -8.0945 -8.0945 -8.0932 -8.0932 -8.0889 -8.0889 -8.0880 -8.0880 -5.7787 -5.7787 -5.7689 -5.7689 -5.7393 -5.7393 -5.7372 -5.7372 -5.7298 -5.7298 -5.7215 -5.7215 -5.7035 -5.7035 -5.6953 -5.6953 -5.6765 -5.6765 -5.6730 -5.6730 -5.6524 -5.6524 -5.6408 -5.6408 -5.6288 -5.6288 -5.6248 -5.6248 -5.6170 -5.6170 -5.6081 -5.6081 -5.5977 -5.5977 -5.5922 -5.5922 -5.5736 -5.5736 -5.5647 -5.5647 -5.5153 -5.5153 -5.5056 -5.5056 -5.4980 -5.4980 -5.4904 -5.4904 -5.4809 -5.4809 -5.4780 -5.4780 -5.4644 -5.4644 -5.4586 -5.4586 -5.4465 -5.4465 -5.4426 -5.4426 -4.9927 -4.9927 -4.9809 -4.9809 -4.9763 -4.9763 -4.9625 -4.9625 -4.9543 -4.9543 -4.9440 -4.9440 -3.1717 -3.1717 -3.1484 -3.1484 -3.1267 -3.1267 -3.1048 -3.1048 -3.0658 -3.0658 -3.0432 -3.0432 -3.0198 -3.0198 -3.0097 -3.0097 -2.9718 -2.9718 -2.9468 -2.9468 -2.9154 -2.9154 -2.9000 -2.9000 -0.1680 -0.1680 -0.0433 -0.0433 1.5358 1.5358 1.6324 1.6324 1.7197 1.7197 1.7796 1.7796 2.3461 2.3461 2.4526 2.4526 2.9994 2.9994 3.1414 3.1414 6.8437 6.8437 7.0077 7.0077 7.3801 7.3801 7.5737 7.5737 7.6560 7.6560 7.7427 7.7427 7.8993 7.8993 8.0981 8.0981 8.3374 8.3374 8.4505 8.4505 8.5909 8.5909 8.6813 8.6813 9.0431 9.0431 9.1375 9.1375 9.5103 9.5103 9.7605 9.7605 9.9759 9.9759 10.1884 10.1884 10.5237 10.5237 10.6103 10.6103 10.8836 10.8836 11.0679 11.0679 11.2116 11.2116 11.4720 11.4720 11.6318 11.6318 11.7553 11.7553 11.9707 11.9707 12.0515 12.0515 12.2341 12.2341 12.3787 12.3787 12.6105 12.6105 12.6811 12.6811 12.8553 12.8553 12.9675 12.9675 13.0395 13.0395 13.1680 13.1680 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 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0702-0.0000 ( 21080 PWs) bands (ev): -18.3411 -18.3411 -18.3351 -18.3351 -18.3236 -18.3236 -18.3209 -18.3209 -18.3154 -18.3154 -18.3132 -18.3132 -8.2609 -8.2609 -8.2602 -8.2602 -8.2219 -8.2219 -8.2208 -8.2208 -8.1846 -8.1846 -8.1813 -8.1813 -8.1762 -8.1762 -8.1741 -8.1741 -8.1513 -8.1513 -8.1483 -8.1483 -8.1291 -8.1291 -8.1266 -8.1266 -8.1253 -8.1253 -8.1217 -8.1217 -8.1119 -8.1119 -8.1106 -8.1106 -8.0949 -8.0949 -8.0931 -8.0931 -8.0892 -8.0892 -8.0876 -8.0876 -5.7869 -5.7869 -5.7688 -5.7688 -5.7434 -5.7434 -5.7379 -5.7379 -5.7313 -5.7313 -5.7167 -5.7167 -5.6923 -5.6923 -5.6850 -5.6850 -5.6767 -5.6767 -5.6717 -5.6717 -5.6574 -5.6574 -5.6452 -5.6452 -5.6291 -5.6291 -5.6254 -5.6254 -5.6177 -5.6177 -5.6102 -5.6102 -5.5996 -5.5996 -5.5865 -5.5865 -5.5718 -5.5718 -5.5651 -5.5651 -5.5239 -5.5239 -5.5051 -5.5051 -5.5047 -5.5047 -5.4880 -5.4880 -5.4828 -5.4828 -5.4749 -5.4749 -5.4625 -5.4625 -5.4536 -5.4536 -5.4471 -5.4471 -5.4407 -5.4407 -5.0016 -5.0016 -4.9868 -4.9868 -4.9766 -4.9766 -4.9651 -4.9651 -4.9483 -4.9483 -4.9357 -4.9357 -3.1715 -3.1715 -3.1601 -3.1601 -3.1317 -3.1317 -3.1063 -3.1063 -3.0604 -3.0604 -3.0348 -3.0348 -3.0152 -3.0152 -2.9983 -2.9983 -2.9857 -2.9857 -2.9335 -2.9335 -2.9219 -2.9219 -2.9010 -2.9010 -0.2406 -0.2406 0.0035 0.0035 1.5734 1.5734 1.6686 1.6686 1.7300 1.7300 1.9132 1.9132 2.1738 2.1738 2.4758 2.4758 2.8979 2.8979 3.1646 3.1646 6.7537 6.7537 7.1014 7.1014 7.3149 7.3149 7.5104 7.5104 7.6249 7.6249 7.8558 7.8558 7.9926 7.9926 8.1161 8.1161 8.3481 8.3481 8.4198 8.4198 8.5813 8.5813 8.7643 8.7643 9.0121 9.0121 9.1245 9.1245 9.5372 9.5372 9.7875 9.7875 10.2193 10.2193 10.3706 10.3706 10.4664 10.4664 10.6078 10.6078 10.7869 10.7869 11.0380 11.0380 11.1692 11.1692 11.3929 11.3929 11.5319 11.5319 11.6659 11.6659 11.8955 11.8955 11.9922 11.9922 12.1229 12.1229 12.3429 12.3429 12.3907 12.3907 12.5184 12.5184 12.7406 12.7406 12.8907 12.8907 13.0269 13.0269 13.3012 13.3012 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0702 0.2105 ( 21067 PWs) bands (ev): -18.3398 -18.3398 -18.3369 -18.3369 -18.3225 -18.3225 -18.3213 -18.3213 -18.3149 -18.3149 -18.3138 -18.3138 -8.2608 -8.2608 -8.2603 -8.2603 -8.2217 -8.2217 -8.2211 -8.2211 -8.1849 -8.1849 -8.1836 -8.1836 -8.1740 -8.1740 -8.1731 -8.1731 -8.1505 -8.1505 -8.1490 -8.1490 -8.1291 -8.1291 -8.1280 -8.1280 -8.1243 -8.1243 -8.1226 -8.1226 -8.1116 -8.1116 -8.1106 -8.1106 -8.0945 -8.0945 -8.0932 -8.0932 -8.0889 -8.0889 -8.0880 -8.0880 -5.7787 -5.7787 -5.7689 -5.7689 -5.7393 -5.7393 -5.7372 -5.7372 -5.7298 -5.7298 -5.7215 -5.7215 -5.7035 -5.7035 -5.6953 -5.6953 -5.6765 -5.6765 -5.6730 -5.6730 -5.6524 -5.6524 -5.6408 -5.6408 -5.6288 -5.6288 -5.6248 -5.6248 -5.6170 -5.6170 -5.6081 -5.6081 -5.5977 -5.5977 -5.5922 -5.5922 -5.5736 -5.5736 -5.5647 -5.5647 -5.5153 -5.5153 -5.5056 -5.5056 -5.4980 -5.4980 -5.4904 -5.4904 -5.4809 -5.4809 -5.4780 -5.4780 -5.4644 -5.4644 -5.4586 -5.4586 -5.4465 -5.4465 -5.4426 -5.4426 -4.9927 -4.9927 -4.9809 -4.9809 -4.9763 -4.9763 -4.9625 -4.9625 -4.9543 -4.9543 -4.9440 -4.9440 -3.1717 -3.1717 -3.1484 -3.1484 -3.1267 -3.1267 -3.1048 -3.1048 -3.0658 -3.0658 -3.0432 -3.0432 -3.0198 -3.0198 -3.0097 -3.0097 -2.9718 -2.9718 -2.9468 -2.9468 -2.9154 -2.9154 -2.9000 -2.9000 -0.1680 -0.1680 -0.0433 -0.0433 1.5358 1.5358 1.6324 1.6324 1.7197 1.7197 1.7796 1.7796 2.3461 2.3461 2.4526 2.4526 2.9994 2.9994 3.1414 3.1414 6.8437 6.8437 7.0077 7.0077 7.3801 7.3801 7.5737 7.5737 7.6560 7.6560 7.7427 7.7427 7.8993 7.8993 8.0981 8.0981 8.3374 8.3374 8.4505 8.4505 8.5909 8.5909 8.6813 8.6813 9.0431 9.0431 9.1375 9.1375 9.5103 9.5103 9.7605 9.7605 9.9759 9.9759 10.1884 10.1884 10.5237 10.5237 10.6103 10.6103 10.8836 10.8836 11.0679 11.0679 11.2116 11.2116 11.4720 11.4720 11.6318 11.6318 11.7553 11.7553 11.9707 11.9707 12.0515 12.0515 12.2341 12.2341 12.3787 12.3787 12.6105 12.6105 12.6811 12.6811 12.8553 12.8553 12.9675 12.9675 13.0395 13.0395 13.1680 13.1680 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 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4109-0.0000 ( 21066 PWs) bands (ev): -18.3387 -18.3387 -18.3348 -18.3348 -18.3199 -18.3199 -18.3195 -18.3195 -18.3193 -18.3193 -18.3165 -18.3165 -8.2594 -8.2594 -8.2588 -8.2588 -8.2213 -8.2213 -8.2194 -8.2194 -8.1847 -8.1847 -8.1823 -8.1823 -8.1763 -8.1763 -8.1738 -8.1738 -8.1509 -8.1509 -8.1479 -8.1479 -8.1291 -8.1291 -8.1269 -8.1269 -8.1252 -8.1252 -8.1224 -8.1224 -8.1121 -8.1121 -8.1107 -8.1107 -8.0949 -8.0949 -8.0946 -8.0946 -8.0907 -8.0907 -8.0883 -8.0883 -5.7769 -5.7769 -5.7681 -5.7681 -5.7384 -5.7384 -5.7356 -5.7356 -5.7287 -5.7287 -5.7171 -5.7171 -5.7103 -5.7103 -5.6808 -5.6808 -5.6788 -5.6788 -5.6676 -5.6676 -5.6620 -5.6620 -5.6459 -5.6459 -5.6315 -5.6315 -5.6275 -5.6275 -5.6173 -5.6173 -5.6133 -5.6133 -5.6031 -5.6031 -5.5815 -5.5815 -5.5723 -5.5723 -5.5670 -5.5670 -5.5292 -5.5292 -5.5098 -5.5098 -5.5064 -5.5064 -5.4931 -5.4931 -5.4870 -5.4870 -5.4797 -5.4797 -5.4669 -5.4669 -5.4627 -5.4627 -5.4477 -5.4477 -5.4442 -5.4442 -4.9927 -4.9927 -4.9826 -4.9826 -4.9649 -4.9649 -4.9627 -4.9627 -4.9502 -4.9502 -4.9433 -4.9433 -3.1939 -3.1939 -3.1648 -3.1648 -3.1295 -3.1295 -3.1221 -3.1221 -3.1040 -3.1040 -3.0509 -3.0509 -3.0224 -3.0224 -2.9753 -2.9753 -2.9499 -2.9499 -2.9239 -2.9239 -2.9110 -2.9110 -2.8903 -2.8903 -0.0316 -0.0316 -0.0095 -0.0095 1.5921 1.5921 1.6884 1.6884 1.8159 1.8159 1.9584 1.9584 2.0426 2.0426 2.3077 2.3077 2.8302 2.8302 3.2523 3.2523 6.9185 6.9185 7.1297 7.1297 7.2642 7.2642 7.4562 7.4562 7.7774 7.7774 7.8463 7.8463 7.9762 7.9762 8.1526 8.1526 8.2712 8.2712 8.6130 8.6130 8.6722 8.6722 8.8509 8.8509 9.0202 9.0202 9.2131 9.2131 9.4203 9.4203 9.6220 9.6220 9.9060 9.9060 10.0629 10.0629 10.3785 10.3785 10.4866 10.4866 10.7386 10.7386 10.9996 10.9996 11.2836 11.2836 11.4489 11.4489 11.5902 11.5902 11.6517 11.6517 11.8920 11.8920 11.9537 11.9537 12.0356 12.0356 12.1659 12.1659 12.3373 12.3373 12.4089 12.4089 12.4263 12.4263 12.5954 12.5954 12.7536 12.7536 12.9805 12.9805 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 0.7510 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4109 0.2105 ( 21063 PWs) bands (ev): -18.3379 -18.3379 -18.3359 -18.3359 -18.3198 -18.3198 -18.3194 -18.3194 -18.3186 -18.3186 -18.3171 -18.3171 -8.2592 -8.2592 -8.2589 -8.2589 -8.2210 -8.2210 -8.2200 -8.2200 -8.1852 -8.1852 -8.1842 -8.1842 -8.1742 -8.1742 -8.1730 -8.1730 -8.1501 -8.1501 -8.1486 -8.1486 -8.1291 -8.1291 -8.1281 -8.1281 -8.1243 -8.1243 -8.1231 -8.1231 -8.1117 -8.1117 -8.1110 -8.1110 -8.0948 -8.0948 -8.0946 -8.0946 -8.0900 -8.0900 -8.0888 -8.0888 -5.7698 -5.7698 -5.7653 -5.7653 -5.7383 -5.7383 -5.7350 -5.7350 -5.7287 -5.7287 -5.7237 -5.7237 -5.7110 -5.7110 -5.6997 -5.6997 -5.6770 -5.6770 -5.6713 -5.6713 -5.6526 -5.6526 -5.6433 -5.6433 -5.6273 -5.6273 -5.6238 -5.6238 -5.6193 -5.6193 -5.6144 -5.6144 -5.5993 -5.5993 -5.5912 -5.5912 -5.5696 -5.5696 -5.5676 -5.5676 -5.5213 -5.5213 -5.5127 -5.5127 -5.5002 -5.5002 -5.4928 -5.4928 -5.4854 -5.4854 -5.4819 -5.4819 -5.4690 -5.4690 -5.4665 -5.4665 -5.4481 -5.4481 -5.4463 -5.4463 -4.9840 -4.9840 -4.9758 -4.9758 -4.9688 -4.9688 -4.9606 -4.9606 -4.9573 -4.9573 -4.9471 -4.9471 -3.1826 -3.1826 -3.1641 -3.1641 -3.1403 -3.1403 -3.1315 -3.1315 -3.0839 -3.0839 -3.0619 -3.0619 -3.0129 -3.0129 -2.9843 -2.9843 -2.9485 -2.9485 -2.9377 -2.9377 -2.8999 -2.8999 -2.8929 -2.8929 -0.0126 -0.0126 -0.0011 -0.0011 1.6416 1.6416 1.6560 1.6560 1.7220 1.7220 1.7617 1.7617 2.2178 2.2178 2.3101 2.3101 2.9814 2.9814 3.1977 3.1977 7.0851 7.0851 7.1494 7.1494 7.2863 7.2863 7.4615 7.4615 7.6000 7.6000 7.7683 7.7683 7.9297 7.9297 8.0128 8.0128 8.3508 8.3508 8.5603 8.5603 8.6828 8.6828 8.7914 8.7914 8.9916 8.9916 9.2222 9.2222 9.5081 9.5081 9.7283 9.7283 9.8688 9.8688 10.2296 10.2296 10.3630 10.3630 10.5718 10.5718 10.7870 10.7870 10.9374 10.9374 11.1901 11.1901 11.3264 11.3264 11.4895 11.4895 11.7340 11.7340 11.7981 11.7981 11.9306 11.9306 12.0347 12.0347 12.0776 12.0776 12.1958 12.1958 12.3392 12.3392 12.7177 12.7177 12.8272 12.8272 12.9288 12.9288 12.9827 12.9828 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 0.9790 0.9790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2704 0.0000 ( 21093 PWs) bands (ev): -18.3387 -18.3387 -18.3348 -18.3348 -18.3234 -18.3234 -18.3232 -18.3232 -18.3153 -18.3153 -18.3133 -18.3133 -8.2596 -8.2596 -8.2587 -8.2587 -8.2218 -8.2218 -8.2189 -8.2189 -8.1847 -8.1847 -8.1825 -8.1825 -8.1763 -8.1763 -8.1739 -8.1739 -8.1513 -8.1513 -8.1481 -8.1481 -8.1293 -8.1293 -8.1272 -8.1272 -8.1253 -8.1253 -8.1216 -8.1216 -8.1125 -8.1125 -8.1100 -8.1100 -8.0953 -8.0953 -8.0937 -8.0937 -8.0902 -8.0902 -8.0892 -8.0892 -5.7919 -5.7919 -5.7642 -5.7642 -5.7401 -5.7401 -5.7337 -5.7337 -5.7320 -5.7320 -5.7141 -5.7141 -5.7028 -5.7028 -5.6807 -5.6807 -5.6740 -5.6740 -5.6694 -5.6694 -5.6574 -5.6574 -5.6470 -5.6470 -5.6293 -5.6293 -5.6231 -5.6231 -5.6183 -5.6183 -5.6101 -5.6101 -5.6011 -5.6011 -5.5957 -5.5957 -5.5718 -5.5718 -5.5573 -5.5573 -5.5219 -5.5219 -5.5180 -5.5180 -5.5122 -5.5122 -5.4956 -5.4956 -5.4846 -5.4846 -5.4815 -5.4815 -5.4661 -5.4661 -5.4602 -5.4602 -5.4483 -5.4483 -5.4457 -5.4457 -4.9971 -4.9971 -4.9813 -4.9813 -4.9704 -4.9704 -4.9637 -4.9637 -4.9455 -4.9455 -4.9400 -4.9400 -3.1953 -3.1953 -3.1801 -3.1801 -3.1454 -3.1454 -3.1232 -3.1232 -3.0844 -3.0844 -3.0560 -3.0560 -3.0125 -3.0125 -2.9843 -2.9843 -2.9432 -2.9432 -2.9351 -2.9351 -2.8970 -2.8970 -2.8698 -2.8698 -0.1602 -0.1602 0.0526 0.0526 1.5292 1.5292 1.6466 1.6466 1.8104 1.8104 2.0153 2.0153 2.1764 2.1764 2.4132 2.4132 2.7723 2.7723 3.2753 3.2753 6.7221 6.7221 7.2356 7.2356 7.3007 7.3007 7.3816 7.3816 7.6227 7.6227 7.7986 7.7986 7.9208 7.9208 8.0611 8.0611 8.2878 8.2878 8.4016 8.4016 8.7352 8.7352 8.8453 8.8453 9.0090 9.0090 9.3481 9.3481 9.4050 9.4050 9.9229 9.9229 10.1267 10.1267 10.3165 10.3165 10.6085 10.6085 10.8212 10.8212 10.9152 10.9152 10.9798 10.9798 11.0485 11.0485 11.2826 11.2826 11.3493 11.3493 11.4782 11.4782 11.5782 11.5782 11.5850 11.5850 11.8926 11.8926 12.2110 12.2110 12.3232 12.3232 12.4253 12.4253 12.5714 12.5714 12.6420 12.6420 12.6810 12.6810 12.8724 12.8724 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 0.4660 0.4660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2704 0.2105 ( 21086 PWs) bands (ev): -18.3378 -18.3378 -18.3359 -18.3359 -18.3232 -18.3232 -18.3231 -18.3231 -18.3148 -18.3148 -18.3138 -18.3138 -8.2596 -8.2596 -8.2587 -8.2587 -8.2211 -8.2211 -8.2197 -8.2197 -8.1852 -8.1852 -8.1843 -8.1843 -8.1742 -8.1742 -8.1730 -8.1730 -8.1505 -8.1505 -8.1489 -8.1489 -8.1290 -8.1290 -8.1281 -8.1281 -8.1248 -8.1248 -8.1226 -8.1226 -8.1124 -8.1124 -8.1098 -8.1098 -8.0949 -8.0949 -8.0936 -8.0936 -8.0902 -8.0902 -8.0894 -8.0894 -5.7814 -5.7814 -5.7667 -5.7667 -5.7382 -5.7382 -5.7345 -5.7345 -5.7290 -5.7290 -5.7207 -5.7207 -5.7061 -5.7061 -5.6965 -5.6965 -5.6751 -5.6751 -5.6702 -5.6702 -5.6512 -5.6512 -5.6437 -5.6437 -5.6285 -5.6285 -5.6218 -5.6218 -5.6197 -5.6197 -5.6116 -5.6116 -5.5979 -5.5979 -5.5936 -5.5936 -5.5738 -5.5738 -5.5571 -5.5571 -5.5200 -5.5200 -5.5140 -5.5140 -5.5086 -5.5086 -5.4949 -5.4949 -5.4841 -5.4841 -5.4820 -5.4820 -5.4693 -5.4693 -5.4643 -5.4643 -5.4497 -5.4497 -5.4463 -5.4463 -4.9909 -4.9909 -4.9744 -4.9744 -4.9718 -4.9718 -4.9606 -4.9606 -4.9511 -4.9511 -4.9464 -4.9464 -3.1923 -3.1923 -3.1758 -3.1758 -3.1397 -3.1397 -3.1289 -3.1289 -3.0809 -3.0809 -3.0608 -3.0608 -3.0154 -3.0154 -2.9955 -2.9955 -2.9476 -2.9476 -2.9245 -2.9245 -2.8923 -2.8923 -2.8750 -2.8750 -0.0998 -0.0998 0.0083 0.0083 1.5923 1.5923 1.6398 1.6398 1.7496 1.7496 1.7991 1.7991 2.2994 2.2994 2.3851 2.3851 2.9714 2.9714 3.2151 3.2151 6.8332 6.8332 7.1334 7.1334 7.2180 7.2180 7.3993 7.3993 7.7041 7.7041 7.7747 7.7747 7.9680 7.9680 8.0502 8.0502 8.2186 8.2186 8.3652 8.3652 8.7392 8.7392 8.8658 8.8658 9.0549 9.0549 9.1882 9.1882 9.5776 9.5776 9.9340 9.9340 10.1762 10.1762 10.3772 10.3772 10.4677 10.4677 10.6931 10.6931 10.7600 10.7600 10.8802 10.8802 11.0157 11.0157 11.1200 11.1200 11.3581 11.3581 11.4647 11.4647 11.6075 11.6075 11.7249 11.7249 11.8516 11.8516 12.0337 12.0337 12.2438 12.2438 12.3577 12.3577 12.5475 12.5475 12.6559 12.6559 12.8839 12.8839 12.9903 12.9903 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 0.2787 0.2787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.9210 ev ! total energy = -1727.55848817 Ry Harris-Foulkes estimate = -1727.55848817 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -525.55770241 Ry hartree contribution = 381.66843374 Ry xc contribution = -445.29778488 Ry ewald contribution = -1138.37092767 Ry smearing contrib. (-TS) = -0.00050697 Ry convergence has been achieved in 11 iterations Writing output data file Ba3Pb5.save init_run : 5.32s CPU 5.50s WALL ( 1 calls) electrons : 262.86s CPU 264.62s WALL ( 1 calls) Called by init_run: wfcinit : 4.81s CPU 4.87s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 233.54s CPU 234.99s WALL ( 12 calls) sum_band : 26.55s CPU 26.80s 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 : 0.09s CPU 0.09s WALL ( 12 calls) newd : 2.69s CPU 2.74s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.36s WALL ( 250 calls) cegterg : 227.30s CPU 228.68s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.77s CPU 2.80s WALL ( 120 calls) addusdens : 1.01s CPU 1.01s WALL ( 12 calls) Called by *egterg: h_psi : 116.62s CPU 117.84s WALL ( 710 calls) s_psi : 17.16s CPU 17.16s WALL ( 710 calls) g_psi : 0.22s CPU 0.19s WALL ( 580 calls) cdiaghg : 67.88s CPU 68.00s WALL ( 690 calls) cegterg:over : 11.75s CPU 11.77s WALL ( 580 calls) cegterg:upda : 8.92s CPU 8.95s WALL ( 580 calls) cegterg:last : 3.28s CPU 3.32s WALL ( 120 calls) cdiaghg:chol : 3.88s CPU 3.90s WALL ( 690 calls) cdiaghg:inve : 3.22s CPU 3.24s WALL ( 690 calls) cdiaghg:para : 6.18s CPU 6.12s WALL ( 1380 calls) Called by h_psi: h_psi:vloc : 88.34s CPU 89.62s WALL ( 710 calls) h_psi:vnl : 27.67s CPU 27.65s WALL ( 710 calls) add_vuspsi : 14.56s CPU 14.55s WALL ( 710 calls) General routines calbec : 17.92s CPU 17.88s WALL ( 830 calls) fft : 0.27s CPU 0.26s WALL ( 366 calls) ffts : 0.05s CPU 0.06s WALL ( 96 calls) fftw : 100.42s CPU 101.93s WALL ( 373228 calls) interpolate : 0.12s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 56.47s CPU 57.20s WALL ( 373690 calls) PWSCF : 4m38.91s CPU 4m44.38s WALL This run was terminated on: 22:51: 6 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=