Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 1 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 65 53 14 2971 2192 317 Max 66 54 15 2975 2219 323 Sum 4689 3835 1057 214043 158847 23017 bravais-lattice index = 14 lattice parameter (alat) = 15.9060 a.u. unit-cell volume = 3325.1292 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 15.905975 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.297102 celldm(5)= -0.297102 celldm(6)= -0.297102 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.297102 0.954846 0.000000 ) a(3) = ( -0.297102 -0.403597 0.865355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.311152 0.488450 ) b(2) = ( 0.000000 1.047290 0.488450 ) b(3) = ( 0.000000 0.000000 1.155595 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 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 0.3851982), wk = 0.0740741 k( 3) = ( 0.0000000 0.3490966 0.1628165), wk = 0.0740741 k( 4) = ( 0.0000000 0.3490966 0.5480147), wk = 0.0740741 k( 5) = ( 0.0000000 0.3490966 -0.2223817), wk = 0.0740741 k( 6) = ( 0.3333333 0.1037175 0.1628165), wk = 0.0740741 k( 7) = ( 0.3333333 0.1037175 0.5480147), wk = 0.0740741 k( 8) = ( 0.3333333 0.1037175 -0.2223817), wk = 0.0740741 k( 9) = ( 0.3333333 0.4528140 0.3256331), wk = 0.0740741 k( 10) = ( 0.3333333 0.4528140 0.7108313), wk = 0.0740741 k( 11) = ( 0.3333333 0.4528140 -0.0595651), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2453791 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2453791 0.3851982), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2453791 -0.3851982), wk = 0.0740741 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 214043 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 158847 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 552, 130) NL pseudopotentials 1.11 Mb ( 276, 264) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2972) G-vector shells 0.02 Mb ( 2607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.38 Mb ( 552, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.05 Mb ( 264, 2, 130) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 107.98673, renormalised to 108.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.2 secs total energy = -417.67412660 Ry Harris-Foulkes estimate = -418.50105429 Ry estimated scf accuracy < 1.09674006 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.7 total cpu time spent up to now is 39.4 secs total energy = -417.53993882 Ry Harris-Foulkes estimate = -418.88872141 Ry estimated scf accuracy < 3.31002814 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.0 total cpu time spent up to now is 52.2 secs total energy = -418.22180842 Ry Harris-Foulkes estimate = -418.24719105 Ry estimated scf accuracy < 0.06879421 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 3.9 total cpu time spent up to now is 65.2 secs total energy = -418.24233264 Ry Harris-Foulkes estimate = -418.24579650 Ry estimated scf accuracy < 0.00976136 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-06, avg # of iterations = 8.9 total cpu time spent up to now is 82.2 secs total energy = -418.24363558 Ry Harris-Foulkes estimate = -418.24549176 Ry estimated scf accuracy < 0.00620623 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-06, avg # of iterations = 2.2 total cpu time spent up to now is 90.8 secs total energy = -418.24462651 Ry Harris-Foulkes estimate = -418.24481386 Ry estimated scf accuracy < 0.00075244 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.97E-07, avg # of iterations = 9.0 total cpu time spent up to now is 104.5 secs total energy = -418.24475891 Ry Harris-Foulkes estimate = -418.24478058 Ry estimated scf accuracy < 0.00004792 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-08, avg # of iterations = 7.4 total cpu time spent up to now is 122.5 secs total energy = -418.24476847 Ry Harris-Foulkes estimate = -418.24478617 Ry estimated scf accuracy < 0.00006501 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-08, avg # of iterations = 3.6 total cpu time spent up to now is 132.6 secs total energy = -418.24477653 Ry Harris-Foulkes estimate = -418.24477970 Ry estimated scf accuracy < 0.00001157 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 3.5 total cpu time spent up to now is 142.3 secs total energy = -418.24477806 Ry Harris-Foulkes estimate = -418.24477818 Ry estimated scf accuracy < 0.00000038 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 5.2 total cpu time spent up to now is 159.0 secs total energy = -418.24477830 Ry Harris-Foulkes estimate = -418.24477843 Ry estimated scf accuracy < 0.00000046 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 3.9 total cpu time spent up to now is 169.1 secs total energy = -418.24477834 Ry Harris-Foulkes estimate = -418.24477839 Ry estimated scf accuracy < 0.00000019 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 4.0 total cpu time spent up to now is 179.4 secs total energy = -418.24477835 Ry Harris-Foulkes estimate = -418.24477837 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 4.1 total cpu time spent up to now is 192.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19759 PWs) bands (ev): -10.6907 -10.6907 -10.2491 -10.2491 -10.2459 -10.2459 -10.2038 -10.2038 -10.2010 -10.2010 -10.1926 -10.1926 -9.8357 -9.8357 -9.8303 -9.8303 -9.7657 -9.7657 -9.7614 -9.7614 -9.7583 -9.7583 -9.7553 -9.7553 -0.1511 -0.1511 -0.0344 -0.0344 -0.0101 -0.0101 -0.0049 -0.0049 0.0006 0.0006 0.2578 0.2578 0.4488 0.4488 0.4922 0.4922 0.8096 0.8096 0.8328 0.8328 0.8587 0.8587 0.8825 0.8825 1.0615 1.0615 1.2580 1.2580 1.3505 1.3505 1.4237 1.4237 1.5692 1.5692 1.5753 1.5753 1.8024 1.8024 1.8174 1.8174 1.8489 1.8489 1.9696 1.9696 2.1172 2.1172 2.1320 2.1320 2.2199 2.2199 2.2923 2.2923 2.3008 2.3008 2.5207 2.5207 2.6246 2.6246 2.6739 2.6739 2.8300 2.8300 2.9967 2.9967 3.1245 3.1245 3.1694 3.1694 3.4583 3.4583 3.5499 3.5499 4.2924 4.2924 5.3000 5.3000 5.3591 5.3591 5.3653 5.3653 5.6470 5.6470 5.8416 5.8416 5.8881 5.8881 6.6258 6.6258 7.4307 7.4307 7.4449 7.4449 7.4668 7.4668 7.4749 7.4749 7.6021 7.6021 7.6460 7.6460 7.6626 7.6626 7.7245 7.7246 7.8552 7.8570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8981 0.8981 0.2239 0.2239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3852 ( 19861 PWs) bands (ev): -10.6002 -10.6002 -10.3774 -10.3774 -10.2840 -10.2840 -10.2112 -10.2112 -10.1612 -10.1612 -10.1457 -10.1457 -9.9286 -9.9286 -9.7931 -9.7931 -9.7834 -9.7834 -9.7683 -9.7683 -9.7373 -9.7373 -9.7069 -9.7069 -0.2782 -0.2782 -0.1095 -0.1095 -0.0170 -0.0170 0.1619 0.1619 0.2577 0.2577 0.3196 0.3196 0.4755 0.4755 0.5742 0.5742 0.6589 0.6589 0.7577 0.7577 0.8029 0.8029 1.0635 1.0635 1.1252 1.1252 1.1790 1.1790 1.2674 1.2674 1.3462 1.3462 1.4568 1.4568 1.6295 1.6295 1.7496 1.7496 1.8086 1.8086 1.8867 1.8867 1.9602 1.9602 2.0718 2.0718 2.2126 2.2126 2.2487 2.2487 2.3270 2.3270 2.4542 2.4542 2.5350 2.5350 2.6489 2.6489 2.7530 2.7530 2.7910 2.7910 2.8934 2.8934 3.0356 3.0356 3.1617 3.1617 3.1803 3.1803 3.3815 3.3815 4.4108 4.4108 5.1594 5.1594 5.3601 5.3601 5.5034 5.5034 5.7019 5.7019 5.7894 5.7894 5.9113 5.9113 6.4644 6.4644 7.3783 7.3783 7.4261 7.4261 7.5175 7.5175 7.5580 7.5580 7.6043 7.6043 7.7536 7.7536 7.7828 7.7828 7.8413 7.8413 7.8741 7.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0499 0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3491 0.1628 ( 19861 PWs) bands (ev): -10.6002 -10.6002 -10.3774 -10.3774 -10.2840 -10.2840 -10.2111 -10.2111 -10.1612 -10.1612 -10.1457 -10.1457 -9.9286 -9.9286 -9.7931 -9.7931 -9.7834 -9.7834 -9.7683 -9.7683 -9.7373 -9.7373 -9.7070 -9.7070 -0.2782 -0.2782 -0.1095 -0.1095 -0.0170 -0.0170 0.1619 0.1619 0.2577 0.2577 0.3196 0.3196 0.4755 0.4755 0.5742 0.5742 0.6589 0.6589 0.7577 0.7577 0.8029 0.8029 1.0635 1.0635 1.1252 1.1252 1.1790 1.1790 1.2674 1.2674 1.3462 1.3462 1.4568 1.4568 1.6295 1.6295 1.7496 1.7496 1.8086 1.8086 1.8867 1.8867 1.9602 1.9602 2.0718 2.0718 2.2126 2.2126 2.2487 2.2487 2.3270 2.3270 2.4542 2.4542 2.5350 2.5350 2.6489 2.6489 2.7530 2.7530 2.7910 2.7910 2.8934 2.8934 3.0356 3.0356 3.1617 3.1617 3.1803 3.1803 3.3815 3.3815 4.4108 4.4108 5.1594 5.1594 5.3601 5.3601 5.5034 5.5034 5.7018 5.7018 5.7894 5.7894 5.9113 5.9113 6.4644 6.4644 7.3783 7.3783 7.4261 7.4261 7.5175 7.5175 7.5580 7.5580 7.6043 7.6043 7.7536 7.7536 7.7828 7.7828 7.8413 7.8413 7.8741 7.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0499 0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3491 0.5480 ( 19830 PWs) bands (ev): -10.4832 -10.4832 -10.4501 -10.4501 -10.3430 -10.3430 -10.1864 -10.1864 -10.1690 -10.1690 -10.1335 -10.1335 -9.9610 -9.9610 -9.8162 -9.8162 -9.7853 -9.7853 -9.7466 -9.7466 -9.7324 -9.7324 -9.6994 -9.6994 -0.2328 -0.2328 -0.1604 -0.1604 0.0156 0.0156 0.2240 0.2240 0.2654 0.2654 0.4125 0.4125 0.4933 0.4933 0.6327 0.6327 0.6815 0.6815 0.8090 0.8090 0.9103 0.9103 1.0236 1.0236 1.1121 1.1121 1.2085 1.2085 1.2827 1.2827 1.3740 1.3740 1.4720 1.4720 1.5616 1.5616 1.6809 1.6809 1.7190 1.7190 1.8174 1.8174 1.8925 1.8925 2.0381 2.0381 2.1291 2.1291 2.1863 2.1863 2.3187 2.3187 2.3939 2.3939 2.5071 2.5071 2.6373 2.6373 2.7363 2.7363 2.8203 2.8203 2.8959 2.8959 2.9582 2.9582 3.0379 3.0379 3.2040 3.2040 3.4344 3.4344 4.4640 4.4640 5.1652 5.1652 5.3801 5.3801 5.5069 5.5069 5.7358 5.7358 5.8418 5.8418 5.9123 5.9123 6.4611 6.4611 7.3691 7.3691 7.4820 7.4820 7.5425 7.5425 7.5963 7.5963 7.7145 7.7145 7.7395 7.7395 7.7891 7.7891 7.8504 7.8504 7.9476 7.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0466 0.0466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3491-0.2224 ( 19865 PWs) bands (ev): -10.5815 -10.5815 -10.3607 -10.3607 -10.2883 -10.2883 -10.2012 -10.2012 -10.1661 -10.1661 -10.1507 -10.1507 -9.9078 -9.9078 -9.8729 -9.8729 -9.7866 -9.7866 -9.7547 -9.7547 -9.7347 -9.7347 -9.7024 -9.7024 -0.1531 -0.1531 -0.0819 -0.0819 0.0183 0.0183 0.1158 0.1158 0.3177 0.3177 0.3827 0.3827 0.4934 0.4934 0.5987 0.5987 0.7170 0.7170 0.7878 0.7878 0.8386 0.8386 1.0089 1.0089 1.0880 1.0880 1.2312 1.2312 1.3219 1.3219 1.4073 1.4073 1.5232 1.5232 1.5885 1.5885 1.6593 1.6593 1.7364 1.7364 1.7962 1.7962 1.9230 1.9230 1.9682 1.9682 2.0591 2.0591 2.1515 2.1515 2.2821 2.2821 2.3741 2.3741 2.4548 2.4548 2.5528 2.5528 2.6453 2.6453 2.7952 2.7952 2.9246 2.9246 3.0328 3.0328 3.1857 3.1857 3.2293 3.2293 3.4713 3.4713 4.4673 4.4673 5.1358 5.1358 5.3964 5.3964 5.5123 5.5123 5.7537 5.7537 5.8426 5.8426 5.9386 5.9386 6.6546 6.6546 7.4448 7.4448 7.4797 7.4797 7.5265 7.5265 7.5499 7.5499 7.6603 7.6603 7.7002 7.7002 7.7397 7.7397 7.7754 7.7754 7.9920 7.9920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8908 0.8908 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1037 0.1628 ( 19861 PWs) bands (ev): -10.6002 -10.6002 -10.3774 -10.3774 -10.2840 -10.2840 -10.2112 -10.2112 -10.1612 -10.1612 -10.1457 -10.1457 -9.9286 -9.9286 -9.7931 -9.7931 -9.7834 -9.7834 -9.7683 -9.7683 -9.7373 -9.7373 -9.7070 -9.7070 -0.2782 -0.2782 -0.1095 -0.1095 -0.0170 -0.0170 0.1619 0.1619 0.2577 0.2577 0.3196 0.3196 0.4755 0.4755 0.5742 0.5742 0.6589 0.6589 0.7577 0.7577 0.8029 0.8029 1.0635 1.0635 1.1252 1.1252 1.1790 1.1790 1.2674 1.2674 1.3462 1.3462 1.4568 1.4568 1.6295 1.6295 1.7496 1.7496 1.8086 1.8086 1.8867 1.8867 1.9602 1.9602 2.0718 2.0718 2.2126 2.2126 2.2487 2.2487 2.3270 2.3270 2.4542 2.4542 2.5350 2.5350 2.6488 2.6488 2.7530 2.7530 2.7910 2.7910 2.8934 2.8934 3.0356 3.0356 3.1617 3.1617 3.1803 3.1803 3.3815 3.3815 4.4108 4.4108 5.1594 5.1594 5.3601 5.3601 5.5034 5.5034 5.7018 5.7018 5.7894 5.7894 5.9113 5.9113 6.4644 6.4644 7.3783 7.3783 7.4261 7.4261 7.5175 7.5175 7.5580 7.5580 7.6043 7.6043 7.7535 7.7535 7.7828 7.7828 7.8413 7.8413 7.8741 7.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0498 0.0498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1037 0.5480 ( 19830 PWs) bands (ev): -10.4832 -10.4832 -10.4501 -10.4501 -10.3430 -10.3430 -10.1864 -10.1864 -10.1690 -10.1690 -10.1335 -10.1335 -9.9610 -9.9610 -9.8162 -9.8162 -9.7853 -9.7853 -9.7466 -9.7466 -9.7324 -9.7324 -9.6994 -9.6994 -0.2328 -0.2328 -0.1604 -0.1604 0.0156 0.0156 0.2240 0.2240 0.2654 0.2654 0.4125 0.4125 0.4933 0.4933 0.6327 0.6327 0.6815 0.6815 0.8090 0.8090 0.9103 0.9103 1.0236 1.0236 1.1121 1.1121 1.2085 1.2085 1.2828 1.2828 1.3740 1.3740 1.4720 1.4720 1.5616 1.5616 1.6809 1.6809 1.7190 1.7190 1.8174 1.8174 1.8925 1.8925 2.0381 2.0381 2.1291 2.1291 2.1863 2.1863 2.3187 2.3187 2.3939 2.3939 2.5071 2.5071 2.6373 2.6373 2.7363 2.7363 2.8203 2.8203 2.8959 2.8959 2.9582 2.9582 3.0379 3.0379 3.2040 3.2040 3.4344 3.4344 4.4640 4.4640 5.1652 5.1652 5.3801 5.3801 5.5069 5.5069 5.7358 5.7358 5.8418 5.8418 5.9123 5.9123 6.4611 6.4611 7.3691 7.3691 7.4820 7.4820 7.5426 7.5426 7.5963 7.5963 7.7145 7.7145 7.7395 7.7395 7.7891 7.7891 7.8504 7.8504 7.9476 7.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8963 0.8963 0.0466 0.0466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1037-0.2224 ( 19865 PWs) bands (ev): -10.5815 -10.5815 -10.3607 -10.3607 -10.2883 -10.2883 -10.2012 -10.2012 -10.1662 -10.1662 -10.1507 -10.1507 -9.9078 -9.9078 -9.8729 -9.8729 -9.7866 -9.7866 -9.7547 -9.7547 -9.7347 -9.7347 -9.7024 -9.7024 -0.1531 -0.1531 -0.0819 -0.0819 0.0183 0.0183 0.1158 0.1158 0.3177 0.3177 0.3827 0.3827 0.4934 0.4934 0.5987 0.5987 0.7170 0.7170 0.7878 0.7878 0.8386 0.8386 1.0089 1.0089 1.0880 1.0880 1.2312 1.2312 1.3219 1.3219 1.4073 1.4073 1.5232 1.5232 1.5885 1.5885 1.6593 1.6593 1.7364 1.7364 1.7962 1.7962 1.9230 1.9230 1.9682 1.9682 2.0591 2.0591 2.1515 2.1515 2.2821 2.2821 2.3741 2.3741 2.4548 2.4548 2.5528 2.5528 2.6453 2.6453 2.7952 2.7952 2.9246 2.9246 3.0328 3.0328 3.1857 3.1857 3.2293 3.2293 3.4713 3.4713 4.4673 4.4673 5.1358 5.1358 5.3963 5.3963 5.5123 5.5123 5.7537 5.7537 5.8427 5.8427 5.9386 5.9386 6.6546 6.6546 7.4448 7.4448 7.4797 7.4797 7.5265 7.5265 7.5499 7.5499 7.6603 7.6603 7.7002 7.7002 7.7397 7.7397 7.7754 7.7754 7.9920 7.9921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8907 0.8907 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4528 0.3256 ( 19830 PWs) bands (ev): -10.4832 -10.4832 -10.4501 -10.4501 -10.3430 -10.3430 -10.1864 -10.1864 -10.1690 -10.1690 -10.1335 -10.1335 -9.9610 -9.9610 -9.8162 -9.8162 -9.7853 -9.7853 -9.7465 -9.7465 -9.7324 -9.7324 -9.6994 -9.6994 -0.2328 -0.2328 -0.1604 -0.1604 0.0156 0.0156 0.2240 0.2240 0.2654 0.2654 0.4125 0.4125 0.4933 0.4933 0.6326 0.6326 0.6815 0.6815 0.8090 0.8090 0.9103 0.9103 1.0236 1.0236 1.1121 1.1121 1.2085 1.2085 1.2828 1.2828 1.3740 1.3740 1.4720 1.4720 1.5616 1.5616 1.6809 1.6809 1.7190 1.7190 1.8174 1.8174 1.8925 1.8925 2.0381 2.0381 2.1291 2.1291 2.1863 2.1863 2.3187 2.3187 2.3939 2.3939 2.5071 2.5071 2.6373 2.6373 2.7363 2.7363 2.8203 2.8203 2.8959 2.8959 2.9582 2.9582 3.0379 3.0379 3.2040 3.2040 3.4344 3.4344 4.4640 4.4640 5.1651 5.1651 5.3801 5.3801 5.5069 5.5069 5.7358 5.7358 5.8418 5.8418 5.9123 5.9123 6.4611 6.4611 7.3691 7.3691 7.4820 7.4820 7.5425 7.5425 7.5963 7.5963 7.7145 7.7145 7.7395 7.7395 7.7891 7.7891 7.8504 7.8504 7.9476 7.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0465 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4528 0.7108 ( 19840 PWs) bands (ev): -10.4423 -10.4423 -10.4385 -10.4385 -10.3641 -10.3641 -10.1701 -10.1701 -10.1693 -10.1693 -10.1456 -10.1456 -9.9699 -9.9699 -9.8364 -9.8364 -9.7934 -9.7934 -9.7898 -9.7898 -9.7002 -9.7002 -9.6966 -9.6966 -0.1049 -0.1049 -0.0173 -0.0173 -0.0144 -0.0144 0.1476 0.1476 0.3589 0.3589 0.4004 0.4004 0.5336 0.5336 0.5701 0.5701 0.6327 0.6327 0.7719 0.7719 1.0072 1.0072 1.1326 1.1326 1.1337 1.1337 1.3464 1.3464 1.3754 1.3754 1.4322 1.4322 1.5640 1.5640 1.5675 1.5675 1.6636 1.6636 1.7048 1.7048 1.7476 1.7476 1.8444 1.8444 1.9207 1.9207 1.9313 1.9313 2.0245 2.0245 2.1386 2.1386 2.2034 2.2034 2.2400 2.2400 2.6150 2.6150 2.6723 2.6723 2.7889 2.7889 2.9339 2.9339 2.9340 2.9340 3.0930 3.0930 3.3957 3.3957 3.4834 3.4834 4.5247 4.5247 5.3117 5.3117 5.3118 5.3118 5.4226 5.4226 5.8213 5.8213 5.8525 5.8525 5.9469 5.9469 6.6765 6.6765 7.5056 7.5056 7.5097 7.5097 7.5667 7.5667 7.5761 7.5761 7.6093 7.6093 7.7177 7.7177 7.8371 7.8371 7.8469 7.8469 7.9557 7.9557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9751 0.9751 0.7978 0.7978 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4528-0.0596 ( 19876 PWs) bands (ev): -10.5118 -10.5118 -10.4007 -10.4007 -10.2554 -10.2554 -10.2195 -10.2195 -10.2133 -10.2133 -10.1384 -10.1384 -9.9133 -9.9133 -9.8799 -9.8799 -9.8159 -9.8159 -9.7844 -9.7844 -9.6959 -9.6959 -9.6883 -9.6883 -0.2081 -0.2081 -0.1377 -0.1377 0.1867 0.1867 0.2482 0.2482 0.3613 0.3613 0.4359 0.4359 0.5197 0.5197 0.5979 0.5979 0.7131 0.7131 0.8283 0.8283 0.9156 0.9156 0.9781 0.9781 1.1153 1.1153 1.2083 1.2083 1.3568 1.3568 1.4156 1.4156 1.4981 1.4981 1.5961 1.5961 1.6533 1.6533 1.6802 1.6802 1.7281 1.7281 1.8409 1.8409 1.9235 1.9235 1.9895 1.9895 2.0738 2.0738 2.1551 2.1551 2.2817 2.2817 2.4450 2.4450 2.5709 2.5709 2.6514 2.6514 2.8046 2.8046 2.8918 2.8918 3.0524 3.0524 3.1950 3.1950 3.2596 3.2596 3.3661 3.3661 4.5210 4.5210 5.3345 5.3345 5.4050 5.4050 5.4327 5.4327 5.7676 5.7676 5.8015 5.8015 5.8925 5.8925 6.5213 6.5213 7.4910 7.4910 7.5295 7.5295 7.6278 7.6278 7.6748 7.6748 7.7383 7.7383 7.7629 7.7629 7.8079 7.8079 7.8574 7.8575 7.9707 7.9708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9941 0.9941 0.1727 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2454-0.0000 ( 19865 PWs) bands (ev): -10.5815 -10.5815 -10.3607 -10.3607 -10.2883 -10.2883 -10.2012 -10.2012 -10.1661 -10.1661 -10.1507 -10.1507 -9.9078 -9.9078 -9.8729 -9.8729 -9.7866 -9.7866 -9.7547 -9.7547 -9.7347 -9.7347 -9.7024 -9.7024 -0.1531 -0.1531 -0.0819 -0.0819 0.0183 0.0183 0.1158 0.1158 0.3177 0.3177 0.3827 0.3827 0.4934 0.4934 0.5987 0.5987 0.7170 0.7170 0.7878 0.7878 0.8386 0.8386 1.0089 1.0089 1.0880 1.0880 1.2312 1.2312 1.3219 1.3219 1.4073 1.4073 1.5232 1.5232 1.5885 1.5885 1.6593 1.6593 1.7364 1.7364 1.7962 1.7962 1.9230 1.9230 1.9682 1.9682 2.0591 2.0591 2.1515 2.1515 2.2821 2.2821 2.3741 2.3741 2.4548 2.4548 2.5528 2.5528 2.6453 2.6453 2.7952 2.7952 2.9246 2.9246 3.0328 3.0328 3.1857 3.1857 3.2293 3.2293 3.4713 3.4713 4.4673 4.4673 5.1358 5.1358 5.3963 5.3963 5.5123 5.5123 5.7537 5.7537 5.8426 5.8426 5.9386 5.9386 6.6546 6.6546 7.4448 7.4448 7.4797 7.4797 7.5265 7.5265 7.5498 7.5498 7.6603 7.6603 7.7002 7.7002 7.7397 7.7397 7.7754 7.7754 7.9921 7.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8908 0.8908 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2454 0.3852 ( 19876 PWs) bands (ev): -10.5118 -10.5118 -10.4007 -10.4007 -10.2554 -10.2554 -10.2195 -10.2195 -10.2133 -10.2133 -10.1384 -10.1384 -9.9133 -9.9133 -9.8799 -9.8799 -9.8159 -9.8159 -9.7844 -9.7844 -9.6959 -9.6959 -9.6883 -9.6883 -0.2081 -0.2081 -0.1377 -0.1377 0.1867 0.1867 0.2482 0.2482 0.3613 0.3613 0.4359 0.4359 0.5197 0.5197 0.5979 0.5979 0.7131 0.7131 0.8283 0.8283 0.9156 0.9156 0.9781 0.9781 1.1153 1.1153 1.2083 1.2083 1.3568 1.3568 1.4156 1.4156 1.4981 1.4981 1.5961 1.5961 1.6533 1.6533 1.6802 1.6802 1.7281 1.7281 1.8409 1.8409 1.9235 1.9235 1.9895 1.9895 2.0737 2.0737 2.1551 2.1551 2.2817 2.2817 2.4450 2.4450 2.5709 2.5709 2.6514 2.6514 2.8046 2.8046 2.8918 2.8918 3.0524 3.0524 3.1950 3.1950 3.2596 3.2596 3.3661 3.3661 4.5210 4.5210 5.3345 5.3345 5.4050 5.4050 5.4327 5.4327 5.7676 5.7676 5.8016 5.8016 5.8925 5.8925 6.5213 6.5213 7.4910 7.4910 7.5295 7.5295 7.6278 7.6278 7.6748 7.6748 7.7383 7.7383 7.7629 7.7629 7.8079 7.8079 7.8575 7.8575 7.9707 7.9709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9940 0.9940 0.1727 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2454-0.3852 ( 19876 PWs) bands (ev): -10.5118 -10.5118 -10.4007 -10.4007 -10.2554 -10.2554 -10.2196 -10.2196 -10.2133 -10.2133 -10.1384 -10.1384 -9.9133 -9.9133 -9.8799 -9.8799 -9.8159 -9.8159 -9.7845 -9.7845 -9.6959 -9.6959 -9.6883 -9.6883 -0.2081 -0.2081 -0.1377 -0.1377 0.1867 0.1867 0.2482 0.2482 0.3613 0.3613 0.4359 0.4359 0.5197 0.5197 0.5979 0.5979 0.7131 0.7131 0.8283 0.8283 0.9156 0.9156 0.9781 0.9781 1.1153 1.1153 1.2083 1.2083 1.3568 1.3568 1.4156 1.4156 1.4981 1.4981 1.5961 1.5961 1.6533 1.6533 1.6802 1.6802 1.7281 1.7281 1.8409 1.8409 1.9235 1.9235 1.9895 1.9895 2.0737 2.0737 2.1551 2.1551 2.2817 2.2817 2.4450 2.4450 2.5709 2.5709 2.6514 2.6514 2.8046 2.8046 2.8918 2.8918 3.0524 3.0524 3.1950 3.1950 3.2596 3.2596 3.3661 3.3661 4.5210 4.5210 5.3345 5.3345 5.4050 5.4050 5.4327 5.4327 5.7676 5.7676 5.8015 5.8015 5.8925 5.8925 6.5213 6.5213 7.4910 7.4910 7.5295 7.5295 7.6278 7.6278 7.6748 7.6748 7.7383 7.7383 7.7629 7.7629 7.8080 7.8080 7.8574 7.8574 7.9709 7.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9941 0.9941 0.1727 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.8712 ev ! total energy = -418.24477836 Ry Harris-Foulkes estimate = -418.24477837 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.58285877 Ry hartree contribution = 50.23500275 Ry xc contribution = -143.61957532 Ry ewald contribution = -328.44218242 Ry smearing contrib. (-TS) = -0.00088214 Ry convergence has been achieved in 14 iterations Writing output data file ZrBr2.save init_run : 4.80s CPU 4.96s WALL ( 1 calls) electrons : 183.04s CPU 186.73s WALL ( 1 calls) Called by init_run: wfcinit : 4.50s CPU 4.59s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 163.27s CPU 166.63s WALL ( 15 calls) sum_band : 19.05s CPU 19.32s WALL ( 15 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.20s CPU 0.20s WALL ( 15 calls) newd : 0.24s CPU 0.24s WALL ( 15 calls) mix_rho : 0.16s CPU 0.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.30s WALL ( 434 calls) cegterg : 159.58s CPU 162.62s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.29s CPU 0.33s WALL ( 210 calls) addusdens : 0.13s CPU 0.16s WALL ( 15 calls) Called by *egterg: h_psi : 92.57s CPU 93.89s WALL ( 1196 calls) s_psi : 4.21s CPU 4.15s WALL ( 1196 calls) g_psi : 0.18s CPU 0.16s WALL ( 972 calls) cdiaghg : 46.44s CPU 46.58s WALL ( 1168 calls) cegterg:over : 8.08s CPU 8.10s WALL ( 972 calls) cegterg:upda : 6.31s CPU 6.32s WALL ( 972 calls) cegterg:last : 2.04s CPU 2.07s WALL ( 210 calls) cdiaghg:chol : 1.90s CPU 1.96s WALL ( 1168 calls) cdiaghg:inve : 1.64s CPU 1.62s WALL ( 1168 calls) cdiaghg:para : 3.41s CPU 3.44s WALL ( 2336 calls) Called by h_psi: h_psi:vloc : 80.88s CPU 82.06s WALL ( 1196 calls) h_psi:vnl : 11.44s CPU 11.59s WALL ( 1196 calls) add_vuspsi : 4.82s CPU 4.88s WALL ( 1196 calls) General routines calbec : 9.05s CPU 9.09s WALL ( 1406 calls) fft : 0.55s CPU 0.53s WALL ( 459 calls) ffts : 0.06s CPU 0.06s WALL ( 120 calls) fftw : 91.92s CPU 93.15s WALL ( 354588 calls) interpolate : 0.20s CPU 0.20s WALL ( 120 calls) Parallel routines fft_scatter : 61.42s CPU 63.01s WALL ( 355167 calls) PWSCF : 3m15.56s CPU 3m21.46s WALL This run was terminated on: 4:18:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=