Program PWSCF v.5.1.1 starts on 23Jul2015 at 16:44:37 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 28 8 2013 1140 176 Max 42 29 9 2020 1155 179 Sum 1993 1375 403 96793 55095 8519 bravais-lattice index = 14 lattice parameter (alat) = 7.1286 a.u. unit-cell volume = 1306.4942 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 268.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.128613 celldm(2)= 1.840628 celldm(3)= 1.959415 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.840628 0.000000 ) a(3) = ( 0.000000 0.000000 1.959415 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.543293 -0.000000 ) b(3) = ( 0.000000 0.000000 0.510356 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Zr 12.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1701188), wk = 0.0370370 k( 3) = ( 0.0000000 0.1810976 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1810976 0.1701188), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1701188), wk = 0.0740741 k( 7) = ( 0.1666667 0.1810976 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1810976 0.1701188), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1701188), wk = 0.0740741 k( 11) = ( 0.3333333 0.1810976 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1810976 0.1701188), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1701188), wk = 0.0370370 k( 15) = ( -0.5000000 0.1810976 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1810976 0.1701188), wk = 0.0370370 k( 17) = ( 0.0000000 0.1810976 -0.1701188), wk = 0.0370370 k( 18) = ( -0.1666667 0.1810976 -0.1701188), wk = 0.0740741 k( 19) = ( -0.3333333 0.1810976 -0.1701188), wk = 0.0740741 k( 20) = ( 0.5000000 0.1810976 -0.1701188), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 96793 G-vectors FFT dimensions: ( 40, 72, 75) Smooth grid: 55095 G-vectors FFT dimensions: ( 32, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 300, 86) NL pseudopotentials 0.62 Mb ( 150, 272) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2015) G-vector shells 0.01 Mb ( 1028) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 300, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 71.99048, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 44.3 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 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 = 2.71E-04, avg # of iterations = 4.2 total cpu time spent up to now is 75.9 secs total energy = -512.32075543 Ry Harris-Foulkes estimate = -512.40351899 Ry estimated scf accuracy < 0.22793757 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 2.3 total cpu time spent up to now is 90.7 secs total energy = -512.34562758 Ry Harris-Foulkes estimate = -512.35160213 Ry estimated scf accuracy < 0.02929583 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 4.07E-05, avg # of iterations = 6.5 total cpu time spent up to now is 108.6 secs total energy = -512.34447930 Ry Harris-Foulkes estimate = -512.34718928 Ry estimated scf accuracy < 0.01024708 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 8.7 total cpu time spent up to now is 133.7 secs total energy = -512.34575619 Ry Harris-Foulkes estimate = -512.34595551 Ry estimated scf accuracy < 0.00087607 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 8.1 total cpu time spent up to now is 158.1 secs total energy = -512.34577925 Ry Harris-Foulkes estimate = -512.34594466 Ry estimated scf accuracy < 0.00084962 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.2 total cpu time spent up to now is 171.6 secs total energy = -512.34588530 Ry Harris-Foulkes estimate = -512.34594023 Ry estimated scf accuracy < 0.00021972 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 184.2 secs total energy = -512.34590255 Ry Harris-Foulkes estimate = -512.34590884 Ry estimated scf accuracy < 0.00002717 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 4.0 total cpu time spent up to now is 202.8 secs total energy = -512.34591029 Ry Harris-Foulkes estimate = -512.34591819 Ry estimated scf accuracy < 0.00001816 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.4 total cpu time spent up to now is 216.8 secs total energy = -512.34591286 Ry Harris-Foulkes estimate = -512.34591310 Ry estimated scf accuracy < 0.00000066 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 4.4 total cpu time spent up to now is 241.1 secs total energy = -512.34591282 Ry Harris-Foulkes estimate = -512.34591374 Ry estimated scf accuracy < 0.00000170 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 3.3 total cpu time spent up to now is 259.9 secs total energy = -512.34591324 Ry Harris-Foulkes estimate = -512.34591328 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.4 total cpu time spent up to now is 275.8 secs total energy = -512.34591326 Ry Harris-Foulkes estimate = -512.34591327 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 2.4 total cpu time spent up to now is 289.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6857 PWs) bands (ev): -37.1129 -37.1129 -37.1062 -37.1062 -37.0741 -37.0741 -37.0674 -37.0674 -16.4278 -16.4278 -16.4057 -16.4057 -16.3440 -16.3440 -16.3028 -16.3028 -14.7345 -14.7345 -14.7166 -14.7166 -14.6829 -14.6829 -14.6492 -14.6492 -14.6082 -14.6082 -14.5966 -14.5966 -14.4737 -14.4737 -14.4650 -14.4650 -1.0999 -1.0999 0.2107 0.2107 0.2178 0.2178 0.2857 0.2857 5.7911 5.7911 5.9282 5.9282 7.2169 7.2169 7.6554 7.6554 7.7697 7.7697 9.0749 9.0749 9.1138 9.1138 9.4663 9.4663 9.8628 9.8628 10.2330 10.2330 10.3949 10.3949 10.5166 10.5166 10.6206 10.6206 11.3511 11.3511 11.5492 11.5492 12.1178 12.1178 12.5182 12.5182 12.5875 12.5875 12.9531 12.9531 13.3251 13.3251 13.5410 13.5410 13.5885 13.5885 13.6747 13.6747 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 0.9867 0.9867 0.0000 0.0000 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 0.1701 ( 6874 PWs) bands (ev): -37.1112 -37.1112 -37.1080 -37.1080 -37.0724 -37.0724 -37.0691 -37.0691 -16.4220 -16.4220 -16.4110 -16.4110 -16.3334 -16.3334 -16.3128 -16.3128 -14.7256 -14.7256 -14.7176 -14.7176 -14.6615 -14.6615 -14.6459 -14.6459 -14.6234 -14.6234 -14.6173 -14.6173 -14.4713 -14.4713 -14.4668 -14.4668 -0.8500 -0.8500 -0.2584 -0.2584 0.3020 0.3020 0.3219 0.3219 6.0880 6.0880 6.3881 6.3881 6.7223 6.7223 7.5908 7.5908 8.1409 8.1409 8.8114 8.8114 9.1446 9.1446 9.3376 9.3376 9.7055 9.7055 9.8418 9.8418 9.9899 9.9899 10.7390 10.7390 10.7724 10.7724 11.1773 11.1773 11.5832 11.5832 12.6791 12.6791 12.7405 12.7405 12.7937 12.7937 12.8073 12.8073 12.9023 12.9023 13.7141 13.7141 13.8099 13.8099 14.0370 14.0370 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 0.0000 0.0000 0.0000 0.0000 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 0.1811-0.0000 ( 6902 PWs) bands (ev): -37.1112 -37.1112 -37.1078 -37.1078 -37.0726 -37.0726 -37.0693 -37.0693 -16.4214 -16.4214 -16.4102 -16.4102 -16.3341 -16.3341 -16.3133 -16.3133 -14.7264 -14.7264 -14.7156 -14.7156 -14.6734 -14.6734 -14.6535 -14.6535 -14.6056 -14.6056 -14.6003 -14.6003 -14.4801 -14.4801 -14.4751 -14.4751 -0.8396 -0.8396 -0.2298 -0.2298 0.2571 0.2571 0.3272 0.3272 5.8373 5.8373 6.7214 6.7214 7.1160 7.1160 7.5823 7.5823 8.0588 8.0588 8.8260 8.8260 9.0726 9.0726 9.2986 9.2986 9.4276 9.4276 9.6222 9.6222 10.3383 10.3383 10.5534 10.5534 10.6214 10.6214 10.8106 10.8106 11.5400 11.5400 11.9875 11.9875 12.1759 12.1759 12.6671 12.6671 12.9474 12.9474 13.0343 13.0343 13.4029 13.4029 13.8337 13.8337 14.1943 14.1943 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 0.5079 0.5079 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 0.1811 0.1701 ( 6897 PWs) bands (ev): -37.1102 -37.1102 -37.1085 -37.1085 -37.0719 -37.0719 -37.0702 -37.0702 -16.4170 -16.4170 -16.4111 -16.4111 -16.3303 -16.3303 -16.3196 -16.3196 -14.7173 -14.7173 -14.7118 -14.7118 -14.6585 -14.6585 -14.6478 -14.6478 -14.6227 -14.6227 -14.6205 -14.6205 -14.4784 -14.4784 -14.4758 -14.4758 -0.6325 -0.6325 -0.2428 -0.2428 0.0835 0.0835 0.2202 0.2202 6.3978 6.3978 6.7702 6.7702 6.8278 6.8278 7.6934 7.6934 7.9043 7.9043 8.4769 8.4769 8.8905 8.8905 9.3573 9.3573 9.5832 9.5832 9.6424 9.6424 10.0736 10.0736 10.5175 10.5175 10.8003 10.8003 11.0559 11.0559 11.6575 11.6575 12.0559 12.0559 12.4227 12.4227 12.7072 12.7072 12.8960 12.8960 13.0479 13.0479 13.6003 13.6003 13.8189 13.8189 13.8801 13.8801 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 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 k = 0.1667-0.0000-0.0000 ( 6863 PWs) bands (ev): -37.1087 -37.1087 -37.1021 -37.1021 -37.0750 -37.0750 -37.0685 -37.0685 -16.4272 -16.4272 -16.4059 -16.4059 -16.3544 -16.3544 -16.3169 -16.3169 -14.7367 -14.7367 -14.7281 -14.7281 -14.6757 -14.6757 -14.6592 -14.6592 -14.6260 -14.6260 -14.5921 -14.5921 -14.4926 -14.4926 -14.4815 -14.4815 -0.8584 -0.8584 0.2735 0.2735 0.2769 0.2769 0.4218 0.4218 6.0596 6.0596 6.1648 6.1648 7.1995 7.1995 7.7861 7.7861 7.8728 7.8728 8.4648 8.4648 8.7051 8.7051 8.8698 8.8698 9.1498 9.1498 9.3407 9.3407 9.8650 9.8650 10.2112 10.2112 10.8771 10.8771 11.4666 11.4666 11.7835 11.7835 12.1711 12.1711 12.3002 12.3002 12.6934 12.6934 12.9115 12.9115 13.1241 13.1241 13.5432 13.5432 13.5743 13.5743 14.0957 14.0957 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 0.5953 0.5953 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 k = 0.1667-0.0000 0.1701 ( 6901 PWs) bands (ev): -37.1071 -37.1071 -37.1038 -37.1038 -37.0735 -37.0735 -37.0702 -37.0702 -16.4217 -16.4217 -16.4110 -16.4110 -16.3447 -16.3447 -16.3260 -16.3260 -14.7284 -14.7284 -14.7215 -14.7215 -14.6732 -14.6732 -14.6546 -14.6546 -14.6338 -14.6338 -14.6084 -14.6084 -14.4901 -14.4901 -14.4844 -14.4844 -0.6376 -0.6376 -0.1269 -0.1269 0.3915 0.3915 0.4172 0.4172 6.3366 6.3366 6.5675 6.5675 6.8668 6.8668 7.5628 7.5628 8.1249 8.1249 8.3535 8.3535 8.6034 8.6034 8.7520 8.7520 9.1072 9.1072 9.4207 9.4207 9.6094 9.6094 9.9625 9.9625 11.4174 11.4174 11.5338 11.5338 11.6995 11.6995 12.0866 12.0866 12.2479 12.2479 12.7871 12.7871 13.1265 13.1265 13.1756 13.1756 13.6524 13.6524 13.8173 13.8173 13.9655 13.9656 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 0.9986 0.9986 0.0052 0.0052 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 = 0.1667 0.1811-0.0000 ( 6874 PWs) bands (ev): -37.1070 -37.1070 -37.1037 -37.1037 -37.0734 -37.0734 -37.0702 -37.0702 -16.4216 -16.4216 -16.4108 -16.4108 -16.3452 -16.3452 -16.3263 -16.3263 -14.7308 -14.7308 -14.7259 -14.7259 -14.6756 -14.6756 -14.6662 -14.6662 -14.6122 -14.6122 -14.5966 -14.5966 -14.4962 -14.4962 -14.4901 -14.4901 -0.6209 -0.6209 -0.0734 -0.0734 0.3159 0.3159 0.4027 0.4027 6.1503 6.1503 6.9621 6.9621 7.0735 7.0735 7.6276 7.6276 8.1388 8.1388 8.3670 8.3670 8.5228 8.5228 8.6488 8.6488 9.0337 9.0337 9.1935 9.1935 9.4449 9.4449 9.9233 9.9233 10.7643 10.7643 11.3354 11.3354 11.8448 11.8448 12.0481 12.0481 12.4061 12.4061 12.6168 12.6168 13.1201 13.1201 13.2864 13.2864 13.5704 13.5704 13.9088 13.9088 14.3053 14.3053 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 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 k = 0.1667 0.1811 0.1701 ( 6894 PWs) bands (ev): -37.1060 -37.1060 -37.1044 -37.1044 -37.0729 -37.0729 -37.0712 -37.0712 -16.4172 -16.4172 -16.4116 -16.4116 -16.3418 -16.3418 -16.3321 -16.3321 -14.7228 -14.7228 -14.7190 -14.7190 -14.6715 -14.6715 -14.6628 -14.6628 -14.6225 -14.6225 -14.6113 -14.6113 -14.4947 -14.4947 -14.4916 -14.4916 -0.4416 -0.4416 -0.1068 -0.1068 0.2036 0.2036 0.3153 0.3153 6.5935 6.5935 6.8860 6.8860 6.9206 6.9206 7.5878 7.5878 7.8380 7.8380 8.2407 8.2407 8.6810 8.6810 8.8014 8.8014 9.0862 9.0862 9.2670 9.2670 9.4033 9.4033 9.8733 9.8733 11.3934 11.3934 11.4423 11.4423 11.5344 11.5344 11.8445 11.8445 12.1933 12.1933 12.5477 12.5477 12.9956 12.9956 13.2258 13.2258 13.6731 13.6731 13.8305 13.8305 14.1313 14.1313 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 0.2240 0.2240 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 = 0.3333-0.0000-0.0000 ( 6876 PWs) bands (ev): -37.0984 -37.0984 -37.0919 -37.0919 -37.0790 -37.0790 -37.0724 -37.0724 -16.4226 -16.4226 -16.4021 -16.4021 -16.3803 -16.3803 -16.3508 -16.3508 -14.7573 -14.7573 -14.7286 -14.7286 -14.7061 -14.7061 -14.6663 -14.6663 -14.6219 -14.6219 -14.5901 -14.5901 -14.5287 -14.5287 -14.5174 -14.5174 -0.2298 -0.2298 0.3973 0.3973 0.4125 0.4125 0.6407 0.6407 6.4755 6.4755 6.5952 6.5952 6.9969 6.9969 7.4576 7.4576 7.5210 7.5210 7.7111 7.7111 7.9327 7.9327 8.4610 8.4610 8.6179 8.6179 8.9084 8.9084 9.0169 9.0169 9.3777 9.3777 11.1697 11.1697 11.3124 11.3124 11.8921 11.8921 11.9121 11.9121 12.5167 12.5167 12.5745 12.5745 13.0077 13.0077 13.3602 13.3602 13.4692 13.4692 13.9770 13.9770 14.0140 14.0140 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 0.0000 0.0000 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 = 0.3333-0.0000 0.1701 ( 6878 PWs) bands (ev): -37.0967 -37.0967 -37.0935 -37.0935 -37.0773 -37.0773 -37.0741 -37.0741 -16.4172 -16.4172 -16.4069 -16.4069 -16.3726 -16.3726 -16.3579 -16.3579 -14.7446 -14.7446 -14.7206 -14.7206 -14.7105 -14.7105 -14.6805 -14.6805 -14.6142 -14.6142 -14.5969 -14.5969 -14.5289 -14.5289 -14.5224 -14.5224 -0.0963 -0.0963 0.1889 0.1889 0.5133 0.5133 0.6006 0.6006 6.7071 6.7071 6.8537 6.8537 6.9075 6.9075 7.0595 7.0595 7.4618 7.4618 7.8788 7.8788 8.1232 8.1232 8.2169 8.2169 8.4892 8.4892 8.6742 8.6742 9.2172 9.2172 9.4067 9.4067 11.2755 11.2755 11.2880 11.2880 11.6022 11.6022 11.6738 11.6738 12.5427 12.5427 12.9009 12.9009 13.2716 13.2716 13.6677 13.6677 13.9362 13.9362 14.1586 14.1586 14.2108 14.2108 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 0.0000 0.0000 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 0.1811-0.0000 ( 6867 PWs) bands (ev): -37.0970 -37.0970 -37.0938 -37.0938 -37.0770 -37.0770 -37.0738 -37.0738 -16.4186 -16.4186 -16.4090 -16.4090 -16.3716 -16.3716 -16.3575 -16.3575 -14.7507 -14.7507 -14.7370 -14.7370 -14.7020 -14.7020 -14.6864 -14.6864 -14.6008 -14.6008 -14.5890 -14.5890 -14.5273 -14.5273 -14.5217 -14.5217 -0.0840 -0.0840 0.2306 0.2306 0.4553 0.4553 0.5833 0.5833 6.3726 6.3726 6.7847 6.7847 6.9658 6.9658 7.2403 7.2403 7.4210 7.4210 7.7311 7.7311 8.3073 8.3073 8.4044 8.4044 8.5455 8.5455 8.9921 8.9921 9.1299 9.1299 9.5135 9.5135 10.8893 10.8893 11.1650 11.1650 11.6227 11.6227 11.8334 11.8334 12.6438 12.6438 13.0957 13.0957 13.2903 13.2903 13.4893 13.4893 13.7826 13.7826 14.0028 14.0028 14.2519 14.2519 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 0.0000 0.0000 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 0.1811 0.1701 ( 6876 PWs) bands (ev): -37.0959 -37.0959 -37.0943 -37.0943 -37.0766 -37.0766 -37.0749 -37.0749 -16.4143 -16.4143 -16.4090 -16.4090 -16.3699 -16.3699 -16.3623 -16.3623 -14.7412 -14.7412 -14.7317 -14.7317 -14.7022 -14.7022 -14.6910 -14.6910 -14.6027 -14.6027 -14.5957 -14.5957 -14.5278 -14.5278 -14.5248 -14.5248 0.0242 0.0242 0.2108 0.2108 0.4249 0.4249 0.5190 0.5190 6.4888 6.4888 6.6579 6.6579 6.8129 6.8129 7.0256 7.0256 7.7484 7.7484 8.0280 8.0280 8.2310 8.2310 8.4631 8.4631 8.6131 8.6131 8.7950 8.7950 9.1766 9.1766 9.3875 9.3875 11.1218 11.1218 11.3233 11.3233 11.4671 11.4671 11.6063 11.6063 12.6728 12.6728 12.9021 12.9021 13.4804 13.4804 13.5667 13.5667 13.9212 13.9212 13.9391 13.9391 14.1346 14.1346 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 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 6940 PWs) bands (ev): -37.0872 -37.0872 -37.0872 -37.0872 -37.0807 -37.0807 -37.0807 -37.0807 -16.4072 -16.4072 -16.4072 -16.4072 -16.3844 -16.3844 -16.3844 -16.3844 -14.7532 -14.7532 -14.7532 -14.7532 -14.6993 -14.6993 -14.6993 -14.6993 -14.5874 -14.5874 -14.5874 -14.5874 -14.5479 -14.5479 -14.5479 -14.5479 0.4420 0.4420 0.4420 0.4420 0.4764 0.4764 0.4764 0.4764 6.4888 6.4888 6.4888 6.4888 6.7951 6.7951 6.7951 6.7951 7.5193 7.5193 7.5193 7.5193 8.3301 8.3301 8.3301 8.3301 8.6500 8.6500 8.6500 8.6500 8.9268 8.9268 8.9268 8.9268 11.3005 11.3005 11.3005 11.3005 11.5367 11.5367 11.5367 11.5367 12.4479 12.4479 12.4479 12.4479 12.9763 12.9763 12.9763 12.9763 14.5449 14.5449 14.5449 14.5449 14.8997 14.8997 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 0.0000 0.0000 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 =-0.5000 0.0000 0.1701 ( 6874 PWs) bands (ev): -37.0854 -37.0854 -37.0854 -37.0854 -37.0822 -37.0822 -37.0822 -37.0822 -16.4012 -16.4012 -16.4012 -16.4012 -16.3898 -16.3898 -16.3898 -16.3898 -14.7395 -14.7395 -14.7395 -14.7395 -14.7124 -14.7124 -14.7124 -14.7124 -14.5783 -14.5783 -14.5783 -14.5783 -14.5586 -14.5586 -14.5586 -14.5586 0.4520 0.4520 0.4520 0.4520 0.4735 0.4735 0.4735 0.4735 6.5186 6.5186 6.5186 6.5186 6.7515 6.7515 6.7515 6.7515 7.8346 7.8346 7.8346 7.8346 8.0710 8.0710 8.0710 8.0710 8.5058 8.5058 8.5058 8.5058 8.8703 8.8703 8.8703 8.8703 11.1965 11.1965 11.1965 11.1965 11.3920 11.3920 11.3920 11.3920 13.0555 13.0555 13.0555 13.0555 13.4688 13.4688 13.4688 13.4688 14.4967 14.4967 14.4967 14.4967 14.6452 14.6453 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 0.0000 0.0000 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 =-0.5000 0.1811 0.0000 ( 6880 PWs) bands (ev): -37.0870 -37.0870 -37.0870 -37.0870 -37.0806 -37.0806 -37.0806 -37.0806 -16.4074 -16.4074 -16.4074 -16.4074 -16.3849 -16.3849 -16.3849 -16.3849 -14.7515 -14.7515 -14.7505 -14.7505 -14.7119 -14.7119 -14.7106 -14.7106 -14.5755 -14.5755 -14.5742 -14.5742 -14.5497 -14.5497 -14.5488 -14.5488 0.3143 0.3143 0.3153 0.3153 0.6182 0.6182 0.6192 0.6192 5.9461 5.9461 5.9580 5.9580 6.9667 6.9667 7.0157 7.0157 7.8396 7.8396 7.9604 7.9604 8.1425 8.1425 8.2179 8.2179 8.8199 8.8199 8.9337 8.9337 9.0112 9.0112 9.3177 9.3177 10.8229 10.8229 10.8423 10.8423 11.4668 11.4668 11.4980 11.4980 13.0892 13.0892 13.1221 13.1221 13.1938 13.1938 13.2110 13.2110 14.5136 14.5136 14.5166 14.5166 14.6745 14.6752 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 0.0000 0.0000 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 =-0.5000 0.1811 0.1701 ( 6878 PWs) bands (ev): -37.0854 -37.0854 -37.0854 -37.0854 -37.0822 -37.0822 -37.0822 -37.0822 -16.4015 -16.4015 -16.4015 -16.4015 -16.3903 -16.3903 -16.3902 -16.3902 -14.7414 -14.7414 -14.7414 -14.7414 -14.7174 -14.7174 -14.7174 -14.7174 -14.5733 -14.5733 -14.5730 -14.5730 -14.5556 -14.5556 -14.5552 -14.5552 0.3899 0.3899 0.3907 0.3907 0.5421 0.5421 0.5426 0.5426 6.1424 6.1424 6.1485 6.1485 6.6495 6.6495 6.6577 6.6577 8.0175 8.0175 8.0459 8.0459 8.2624 8.2624 8.3281 8.3281 8.7872 8.7872 8.8068 8.8068 8.9535 8.9535 9.0632 9.0632 11.0888 11.0888 11.0892 11.0892 11.4374 11.4374 11.4443 11.4443 13.3332 13.3332 13.3449 13.3449 13.4367 13.4367 13.4645 13.4645 14.1887 14.1887 14.1940 14.1940 14.2942 14.2942 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 0.0000 0.0000 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 0.1811-0.1701 ( 6897 PWs) bands (ev): -37.1102 -37.1102 -37.1085 -37.1085 -37.0719 -37.0719 -37.0702 -37.0702 -16.4170 -16.4170 -16.4111 -16.4111 -16.3303 -16.3303 -16.3196 -16.3196 -14.7173 -14.7173 -14.7118 -14.7118 -14.6585 -14.6585 -14.6478 -14.6478 -14.6227 -14.6227 -14.6205 -14.6205 -14.4784 -14.4784 -14.4758 -14.4758 -0.6325 -0.6325 -0.2428 -0.2428 0.0835 0.0835 0.2202 0.2202 6.3978 6.3978 6.7702 6.7702 6.8278 6.8278 7.6934 7.6934 7.9043 7.9043 8.4769 8.4769 8.8905 8.8905 9.3573 9.3573 9.5832 9.5832 9.6424 9.6424 10.0736 10.0736 10.5175 10.5175 10.8003 10.8003 11.0559 11.0559 11.6575 11.6575 12.0559 12.0559 12.4227 12.4227 12.7072 12.7072 12.8960 12.8960 13.0479 13.0479 13.6003 13.6003 13.8189 13.8189 13.8801 13.8801 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 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 k =-0.1667 0.1811-0.1701 ( 6894 PWs) bands (ev): -37.1060 -37.1060 -37.1044 -37.1044 -37.0729 -37.0729 -37.0712 -37.0712 -16.4172 -16.4172 -16.4116 -16.4116 -16.3418 -16.3418 -16.3321 -16.3321 -14.7228 -14.7228 -14.7190 -14.7190 -14.6715 -14.6715 -14.6628 -14.6628 -14.6225 -14.6225 -14.6113 -14.6113 -14.4947 -14.4947 -14.4916 -14.4916 -0.4416 -0.4416 -0.1068 -0.1068 0.2036 0.2036 0.3153 0.3153 6.5935 6.5935 6.8860 6.8860 6.9206 6.9206 7.5878 7.5878 7.8380 7.8380 8.2407 8.2407 8.6810 8.6810 8.8014 8.8014 9.0862 9.0862 9.2670 9.2670 9.4033 9.4033 9.8733 9.8733 11.3934 11.3934 11.4423 11.4423 11.5344 11.5344 11.8445 11.8445 12.1933 12.1933 12.5477 12.5477 12.9956 12.9956 13.2258 13.2258 13.6731 13.6731 13.8305 13.8305 14.1313 14.1313 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 0.2241 0.2241 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 0.1811-0.1701 ( 6876 PWs) bands (ev): -37.0959 -37.0959 -37.0943 -37.0943 -37.0766 -37.0766 -37.0749 -37.0749 -16.4143 -16.4143 -16.4090 -16.4090 -16.3699 -16.3699 -16.3623 -16.3623 -14.7412 -14.7412 -14.7317 -14.7317 -14.7022 -14.7022 -14.6910 -14.6910 -14.6027 -14.6027 -14.5957 -14.5957 -14.5278 -14.5278 -14.5248 -14.5248 0.0242 0.0242 0.2108 0.2108 0.4249 0.4249 0.5190 0.5190 6.4888 6.4888 6.6579 6.6579 6.8129 6.8129 7.0256 7.0256 7.7484 7.7484 8.0280 8.0280 8.2310 8.2310 8.4631 8.4631 8.6131 8.6131 8.7950 8.7950 9.1766 9.1766 9.3875 9.3875 11.1218 11.1218 11.3233 11.3233 11.4671 11.4671 11.6063 11.6063 12.6728 12.6728 12.9021 12.9021 13.4804 13.4804 13.5667 13.5667 13.9212 13.9212 13.9391 13.9391 14.1346 14.1346 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 0.0000 0.0000 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 = 0.5000 0.1811-0.1701 ( 6878 PWs) bands (ev): -37.0854 -37.0854 -37.0854 -37.0854 -37.0822 -37.0822 -37.0822 -37.0822 -16.4015 -16.4015 -16.4015 -16.4015 -16.3903 -16.3903 -16.3902 -16.3902 -14.7414 -14.7414 -14.7414 -14.7414 -14.7174 -14.7174 -14.7174 -14.7174 -14.5733 -14.5733 -14.5731 -14.5731 -14.5556 -14.5556 -14.5552 -14.5552 0.3899 0.3899 0.3907 0.3907 0.5421 0.5421 0.5426 0.5426 6.1424 6.1424 6.1485 6.1485 6.6495 6.6495 6.6577 6.6577 8.0175 8.0175 8.0459 8.0459 8.2624 8.2624 8.3281 8.3281 8.7872 8.7872 8.8068 8.8068 8.9535 8.9535 9.0632 9.0632 11.0888 11.0888 11.0892 11.0892 11.4374 11.4374 11.4443 11.4443 13.3331 13.3331 13.3449 13.3449 13.4367 13.4367 13.4645 13.4645 14.1887 14.1888 14.1940 14.1940 14.2942 14.2949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1764 ev ! total energy = -512.34591326 Ry Harris-Foulkes estimate = -512.34591327 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.71478699 Ry hartree contribution = 78.32444363 Ry xc contribution = -139.04243478 Ry ewald contribution = -355.91286679 Ry smearing contrib. (-TS) = -0.00026834 Ry convergence has been achieved in 13 iterations Writing output data file ZrTe.save init_run : 9.38s CPU 20.64s WALL ( 1 calls) electrons : 240.37s CPU 245.00s WALL ( 1 calls) Called by init_run: wfcinit : 5.83s CPU 7.07s WALL ( 1 calls) potinit : 0.44s CPU 1.76s WALL ( 1 calls) Called by electrons: c_bands : 206.51s CPU 209.30s WALL ( 14 calls) sum_band : 25.33s CPU 25.66s WALL ( 14 calls) v_of_rho : 0.30s CPU 1.13s WALL ( 14 calls) v_h : 0.04s CPU 0.04s WALL ( 14 calls) v_xc : 0.26s CPU 0.84s WALL ( 14 calls) newd : 8.41s CPU 8.59s WALL ( 14 calls) mix_rho : 0.39s CPU 1.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.41s WALL ( 580 calls) cegterg : 198.17s CPU 200.78s WALL ( 280 calls) Called by sum_band: sum_band:bec : 3.81s CPU 3.85s WALL ( 280 calls) addusdens : 2.62s CPU 2.63s WALL ( 14 calls) Called by *egterg: h_psi : 89.64s CPU 91.55s WALL ( 1420 calls) s_psi : 15.99s CPU 16.13s WALL ( 1420 calls) g_psi : 0.17s CPU 0.17s WALL ( 1120 calls) cdiaghg : 63.86s CPU 63.64s WALL ( 1380 calls) cegterg:over : 14.47s CPU 14.20s WALL ( 1120 calls) cegterg:upda : 4.10s CPU 4.39s WALL ( 1120 calls) cegterg:last : 1.88s CPU 1.95s WALL ( 280 calls) Called by h_psi: h_psi:vloc : 61.31s CPU 62.15s WALL ( 1420 calls) h_psi:vnl : 28.17s CPU 29.16s WALL ( 1420 calls) add_vuspsi : 11.97s CPU 12.49s WALL ( 1420 calls) General routines calbec : 22.00s CPU 22.45s WALL ( 1700 calls) fft : 0.98s CPU 2.00s WALL ( 428 calls) ffts : 0.11s CPU 0.14s WALL ( 112 calls) fftw : 70.12s CPU 69.96s WALL ( 307564 calls) interpolate : 0.30s CPU 0.32s WALL ( 112 calls) Parallel routines fft_scatter : 49.08s CPU 48.39s WALL ( 308104 calls) PWSCF : 4m19.37s CPU 5m 1.62s WALL This run was terminated on: 16:49:38 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=