Program PWSCF v.5.1.1 starts on 29Aug2015 at 15:11:34 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 91 36 10 4575 1149 170 Max 92 37 11 4584 1167 175 Sum 4397 1757 489 219799 55467 8217 bravais-lattice index = 14 lattice parameter (alat) = 8.8212 a.u. unit-cell volume = 686.4186 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 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)= 8.821241 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 PseudoPot. # 2 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Be 4.00 9.01220 Be( 1.00) Au 11.00 196.96660 Au( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3^2 2 C3 3 -E -1 -C3^2 -2 -C3 -3 Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0480000 k( 13) = ( -0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 14) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 15) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0480000 k( 16) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0480000 k( 19) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 20) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 k( 21) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0480000 k( 22) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0480000 k( 23) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 13) = ( -0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 14) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 15) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0480000 k( 16) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0480000 k( 19) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 20) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 k( 21) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0480000 k( 22) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0480000 k( 23) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 219799 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 55467 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 298, 72) NL pseudopotentials 0.44 Mb ( 149, 192) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4577) G-vector shells 0.01 Mb ( 891) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 298, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.42 Mb ( 192, 2, 72) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 59.99895, renormalised to 60.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 70.2 secs per-process dynamical memory: 50.7 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 85.4 secs total energy = -457.86229931 Ry Harris-Foulkes estimate = -458.30684372 Ry estimated scf accuracy < 1.05033350 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 2.2 total cpu time spent up to now is 96.5 secs total energy = -458.02808232 Ry Harris-Foulkes estimate = -458.05469008 Ry estimated scf accuracy < 0.06764371 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 4.4 total cpu time spent up to now is 118.7 secs total energy = -458.07513906 Ry Harris-Foulkes estimate = -458.08067086 Ry estimated scf accuracy < 0.01449456 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 2.9 total cpu time spent up to now is 131.9 secs total energy = -458.07685716 Ry Harris-Foulkes estimate = -458.07852853 Ry estimated scf accuracy < 0.00565765 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 9.43E-06, avg # of iterations = 3.0 total cpu time spent up to now is 143.1 secs total energy = -458.07750555 Ry Harris-Foulkes estimate = -458.07748917 Ry estimated scf accuracy < 0.00006621 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 5.0 total cpu time spent up to now is 165.3 secs total energy = -458.07772780 Ry Harris-Foulkes estimate = -458.07772804 Ry estimated scf accuracy < 0.00007121 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.10E-07, avg # of iterations = 1.8 total cpu time spent up to now is 174.6 secs total energy = -458.07773617 Ry Harris-Foulkes estimate = -458.07773185 Ry estimated scf accuracy < 0.00001867 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 184.1 secs total energy = -458.07774175 Ry Harris-Foulkes estimate = -458.07773779 Ry estimated scf accuracy < 0.00000377 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-09, avg # of iterations = 4.1 total cpu time spent up to now is 202.4 secs total energy = -458.07774730 Ry Harris-Foulkes estimate = -458.07774496 Ry estimated scf accuracy < 0.00000154 Ry iteration # 10 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.7 total cpu time spent up to now is 211.6 secs total energy = -458.07774829 Ry Harris-Foulkes estimate = -458.07774735 Ry estimated scf accuracy < 0.00000079 Ry iteration # 11 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.3 total cpu time spent up to now is 221.4 secs total energy = -458.07774898 Ry Harris-Foulkes estimate = -458.07774837 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 4.0 total cpu time spent up to now is 240.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6931 PWs) bands (ev): -87.2491 -87.2491 -87.2487 -87.2487 -87.2487 -87.2487 -87.2487 -87.2487 3.0517 3.0517 6.3408 6.3408 6.3408 6.3408 6.4137 6.4137 6.9109 6.9109 6.9849 6.9849 6.9849 6.9849 7.1599 7.1599 7.1599 7.1599 7.7303 7.7303 8.0037 8.0037 8.2400 8.2400 8.2400 8.2400 8.7691 8.7691 8.7691 8.7691 8.8770 8.8770 9.5348 9.5348 9.5348 9.5348 9.6257 9.6257 10.3822 10.3822 10.3822 10.3822 11.2248 11.2248 11.7809 11.7809 11.7809 11.7809 13.5469 13.5469 13.5696 13.5696 13.5696 13.5696 18.1928 18.1928 18.1928 18.1928 18.4910 18.4910 18.5998 18.5998 18.5998 18.5998 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 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 0.2000 ( 6920 PWs) bands (ev): -87.2491 -87.2491 -87.2488 -87.2488 -87.2487 -87.2487 -87.2486 -87.2486 3.3466 3.3468 6.1932 6.2000 6.3084 6.3356 6.3417 6.4170 6.6872 6.8240 6.8400 6.9342 7.0929 7.1056 7.1359 7.2221 7.2831 7.3357 7.6654 7.7692 7.8697 7.9191 8.0894 8.1226 8.2775 8.3188 8.3315 8.4267 8.7649 8.8617 8.9728 9.1526 9.4887 9.5306 9.5815 9.7976 9.8274 9.9366 10.1082 10.2089 10.3403 10.4350 10.5993 10.8178 11.5548 11.6572 12.2355 12.3060 13.0054 13.1502 13.3999 13.4686 15.1650 15.2715 16.8665 16.9031 17.2093 17.2480 17.3683 17.4883 17.8892 17.9225 18.7876 18.9531 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 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 0.4000 ( 6944 PWs) bands (ev): -87.2490 -87.2490 -87.2489 -87.2489 -87.2486 -87.2486 -87.2486 -87.2486 4.1907 4.1927 5.3826 5.3881 6.2201 6.2630 6.2961 6.3221 6.6219 6.7516 6.8028 6.8781 7.1449 7.1614 7.1838 7.2329 7.2441 7.3076 7.3549 7.3935 7.8573 7.9018 7.9527 8.0454 8.2629 8.5015 8.5671 8.7949 8.9402 8.9751 9.0604 9.3213 9.3715 9.4263 9.6096 9.6872 9.8399 9.9678 10.1738 10.2193 10.2579 10.2636 10.6382 10.7522 11.7254 11.9330 12.0316 12.2123 13.1256 13.1907 13.3643 13.8192 14.8005 14.8469 15.4528 15.6110 16.7071 16.8211 16.9223 17.0034 18.9010 19.1471 19.1615 19.2561 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 0.7807 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 0.2000 0.2000 ( 6931 PWs) bands (ev): -87.2491 -87.2491 -87.2488 -87.2488 -87.2487 -87.2487 -87.2486 -87.2486 3.6288 3.6292 6.1089 6.1353 6.2666 6.2827 6.3426 6.4064 6.7314 6.7821 6.8894 6.9421 7.0127 7.1010 7.1652 7.2099 7.2630 7.3411 7.5038 7.6402 7.7496 7.9094 8.0550 8.2068 8.3492 8.4033 8.5067 8.5650 8.7244 8.8990 9.0046 9.1047 9.2263 9.4177 9.5277 9.6887 9.9208 9.9734 10.1171 10.2065 10.3145 10.5267 10.5949 10.6462 10.9908 11.0595 12.1641 12.2473 13.1529 13.1809 13.7242 13.8432 15.3514 15.4790 16.5656 16.5938 16.8028 16.8792 17.3972 17.4979 17.9110 18.2233 18.3130 18.5289 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 0.9997 0.3787 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 0.2000 0.4000 ( 6921 PWs) bands (ev): -87.2490 -87.2490 -87.2489 -87.2489 -87.2487 -87.2487 -87.2486 -87.2486 4.4254 4.4261 5.4922 5.4965 6.2236 6.2692 6.3291 6.3531 6.7147 6.7198 6.8162 6.8645 7.0240 7.0411 7.1531 7.2144 7.2910 7.3356 7.3636 7.4241 7.7942 7.8803 8.0683 8.0972 8.4343 8.4519 8.7483 8.7734 8.8491 8.9780 9.1610 9.2735 9.3381 9.4104 9.5185 9.5955 9.6959 9.7755 9.9318 10.0842 10.1503 10.2907 10.4707 10.5912 10.9023 11.0835 12.0399 12.0929 13.0742 13.1845 13.6540 13.8474 15.0807 15.1499 15.5719 15.6699 17.1390 17.2286 17.6575 17.8400 18.2242 18.3705 18.4428 18.5219 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 0.3089 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 0.4000 0.4000 ( 6950 PWs) bands (ev): -87.2489 -87.2489 -87.2489 -87.2489 -87.2487 -87.2487 -87.2486 -87.2486 5.0255 5.0292 5.5432 5.5517 6.2821 6.2851 6.3533 6.4072 6.6332 6.7071 6.7374 6.8059 6.8684 6.9948 7.0420 7.0999 7.3955 7.4732 7.4939 7.5690 7.7944 7.9555 8.0743 8.0897 8.2603 8.4781 8.5462 8.7372 8.8574 8.9660 8.9811 9.1878 9.3275 9.3377 9.4509 9.5401 9.6600 9.7074 9.7726 9.7983 10.1290 10.1715 10.3318 10.4243 10.5746 10.6683 11.0634 11.1539 13.4450 13.5926 13.7832 13.9034 15.2682 15.3161 15.5270 15.6427 17.3551 17.4000 17.6109 17.7228 17.8145 17.9600 18.0725 18.1379 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 0.9804 0.0073 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 = 0.2000 0.2000 0.2000 ( 6947 PWs) bands (ev): -87.2490 -87.2490 -87.2488 -87.2488 -87.2487 -87.2487 -87.2486 -87.2486 3.8987 3.8998 6.1852 6.2069 6.2193 6.2806 6.2832 6.2915 6.6829 6.7380 6.8219 6.9571 6.9896 7.0918 7.1618 7.2158 7.2984 7.3412 7.4173 7.6627 7.8637 7.9109 8.0242 8.1577 8.2622 8.4247 8.5133 8.5495 8.7903 8.9185 8.9288 9.2232 9.2774 9.3845 9.5737 9.6332 9.9303 9.9965 10.0419 10.2025 10.3618 10.4594 10.5973 10.8151 10.9184 11.0234 11.1005 11.2006 13.4615 13.7347 13.7820 13.8408 14.7321 14.8401 16.4437 16.5239 16.8279 16.9699 17.4174 17.5423 18.5949 18.6165 18.9431 18.9607 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 0.9994 0.9821 0.4204 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 = 0.2000 0.2000 0.4000 ( 6920 PWs) bands (ev): -87.2490 -87.2490 -87.2489 -87.2489 -87.2487 -87.2487 -87.2486 -87.2486 4.6495 4.6526 5.6173 5.6232 6.2732 6.3156 6.3717 6.3945 6.6037 6.6336 6.7743 6.8515 7.0201 7.0894 7.1303 7.2283 7.2656 7.3560 7.4091 7.4874 7.8151 7.9209 8.0006 8.0680 8.3580 8.4248 8.5212 8.7673 8.8668 9.0583 9.1246 9.2510 9.3468 9.4336 9.5235 9.6027 9.6888 9.8087 9.9280 10.0303 10.1127 10.3135 10.4179 10.4996 11.0154 11.2207 11.7141 11.9112 12.1296 12.3004 12.8423 13.0278 15.1244 15.1917 16.0771 16.1899 17.2275 17.4494 17.9188 18.0568 18.3832 18.5328 18.6603 18.8735 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 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 = 0.2000 0.4000 0.4000 ( 6952 PWs) bands (ev): -87.2489 -87.2489 -87.2488 -87.2488 -87.2487 -87.2487 -87.2487 -87.2487 5.2175 5.2231 5.7081 5.7099 6.2873 6.3046 6.3899 6.4474 6.5857 6.6323 6.7563 6.8562 6.9535 7.0213 7.0867 7.1515 7.2903 7.3459 7.4354 7.5723 7.7920 7.8752 8.0367 8.1016 8.3593 8.4033 8.5161 8.7128 8.8598 8.9575 9.1024 9.1597 9.3068 9.4837 9.5272 9.5607 9.6774 9.7917 9.8858 9.9950 10.0651 10.1912 10.2664 10.3686 10.4796 10.5905 11.0723 11.1781 12.2695 12.3738 13.0392 13.0954 14.2498 14.2708 14.9556 15.0163 18.2063 18.2784 18.7728 18.8288 19.0217 19.0826 19.5103 19.5994 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 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 = 0.4000 0.4000 0.4000 ( 6947 PWs) bands (ev): -87.2489 -87.2489 -87.2488 -87.2488 -87.2487 -87.2487 -87.2487 -87.2487 5.6580 5.6662 5.9350 5.9532 6.2365 6.2663 6.2764 6.2988 6.7676 6.8203 6.8565 6.9997 7.0543 7.0573 7.1816 7.2237 7.2933 7.2998 7.3478 7.6276 7.6655 7.8004 7.9302 8.1049 8.2807 8.3842 8.4691 8.6617 8.6621 8.7744 8.8217 9.0405 9.4287 9.5698 9.6391 9.6913 9.7815 9.8012 10.0268 10.0328 10.0731 10.1007 10.2757 10.3544 10.4135 10.7432 10.8992 10.9561 11.7226 11.8800 12.2784 12.3010 13.0784 13.0907 13.6224 13.6719 19.7564 19.7638 19.9865 20.0652 20.2269 20.4045 20.4320 20.4544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.2000 ( 6931 PWs) bands (ev): -87.2491 -87.2491 -87.2488 -87.2488 -87.2487 -87.2487 -87.2486 -87.2486 3.6288 3.6292 6.1089 6.1353 6.2666 6.2827 6.3426 6.4064 6.7314 6.7821 6.8894 6.9421 7.0127 7.1010 7.1652 7.2099 7.2630 7.3411 7.5038 7.6402 7.7496 7.9094 8.0550 8.2068 8.3492 8.4033 8.5067 8.5650 8.7244 8.8990 9.0046 9.1047 9.2263 9.4177 9.5277 9.6887 9.9208 9.9734 10.1171 10.2065 10.3145 10.5267 10.5949 10.6462 10.9908 11.0595 12.1642 12.2473 13.1529 13.1809 13.7242 13.8432 15.3514 15.4790 16.5656 16.5938 16.8028 16.8792 17.3972 17.4979 17.9110 18.2233 18.3131 18.5289 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 0.9997 0.3787 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 = 0.2000-0.0000-0.4000 ( 6921 PWs) bands (ev): -87.2490 -87.2490 -87.2489 -87.2489 -87.2486 -87.2486 -87.2486 -87.2486 4.4245 4.4277 5.4874 5.4969 6.2532 6.2873 6.3266 6.3551 6.6432 6.7057 6.7577 6.8363 7.0707 7.1516 7.2079 7.2679 7.2872 7.3348 7.3978 7.4606 7.7705 7.8910 8.0338 8.0429 8.1798 8.3841 8.5301 8.7368 8.9163 8.9921 9.1742 9.2494 9.3983 9.4494 9.5698 9.6504 9.7343 9.8564 9.9290 10.0751 10.1514 10.3191 10.5893 10.6318 11.3078 11.3805 12.2510 12.3437 12.4783 12.5878 12.9433 13.0650 15.6781 15.8077 16.1999 16.3580 17.0164 17.2086 17.4485 17.6226 17.9843 18.1139 18.5724 18.7811 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 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 =-0.2000 0.0000-0.4000 ( 6921 PWs) bands (ev): -87.2490 -87.2490 -87.2489 -87.2489 -87.2487 -87.2487 -87.2486 -87.2486 4.4245 4.4277 5.4874 5.4969 6.2532 6.2873 6.3266 6.3551 6.6432 6.7057 6.7577 6.8363 7.0707 7.1516 7.2079 7.2679 7.2872 7.3348 7.3978 7.4606 7.7705 7.8910 8.0338 8.0429 8.1798 8.3841 8.5301 8.7368 8.9163 8.9921 9.1742 9.2494 9.3983 9.4494 9.5698 9.6504 9.7343 9.8564 9.9290 10.0751 10.1514 10.3191 10.5893 10.6318 11.3078 11.3805 12.2510 12.3437 12.4783 12.5878 12.9433 13.0650 15.6781 15.8077 16.1999 16.3580 17.0164 17.2086 17.4485 17.6226 17.9843 18.1139 18.5724 18.7807 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 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 = 0.0000-0.2000 0.4000 ( 6921 PWs) bands (ev): -87.2490 -87.2490 -87.2489 -87.2489 -87.2486 -87.2486 -87.2486 -87.2486 4.4254 4.4261 5.4922 5.4965 6.2236 6.2692 6.3291 6.3531 6.7147 6.7198 6.8162 6.8645 7.0240 7.0411 7.1531 7.2144 7.2910 7.3355 7.3636 7.4241 7.7942 7.8803 8.0683 8.0972 8.4343 8.4519 8.7483 8.7734 8.8491 8.9780 9.1610 9.2735 9.3381 9.4104 9.5185 9.5955 9.6959 9.7755 9.9318 10.0842 10.1503 10.2907 10.4707 10.5912 10.9023 11.0835 12.0399 12.0929 13.0742 13.1845 13.6540 13.8474 15.0807 15.1499 15.5719 15.6699 17.1390 17.2286 17.6575 17.8400 18.2242 18.3705 18.4428 18.5219 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 0.3090 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 = 0.4000-0.0000-0.4000 ( 6950 PWs) bands (ev): -87.2489 -87.2489 -87.2489 -87.2489 -87.2487 -87.2487 -87.2487 -87.2487 5.0255 5.0292 5.5432 5.5517 6.2821 6.2851 6.3533 6.4072 6.6332 6.7071 6.7374 6.8059 6.8684 6.9948 7.0420 7.0999 7.3955 7.4732 7.4939 7.5690 7.7944 7.9555 8.0743 8.0897 8.2603 8.4781 8.5462 8.7372 8.8574 8.9660 8.9811 9.1878 9.3275 9.3377 9.4509 9.5401 9.6600 9.7074 9.7726 9.7983 10.1290 10.1715 10.3318 10.4243 10.5746 10.6683 11.0634 11.1539 13.4450 13.5926 13.7832 13.9034 15.2682 15.3161 15.5270 15.6427 17.3551 17.4000 17.6109 17.7228 17.8146 17.9600 18.0725 18.1379 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 0.9804 0.0073 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 = 0.2000-0.2000-0.2000 ( 6947 PWs) bands (ev): -87.2490 -87.2490 -87.2488 -87.2488 -87.2487 -87.2487 -87.2486 -87.2486 3.8987 3.8998 6.1852 6.2069 6.2193 6.2806 6.2832 6.2915 6.6829 6.7380 6.8219 6.9571 6.9896 7.0918 7.1618 7.2158 7.2984 7.3412 7.4173 7.6627 7.8637 7.9109 8.0242 8.1577 8.2622 8.4247 8.5133 8.5495 8.7903 8.9185 8.9288 9.2232 9.2774 9.3845 9.5737 9.6332 9.9303 9.9965 10.0419 10.2025 10.3618 10.4594 10.5973 10.8151 10.9184 11.0234 11.1005 11.2006 13.4615 13.7347 13.7820 13.8408 14.7321 14.8401 16.4437 16.5239 16.8279 16.9699 17.4174 17.5423 18.5948 18.6165 18.9431 18.9607 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 0.9994 0.9821 0.4205 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 = 0.2000-0.2000-0.4000 ( 6920 PWs) bands (ev): -87.2490 -87.2490 -87.2489 -87.2489 -87.2487 -87.2487 -87.2486 -87.2486 4.6495 4.6526 5.6173 5.6232 6.2732 6.3156 6.3717 6.3945 6.6037 6.6336 6.7743 6.8515 7.0201 7.0894 7.1303 7.2283 7.2656 7.3560 7.4091 7.4874 7.8151 7.9209 8.0006 8.0680 8.3580 8.4248 8.5212 8.7673 8.8668 9.0583 9.1246 9.2510 9.3468 9.4336 9.5235 9.6027 9.6888 9.8087 9.9280 10.0303 10.1127 10.3135 10.4179 10.4996 11.0154 11.2207 11.7141 11.9112 12.1296 12.3004 12.8423 13.0278 15.1244 15.1917 16.0771 16.1900 17.2275 17.4494 17.9188 18.0568 18.3832 18.5328 18.6603 18.8735 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 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 = 0.2000 0.2000-0.4000 ( 6920 PWs) bands (ev): -87.2490 -87.2490 -87.2489 -87.2489 -87.2487 -87.2487 -87.2486 -87.2486 4.6495 4.6526 5.6173 5.6233 6.2732 6.3156 6.3717 6.3945 6.6037 6.6336 6.7743 6.8515 7.0201 7.0894 7.1303 7.2283 7.2656 7.3560 7.4091 7.4874 7.8151 7.9209 8.0006 8.0680 8.3580 8.4248 8.5212 8.7673 8.8668 9.0583 9.1246 9.2510 9.3468 9.4336 9.5235 9.6027 9.6888 9.8087 9.9280 10.0303 10.1127 10.3135 10.4179 10.4996 11.0154 11.2207 11.7141 11.9112 12.1296 12.3004 12.8423 13.0278 15.1244 15.1917 16.0771 16.1900 17.2275 17.4494 17.9188 18.0568 18.3832 18.5328 18.6603 18.8735 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 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 = 0.2000-0.2000 0.4000 ( 6920 PWs) bands (ev): -87.2490 -87.2490 -87.2489 -87.2489 -87.2487 -87.2487 -87.2486 -87.2486 4.6495 4.6526 5.6173 5.6232 6.2732 6.3156 6.3717 6.3945 6.6037 6.6336 6.7743 6.8515 7.0201 7.0894 7.1303 7.2283 7.2656 7.3560 7.4091 7.4874 7.8151 7.9209 8.0006 8.0680 8.3580 8.4248 8.5212 8.7673 8.8668 9.0583 9.1246 9.2510 9.3468 9.4336 9.5235 9.6027 9.6888 9.8087 9.9280 10.0303 10.1127 10.3135 10.4179 10.4996 11.0154 11.2207 11.7141 11.9112 12.1296 12.3004 12.8423 13.0278 15.1244 15.1917 16.0771 16.1899 17.2275 17.4494 17.9188 18.0568 18.3832 18.5328 18.6603 18.8735 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 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 = 0.2000-0.4000-0.4000 ( 6952 PWs) bands (ev): -87.2489 -87.2489 -87.2489 -87.2489 -87.2487 -87.2487 -87.2487 -87.2487 5.2175 5.2231 5.7081 5.7099 6.2873 6.3046 6.3899 6.4474 6.5857 6.6323 6.7563 6.8562 6.9535 7.0213 7.0867 7.1515 7.2903 7.3459 7.4354 7.5723 7.7920 7.8752 8.0367 8.1016 8.3593 8.4033 8.5161 8.7128 8.8598 8.9575 9.1024 9.1597 9.3068 9.4837 9.5272 9.5607 9.6774 9.7917 9.8858 9.9950 10.0651 10.1912 10.2664 10.3686 10.4796 10.5905 11.0723 11.1781 12.2695 12.3738 13.0392 13.0954 14.2498 14.2708 14.9556 15.0163 18.2063 18.2783 18.7728 18.8288 19.0217 19.0826 19.5103 19.5995 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 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 = 0.4000 0.2000-0.4000 ( 6952 PWs) bands (ev): -87.2489 -87.2489 -87.2489 -87.2489 -87.2487 -87.2487 -87.2487 -87.2487 5.2175 5.2231 5.7081 5.7099 6.2873 6.3046 6.3899 6.4474 6.5857 6.6323 6.7563 6.8562 6.9535 7.0213 7.0867 7.1515 7.2903 7.3459 7.4354 7.5723 7.7920 7.8752 8.0367 8.1016 8.3593 8.4033 8.5161 8.7128 8.8598 8.9575 9.1024 9.1597 9.3068 9.4837 9.5272 9.5607 9.6774 9.7917 9.8858 9.9950 10.0651 10.1912 10.2664 10.3686 10.4796 10.5905 11.0723 11.1781 12.2695 12.3738 13.0392 13.0954 14.2498 14.2708 14.9556 15.0163 18.2063 18.2783 18.7728 18.8288 19.0217 19.0826 19.5102 19.5994 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 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 =-0.4000 0.2000 0.4000 ( 6952 PWs) bands (ev): -87.2489 -87.2489 -87.2489 -87.2489 -87.2487 -87.2487 -87.2487 -87.2487 5.2175 5.2231 5.7081 5.7099 6.2873 6.3046 6.3899 6.4474 6.5857 6.6323 6.7563 6.8562 6.9535 7.0213 7.0867 7.1515 7.2903 7.3459 7.4354 7.5723 7.7920 7.8752 8.0367 8.1016 8.3593 8.4033 8.5161 8.7128 8.8598 8.9575 9.1024 9.1597 9.3068 9.4837 9.5272 9.5607 9.6774 9.7917 9.8858 9.9950 10.0651 10.1912 10.2664 10.3686 10.4796 10.5905 11.0723 11.1781 12.2695 12.3738 13.0392 13.0954 14.2498 14.2708 14.9556 15.0163 18.2063 18.2783 18.7728 18.8288 19.0217 19.0826 19.5102 19.5994 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 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 = 0.4000-0.4000-0.4000 ( 6947 PWs) bands (ev): -87.2489 -87.2489 -87.2488 -87.2488 -87.2487 -87.2487 -87.2487 -87.2487 5.6580 5.6662 5.9350 5.9532 6.2365 6.2663 6.2764 6.2988 6.7676 6.8203 6.8565 6.9997 7.0543 7.0573 7.1816 7.2237 7.2933 7.2998 7.3478 7.6276 7.6655 7.8004 7.9302 8.1049 8.2807 8.3842 8.4691 8.6617 8.6621 8.7744 8.8217 9.0405 9.4287 9.5698 9.6391 9.6913 9.7815 9.8012 10.0268 10.0328 10.0731 10.1007 10.2757 10.3544 10.4135 10.7432 10.8992 10.9561 11.7226 11.8800 12.2784 12.3010 13.0784 13.0907 13.6225 13.6719 19.7564 19.7638 19.9865 20.0652 20.2269 20.4045 20.4320 20.4544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8364 ev ! total energy = -458.07774967 Ry Harris-Foulkes estimate = -458.07774907 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.62438908 Ry hartree contribution = 57.64621669 Ry xc contribution = -149.88578246 Ry ewald contribution = -328.21358329 Ry smearing contrib. (-TS) = -0.00021153 Ry convergence has been achieved in 12 iterations Writing output data file BeAu.save init_run : 7.46s CPU 27.35s WALL ( 1 calls) electrons : 164.56s CPU 170.40s WALL ( 1 calls) Called by init_run: wfcinit : 4.34s CPU 6.03s WALL ( 1 calls) potinit : 0.67s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 137.22s CPU 139.76s WALL ( 12 calls) sum_band : 19.00s CPU 19.88s WALL ( 12 calls) v_of_rho : 0.58s CPU 1.85s WALL ( 13 calls) v_h : 0.05s CPU 0.12s WALL ( 13 calls) v_xc : 0.53s CPU 1.18s WALL ( 13 calls) newd : 7.79s CPU 8.17s WALL ( 13 calls) mix_rho : 0.44s CPU 1.84s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.33s WALL ( 575 calls) cegterg : 131.98s CPU 134.28s WALL ( 276 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.86s WALL ( 276 calls) addusdens : 3.04s CPU 3.10s WALL ( 12 calls) Called by *egterg: h_psi : 65.87s CPU 67.61s WALL ( 1140 calls) s_psi : 9.63s CPU 9.75s WALL ( 1140 calls) g_psi : 0.18s CPU 0.18s WALL ( 841 calls) cdiaghg : 31.81s CPU 32.20s WALL ( 1117 calls) cegterg:over : 12.70s CPU 12.53s WALL ( 841 calls) cegterg:upda : 3.02s CPU 3.27s WALL ( 841 calls) cegterg:last : 2.92s CPU 3.03s WALL ( 365 calls) Called by h_psi: h_psi:vloc : 46.84s CPU 47.50s WALL ( 1140 calls) h_psi:vnl : 18.87s CPU 19.89s WALL ( 1140 calls) add_vuspsi : 7.37s CPU 7.76s WALL ( 1140 calls) General routines calbec : 15.24s CPU 15.76s WALL ( 1416 calls) fft : 1.23s CPU 2.77s WALL ( 387 calls) ffts : 0.04s CPU 0.16s WALL ( 100 calls) fftw : 50.58s CPU 50.62s WALL ( 280900 calls) interpolate : 0.27s CPU 0.40s WALL ( 100 calls) Parallel routines fft_scatter : 35.81s CPU 35.54s WALL ( 281387 calls) PWSCF : 3m 0.41s CPU 4m14.27s WALL This run was terminated on: 15:15:45 29Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=