Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:55:58 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 103 45 12 6491 1842 260 Max 104 46 13 6497 1877 265 Sum 7453 3243 871 467549 133739 18849 bravais-lattice index = 14 lattice parameter (alat) = 15.1537 a.u. unit-cell volume = 3170.9221 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 188.00 number of Kohn-Sham states= 226 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 15.153713 celldm(2)= 0.963586 celldm(3)= 1.001122 celldm(4)= 0.328207 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 0.963586 0.000000 ) a(3) = ( 0.000000 0.328576 0.945666 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.037790 -0.360584 ) b(3) = ( 0.000000 0.000000 1.057456 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Au read from file: /users/gautes/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 Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4817932 ) ( 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 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4817932 ) ( 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 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3524853), wk = 0.0740741 k( 3) = ( 0.0000000 0.3459299 -0.1201948), wk = 0.0740741 k( 4) = ( 0.0000000 0.3459299 0.2322905), wk = 0.0740741 k( 5) = ( 0.0000000 0.3459299 -0.4726801), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3524853), wk = 0.1481481 k( 8) = ( 0.3333333 0.3459299 -0.1201948), wk = 0.1481481 k( 9) = ( 0.3333333 0.3459299 0.2322905), wk = 0.1481481 k( 10) = ( 0.3333333 0.3459299 -0.4726801), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 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 = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 467549 G-vectors FFT dimensions: ( 100, 96, 100) Smooth grid: 133739 G-vectors FFT dimensions: ( 72, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 470, 226) NL pseudopotentials 2.19 Mb ( 235, 612) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6497) G-vector shells 0.05 Mb ( 6346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.48 Mb ( 470, 904) Each subspace H/S matrix 0.34 Mb ( 150, 150) Each matrix 4.22 Mb ( 612, 2, 226) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 187.95059, renormalised to 188.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 7.5 total cpu time spent up to now is 97.4 secs total energy = -1431.45838242 Ry Harris-Foulkes estimate = -1432.90940525 Ry estimated scf accuracy < 1.84444923 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-04, avg # of iterations = 6.1 total cpu time spent up to now is 139.2 secs total energy = -1431.95228951 Ry Harris-Foulkes estimate = -1433.59874876 Ry estimated scf accuracy < 3.57837688 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-04, avg # of iterations = 3.0 total cpu time spent up to now is 159.7 secs total energy = -1432.41377850 Ry Harris-Foulkes estimate = -1432.48397943 Ry estimated scf accuracy < 0.22506958 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 6.4 total cpu time spent up to now is 202.3 secs total energy = -1432.51954521 Ry Harris-Foulkes estimate = -1432.53268975 Ry estimated scf accuracy < 0.03868734 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.06E-05, avg # of iterations = 9.3 total cpu time spent up to now is 236.8 secs total energy = -1432.52665657 Ry Harris-Foulkes estimate = -1432.52907775 Ry estimated scf accuracy < 0.00697892 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.71E-06, avg # of iterations = 11.9 total cpu time spent up to now is 284.6 secs total energy = -1432.52713924 Ry Harris-Foulkes estimate = -1432.52806660 Ry estimated scf accuracy < 0.00215593 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 307.1 secs total energy = -1432.52736767 Ry Harris-Foulkes estimate = -1432.52747455 Ry estimated scf accuracy < 0.00020511 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 4.9 total cpu time spent up to now is 340.6 secs total energy = -1432.52748818 Ry Harris-Foulkes estimate = -1432.52750912 Ry estimated scf accuracy < 0.00006722 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 358.5 secs total energy = -1432.52748788 Ry Harris-Foulkes estimate = -1432.52749537 Ry estimated scf accuracy < 0.00001731 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 386.9 secs total energy = -1432.52749372 Ry Harris-Foulkes estimate = -1432.52749391 Ry estimated scf accuracy < 0.00000066 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 4.9 total cpu time spent up to now is 424.4 secs total energy = -1432.52749419 Ry Harris-Foulkes estimate = -1432.52749437 Ry estimated scf accuracy < 0.00000036 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 447.8 secs total energy = -1432.52749425 Ry Harris-Foulkes estimate = -1432.52749426 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 5.0 total cpu time spent up to now is 483.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16743 PWs) bands (ev): -32.2299 -32.2299 -32.2285 -32.2285 -32.2265 -32.2265 -32.2254 -32.2254 -31.8707 -31.8707 -31.8692 -31.8692 -31.7457 -31.7457 -31.7448 -31.7448 -31.7433 -31.7433 -31.7431 -31.7431 -13.4902 -13.4902 -13.4874 -13.4874 -13.4782 -13.4782 -13.4736 -13.4736 -13.1933 -13.1933 -13.1847 -13.1847 -13.1299 -13.1299 -13.1186 -13.1186 -13.1179 -13.1179 -13.1074 -13.1074 -13.1013 -13.1013 -13.0936 -13.0936 -13.0848 -13.0848 -13.0818 -13.0818 -13.0616 -13.0616 -13.0489 -13.0489 -13.0271 -13.0271 -13.0260 -13.0260 -12.8240 -12.8240 -12.8015 -12.8015 -12.7775 -12.7775 -12.7730 -12.7730 -12.6919 -12.6919 -12.6697 -12.6697 -12.6693 -12.6693 -12.6630 -12.6630 -12.6588 -12.6588 -12.6530 -12.6530 -12.6399 -12.6399 -12.6279 -12.6279 2.7587 2.7587 3.5782 3.5782 3.5856 3.5856 3.7280 3.7280 3.7529 3.7529 3.7721 3.7721 3.8395 3.8395 3.8450 3.8450 3.8723 3.8723 3.9020 3.9020 3.9116 3.9116 3.9346 3.9346 3.9455 3.9455 3.9950 3.9950 4.0098 4.0098 4.0145 4.0145 4.0298 4.0298 4.6191 4.6191 4.7763 4.7763 4.8661 4.8661 4.9908 4.9908 5.0329 5.0329 5.1412 5.1412 5.1647 5.1647 5.1786 5.1786 5.2570 5.2570 5.2760 5.2760 5.2785 5.2785 5.3003 5.3003 5.3800 5.3800 5.3926 5.3926 5.3984 5.3984 5.5071 5.5071 5.5157 5.5157 5.5631 5.5631 5.5951 5.5951 5.6242 5.6242 5.6496 5.6496 5.6961 5.6961 5.7823 5.7823 5.7853 5.7853 5.8408 5.8408 5.8923 5.8923 5.9276 5.9276 6.2272 6.2272 6.3888 6.3888 6.4338 6.4338 6.9546 6.9546 8.0145 8.0145 8.0611 8.0611 8.4205 8.4205 8.5528 8.5528 8.9027 8.9027 9.0749 9.0749 9.3621 9.3621 9.3896 9.3896 9.5921 9.5921 9.6162 9.6162 9.7320 9.7320 10.1104 10.1104 10.2710 10.2710 10.3460 10.3460 10.5838 10.5838 10.8080 10.8080 10.8618 10.8618 11.0994 11.0994 11.1735 11.1735 11.2235 11.2235 11.5849 11.5849 11.6436 11.6436 11.7228 11.7228 11.7862 11.7863 11.9909 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5026 0.5026 0.1184 0.1184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3525 ( 16719 PWs) bands (ev): -32.2298 -32.2298 -32.2286 -32.2286 -32.2265 -32.2265 -32.2254 -32.2254 -31.8707 -31.8707 -31.8692 -31.8692 -31.7460 -31.7460 -31.7446 -31.7446 -31.7432 -31.7432 -31.7431 -31.7431 -13.4919 -13.4919 -13.4859 -13.4859 -13.4795 -13.4795 -13.4715 -13.4715 -13.1950 -13.1950 -13.1846 -13.1846 -13.1262 -13.1262 -13.1201 -13.1201 -13.1128 -13.1128 -13.1079 -13.1079 -13.1001 -13.1001 -13.0953 -13.0953 -13.0869 -13.0869 -13.0818 -13.0818 -13.0601 -13.0601 -13.0456 -13.0456 -13.0332 -13.0332 -13.0269 -13.0269 -12.8237 -12.8237 -12.8018 -12.8018 -12.7774 -12.7774 -12.7724 -12.7724 -12.6919 -12.6919 -12.6693 -12.6693 -12.6674 -12.6674 -12.6642 -12.6642 -12.6581 -12.6581 -12.6543 -12.6543 -12.6403 -12.6403 -12.6296 -12.6296 3.0052 3.0052 3.5301 3.5301 3.5836 3.5836 3.7396 3.7396 3.7552 3.7552 3.7696 3.7696 3.8169 3.8169 3.8374 3.8374 3.8774 3.8774 3.9003 3.9003 3.9216 3.9216 3.9361 3.9361 3.9566 3.9566 3.9900 3.9900 4.0063 4.0063 4.0122 4.0122 4.0243 4.0243 4.3276 4.3276 4.6688 4.6688 4.8065 4.8065 5.0102 5.0102 5.0561 5.0561 5.0966 5.0966 5.1436 5.1436 5.2048 5.2048 5.2155 5.2155 5.2449 5.2449 5.2809 5.2809 5.3451 5.3451 5.3733 5.3733 5.4108 5.4108 5.4265 5.4265 5.4732 5.4732 5.5204 5.5204 5.5361 5.5361 5.5826 5.5826 5.5943 5.5943 5.6258 5.6258 5.7071 5.7071 5.7338 5.7338 5.7952 5.7952 5.8398 5.8398 5.8575 5.8575 5.8997 5.8997 6.3791 6.3791 6.4927 6.4927 6.6867 6.6867 6.6944 6.6944 7.9013 7.9013 8.3801 8.3801 8.4141 8.4141 8.6125 8.6125 8.7654 8.7654 9.1473 9.1473 9.3572 9.3572 9.6273 9.6273 9.6938 9.6938 9.9435 9.9435 10.0477 10.0477 10.1794 10.1794 10.3446 10.3446 10.4380 10.4380 10.5169 10.5169 10.6008 10.6008 10.7109 10.7109 10.8165 10.8165 10.9866 10.9866 11.2143 11.2143 11.2764 11.2764 11.7033 11.7034 11.8141 11.8142 11.8355 11.8357 11.9335 11.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5924 0.5924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3459-0.1202 ( 16689 PWs) bands (ev): -32.2291 -32.2291 -32.2277 -32.2277 -32.2274 -32.2274 -32.2262 -32.2262 -31.8703 -31.8703 -31.8696 -31.8696 -31.7451 -31.7451 -31.7444 -31.7444 -31.7438 -31.7438 -31.7436 -31.7436 -13.4878 -13.4878 -13.4827 -13.4827 -13.4816 -13.4816 -13.4759 -13.4759 -13.1909 -13.1909 -13.1871 -13.1871 -13.1255 -13.1255 -13.1211 -13.1211 -13.1126 -13.1126 -13.1055 -13.1055 -13.1020 -13.1020 -13.0942 -13.0942 -13.0901 -13.0901 -13.0846 -13.0846 -13.0534 -13.0534 -13.0432 -13.0432 -13.0368 -13.0368 -13.0308 -13.0308 -12.8170 -12.8170 -12.8053 -12.8053 -12.7791 -12.7791 -12.7763 -12.7763 -12.6818 -12.6818 -12.6730 -12.6730 -12.6669 -12.6669 -12.6634 -12.6634 -12.6579 -12.6579 -12.6519 -12.6519 -12.6425 -12.6425 -12.6344 -12.6344 3.0679 3.0679 3.5225 3.5225 3.6121 3.6121 3.6994 3.6994 3.7558 3.7558 3.7667 3.7667 3.8291 3.8291 3.8505 3.8505 3.8764 3.8764 3.8922 3.8922 3.9169 3.9169 3.9307 3.9307 3.9416 3.9416 3.9985 3.9985 4.0046 4.0046 4.0175 4.0175 4.0276 4.0276 4.2524 4.2524 4.6722 4.6722 4.7576 4.7576 4.9998 4.9998 5.0410 5.0410 5.1332 5.1332 5.1692 5.1692 5.1893 5.1893 5.2072 5.2072 5.2479 5.2479 5.2710 5.2710 5.3356 5.3356 5.3786 5.3786 5.4107 5.4107 5.4468 5.4468 5.4636 5.4636 5.5109 5.5109 5.5299 5.5299 5.5758 5.5758 5.6136 5.6136 5.6605 5.6605 5.7378 5.7378 5.7840 5.7840 5.7970 5.7970 5.8484 5.8484 5.8733 5.8733 5.9009 5.9009 6.4454 6.4454 6.5080 6.5080 6.5480 6.5480 6.7614 6.7614 7.9203 7.9203 8.0007 8.0007 8.2062 8.2062 8.7093 8.7093 8.9913 8.9913 9.1489 9.1489 9.3716 9.3716 9.5139 9.5139 9.8825 9.8825 9.9261 9.9261 9.9933 9.9933 10.1175 10.1175 10.2374 10.2374 10.3564 10.3564 10.5710 10.5710 10.7134 10.7134 10.7325 10.7325 10.8873 10.8873 11.1065 11.1066 11.2200 11.2200 11.4824 11.4824 11.6040 11.6040 11.7547 11.7547 11.8670 11.8671 11.9268 11.9269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3355 0.3355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3459 0.2323 ( 16701 PWs) bands (ev): -32.2290 -32.2290 -32.2277 -32.2277 -32.2273 -32.2273 -32.2262 -32.2262 -31.8703 -31.8703 -31.8696 -31.8696 -31.7453 -31.7453 -31.7442 -31.7442 -31.7439 -31.7439 -31.7435 -31.7435 -13.4876 -13.4876 -13.4835 -13.4835 -13.4811 -13.4811 -13.4758 -13.4758 -13.1900 -13.1900 -13.1854 -13.1854 -13.1257 -13.1257 -13.1189 -13.1189 -13.1137 -13.1137 -13.1086 -13.1086 -13.1022 -13.1022 -13.0946 -13.0946 -13.0910 -13.0910 -13.0852 -13.0852 -13.0574 -13.0574 -13.0403 -13.0403 -13.0371 -13.0371 -13.0264 -13.0264 -12.8173 -12.8173 -12.8053 -12.8053 -12.7797 -12.7797 -12.7768 -12.7768 -12.6823 -12.6823 -12.6733 -12.6733 -12.6676 -12.6676 -12.6649 -12.6649 -12.6562 -12.6562 -12.6505 -12.6505 -12.6415 -12.6415 -12.6357 -12.6357 3.1439 3.1439 3.5345 3.5345 3.5982 3.5982 3.7049 3.7049 3.7541 3.7541 3.7601 3.7601 3.8176 3.8176 3.8456 3.8456 3.8798 3.8798 3.9018 3.9018 3.9110 3.9110 3.9233 3.9233 3.9502 3.9502 3.9887 3.9887 3.9958 3.9958 4.0203 4.0203 4.0333 4.0333 4.3953 4.3953 4.6349 4.6349 4.6617 4.6617 5.0081 5.0081 5.0389 5.0389 5.0806 5.0806 5.1479 5.1479 5.1876 5.1876 5.2253 5.2253 5.2455 5.2455 5.2991 5.2991 5.3158 5.3158 5.3532 5.3532 5.3916 5.3916 5.4295 5.4295 5.4750 5.4750 5.5059 5.5059 5.5417 5.5417 5.5885 5.5885 5.6051 5.6051 5.6427 5.6427 5.6835 5.6835 5.7433 5.7433 5.8076 5.8076 5.8312 5.8312 5.8904 5.8904 5.9221 5.9221 6.3407 6.3407 6.5246 6.5246 6.6120 6.6120 6.6858 6.6858 7.7839 7.7839 8.1549 8.1549 8.3506 8.3506 8.5876 8.5876 8.8095 8.8095 8.9015 8.9015 9.6659 9.6659 9.7737 9.7737 9.8764 9.8764 10.0642 10.0642 10.2112 10.2112 10.3171 10.3171 10.3850 10.3850 10.4397 10.4397 10.5891 10.5891 10.6473 10.6473 10.7742 10.7742 10.9742 10.9742 11.0626 11.0626 11.1773 11.1773 11.3065 11.3065 11.4901 11.4901 11.5652 11.5652 11.6499 11.6499 11.7608 11.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3459-0.4727 ( 16697 PWs) bands (ev): -32.2290 -32.2290 -32.2278 -32.2278 -32.2274 -32.2274 -32.2261 -32.2261 -31.8703 -31.8703 -31.8696 -31.8696 -31.7453 -31.7453 -31.7442 -31.7442 -31.7439 -31.7439 -31.7435 -31.7435 -13.4886 -13.4886 -13.4827 -13.4827 -13.4816 -13.4816 -13.4748 -13.4748 -13.1921 -13.1921 -13.1854 -13.1854 -13.1249 -13.1249 -13.1195 -13.1195 -13.1106 -13.1106 -13.1050 -13.1050 -13.1029 -13.1029 -13.0950 -13.0950 -13.0923 -13.0923 -13.0855 -13.0855 -13.0530 -13.0530 -13.0430 -13.0430 -13.0376 -13.0376 -13.0303 -13.0303 -12.8168 -12.8168 -12.8056 -12.8056 -12.7794 -12.7794 -12.7762 -12.7762 -12.6818 -12.6818 -12.6731 -12.6731 -12.6676 -12.6676 -12.6639 -12.6639 -12.6569 -12.6569 -12.6510 -12.6510 -12.6432 -12.6432 -12.6353 -12.6353 3.3071 3.3071 3.5205 3.5205 3.5977 3.5977 3.6928 3.6928 3.7484 3.7484 3.7637 3.7637 3.8168 3.8168 3.8397 3.8397 3.8770 3.8770 3.9012 3.9012 3.9215 3.9215 3.9320 3.9320 3.9742 3.9742 3.9910 3.9910 4.0116 4.0116 4.0286 4.0286 4.1120 4.1120 4.1928 4.1928 4.2136 4.2136 4.8282 4.8282 5.0265 5.0265 5.0469 5.0469 5.0939 5.0939 5.1605 5.1605 5.1829 5.1829 5.2087 5.2087 5.2373 5.2373 5.2858 5.2858 5.3292 5.3292 5.3541 5.3541 5.4115 5.4115 5.4387 5.4387 5.4793 5.4793 5.4993 5.4993 5.5281 5.5281 5.5526 5.5526 5.5884 5.5884 5.6218 5.6218 5.7167 5.7167 5.7507 5.7507 5.8029 5.8029 5.8582 5.8582 5.8983 5.8983 5.9235 5.9235 6.3563 6.3563 6.4585 6.4585 6.6808 6.6808 6.8456 6.8456 7.8745 7.8745 7.9873 7.9873 8.5939 8.5939 8.6836 8.6836 8.8606 8.8606 9.2068 9.2068 9.3415 9.3415 9.6277 9.6277 9.7839 9.7839 9.9232 9.9232 10.1566 10.1566 10.2866 10.2866 10.3644 10.3644 10.4636 10.4636 10.5376 10.5376 10.6500 10.6500 10.7854 10.7854 10.9037 10.9037 11.0492 11.0492 11.2819 11.2820 11.4201 11.4201 11.4593 11.4593 11.6459 11.6459 11.7623 11.7623 11.8388 11.8388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8211 0.8211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16717 PWs) bands (ev): -32.2296 -32.2296 -32.2289 -32.2289 -32.2261 -32.2261 -32.2256 -32.2256 -31.8703 -31.8703 -31.8696 -31.8696 -31.7455 -31.7455 -31.7450 -31.7450 -31.7432 -31.7432 -31.7431 -31.7431 -13.4900 -13.4900 -13.4887 -13.4887 -13.4763 -13.4763 -13.4741 -13.4741 -13.1912 -13.1912 -13.1870 -13.1870 -13.1273 -13.1273 -13.1211 -13.1211 -13.1136 -13.1136 -13.1062 -13.1062 -13.1008 -13.1008 -13.0984 -13.0984 -13.0839 -13.0839 -13.0824 -13.0824 -13.0588 -13.0588 -13.0507 -13.0507 -13.0282 -13.0282 -13.0266 -13.0266 -12.8170 -12.8170 -12.8049 -12.8049 -12.7799 -12.7799 -12.7767 -12.7767 -12.6860 -12.6860 -12.6766 -12.6766 -12.6648 -12.6648 -12.6599 -12.6599 -12.6573 -12.6573 -12.6535 -12.6535 -12.6402 -12.6402 -12.6332 -12.6332 3.0216 3.0216 3.5081 3.5081 3.6071 3.6071 3.6594 3.6594 3.7418 3.7418 3.7608 3.7608 3.8292 3.8292 3.8556 3.8556 3.8833 3.8833 3.8993 3.8993 3.9183 3.9183 3.9290 3.9290 3.9536 3.9536 3.9832 3.9832 3.9974 3.9974 4.0159 4.0159 4.0276 4.0276 4.1916 4.1916 4.8089 4.8089 4.8531 4.8531 5.0108 5.0108 5.0379 5.0379 5.1316 5.1316 5.1553 5.1553 5.1835 5.1835 5.2289 5.2289 5.2705 5.2705 5.2952 5.2952 5.3426 5.3426 5.3579 5.3579 5.4120 5.4120 5.4369 5.4369 5.4756 5.4756 5.4914 5.4914 5.5183 5.5183 5.5660 5.5660 5.6341 5.6341 5.6692 5.6692 5.7277 5.7277 5.7577 5.7577 5.7926 5.7926 5.8280 5.8280 5.8734 5.8734 5.9001 5.9001 6.4927 6.4927 6.5631 6.5631 6.6560 6.6560 6.9104 6.9104 7.8223 7.8223 8.2017 8.2017 8.2800 8.2800 8.3777 8.3777 8.6236 8.6236 8.7944 8.7944 8.8235 8.8235 9.7166 9.7166 9.8821 9.8821 10.1854 10.1854 10.2232 10.2232 10.2869 10.2869 10.4167 10.4167 10.4726 10.4726 10.5726 10.5726 10.6706 10.6706 10.9106 10.9106 11.0081 11.0081 11.1397 11.1397 11.2523 11.2523 11.2701 11.2701 11.5270 11.5270 11.6095 11.6095 11.7019 11.7019 11.7958 11.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3525 ( 16689 PWs) bands (ev): -32.2296 -32.2296 -32.2290 -32.2290 -32.2262 -32.2262 -32.2256 -32.2256 -31.8703 -31.8703 -31.8696 -31.8696 -31.7456 -31.7456 -31.7449 -31.7449 -31.7432 -31.7432 -31.7432 -31.7432 -13.4908 -13.4908 -13.4880 -13.4880 -13.4767 -13.4767 -13.4729 -13.4729 -13.1910 -13.1910 -13.1856 -13.1856 -13.1276 -13.1276 -13.1214 -13.1214 -13.1137 -13.1137 -13.1076 -13.1076 -13.1009 -13.1009 -13.0961 -13.0961 -13.0842 -13.0842 -13.0823 -13.0823 -13.0560 -13.0560 -13.0478 -13.0478 -13.0332 -13.0332 -13.0290 -13.0290 -12.8167 -12.8167 -12.8048 -12.8048 -12.7795 -12.7795 -12.7762 -12.7762 -12.6859 -12.6859 -12.6760 -12.6760 -12.6660 -12.6660 -12.6620 -12.6620 -12.6583 -12.6583 -12.6535 -12.6535 -12.6388 -12.6388 -12.6327 -12.6327 3.2193 3.2193 3.5276 3.5276 3.5926 3.5926 3.6915 3.6915 3.7457 3.7457 3.7613 3.7613 3.8287 3.8287 3.8452 3.8452 3.8769 3.8769 3.8997 3.8997 3.9095 3.9095 3.9294 3.9294 3.9592 3.9592 3.9848 3.9848 3.9982 3.9982 4.0134 4.0134 4.0505 4.0505 4.3133 4.3133 4.4397 4.4397 4.6995 4.6995 5.0002 5.0002 5.0327 5.0327 5.0836 5.0836 5.1323 5.1323 5.2015 5.2015 5.2258 5.2258 5.2524 5.2524 5.2846 5.2846 5.3506 5.3506 5.3805 5.3805 5.4062 5.4062 5.4458 5.4458 5.4839 5.4839 5.5133 5.5133 5.5409 5.5409 5.5627 5.5627 5.5903 5.5903 5.6232 5.6232 5.6693 5.6693 5.7375 5.7375 5.8160 5.8160 5.8466 5.8466 5.8834 5.8834 5.9016 5.9016 6.4767 6.4767 6.5569 6.5569 6.5982 6.5982 6.7601 6.7601 7.7605 7.7605 8.0268 8.0268 8.5022 8.5022 8.6161 8.6161 9.1452 9.1452 9.2357 9.2357 9.4164 9.4164 9.6364 9.6364 9.8221 9.8221 9.9601 9.9601 10.1216 10.1216 10.2149 10.2149 10.3421 10.3421 10.4719 10.4719 10.5852 10.5852 10.6662 10.6662 10.7508 10.7508 10.8809 10.8809 10.9910 10.9910 11.2482 11.2482 11.3807 11.3807 11.4475 11.4475 11.5334 11.5334 11.7068 11.7068 11.7501 11.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3459-0.1202 ( 16702 PWs) bands (ev): -32.2288 -32.2288 -32.2283 -32.2283 -32.2268 -32.2268 -32.2264 -32.2264 -31.8701 -31.8701 -31.8698 -31.8698 -31.7450 -31.7450 -31.7447 -31.7447 -31.7437 -31.7437 -31.7436 -31.7436 -13.4876 -13.4876 -13.4856 -13.4856 -13.4783 -13.4783 -13.4762 -13.4762 -13.1898 -13.1898 -13.1879 -13.1879 -13.1238 -13.1238 -13.1174 -13.1174 -13.1130 -13.1130 -13.1063 -13.1063 -13.1021 -13.1021 -13.0952 -13.0952 -13.0920 -13.0920 -13.0855 -13.0855 -13.0521 -13.0521 -13.0442 -13.0442 -13.0363 -13.0363 -13.0317 -13.0317 -12.8224 -12.8224 -12.8004 -12.8004 -12.7789 -12.7789 -12.7750 -12.7750 -12.6811 -12.6811 -12.6760 -12.6760 -12.6663 -12.6663 -12.6632 -12.6632 -12.6584 -12.6584 -12.6541 -12.6541 -12.6437 -12.6437 -12.6312 -12.6312 3.2661 3.2661 3.5020 3.5020 3.6240 3.6240 3.6665 3.6665 3.7389 3.7389 3.7475 3.7475 3.8274 3.8274 3.8602 3.8602 3.8817 3.8817 3.8944 3.8944 3.9203 3.9203 3.9439 3.9439 3.9675 3.9675 3.9895 3.9895 4.0006 4.0006 4.0176 4.0176 4.0373 4.0373 4.3436 4.3436 4.4406 4.4406 4.7132 4.7132 4.9923 4.9923 5.0233 5.0233 5.1046 5.1046 5.1376 5.1376 5.1846 5.1846 5.2175 5.2175 5.2460 5.2460 5.2835 5.2835 5.3481 5.3481 5.3869 5.3869 5.4308 5.4308 5.4514 5.4514 5.4658 5.4658 5.4868 5.4868 5.5111 5.5111 5.5636 5.5636 5.5980 5.5980 5.6509 5.6509 5.6901 5.6901 5.7376 5.7376 5.8184 5.8184 5.8377 5.8377 5.8735 5.8735 5.8930 5.8930 6.3721 6.3721 6.4489 6.4489 6.4825 6.4825 6.6612 6.6612 7.9924 7.9924 8.2384 8.2384 8.3713 8.3713 8.9427 8.9427 9.0496 9.0496 9.2471 9.2471 9.4134 9.4134 9.6192 9.6192 9.7706 9.7706 9.9117 9.9117 9.9493 9.9493 10.2485 10.2485 10.3745 10.3745 10.4778 10.4778 10.5877 10.5877 10.7188 10.7188 10.7988 10.7988 10.8538 10.8538 10.9648 10.9648 11.0584 11.0584 11.4188 11.4188 11.5095 11.5095 11.5507 11.5507 11.6894 11.6894 11.7985 11.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3459 0.2323 ( 16704 PWs) bands (ev): -32.2288 -32.2288 -32.2283 -32.2283 -32.2268 -32.2268 -32.2264 -32.2264 -31.8701 -31.8701 -31.8698 -31.8698 -31.7451 -31.7451 -31.7446 -31.7446 -31.7437 -31.7437 -31.7435 -31.7435 -13.4868 -13.4868 -13.4847 -13.4847 -13.4794 -13.4794 -13.4768 -13.4768 -13.1882 -13.1882 -13.1855 -13.1855 -13.1237 -13.1237 -13.1180 -13.1180 -13.1123 -13.1123 -13.1104 -13.1104 -13.1028 -13.1028 -13.0990 -13.0990 -13.0932 -13.0932 -13.0847 -13.0847 -13.0514 -13.0514 -13.0418 -13.0418 -13.0365 -13.0365 -13.0292 -13.0292 -12.8218 -12.8218 -12.8004 -12.8004 -12.7793 -12.7793 -12.7762 -12.7762 -12.6813 -12.6813 -12.6758 -12.6758 -12.6670 -12.6670 -12.6627 -12.6627 -12.6591 -12.6591 -12.6528 -12.6528 -12.6442 -12.6442 -12.6312 -12.6312 3.3081 3.3081 3.4966 3.4966 3.6322 3.6322 3.6816 3.6816 3.7349 3.7349 3.7405 3.7405 3.8362 3.8362 3.8557 3.8557 3.8745 3.8745 3.8947 3.8947 3.9034 3.9034 3.9294 3.9294 3.9713 3.9713 3.9940 3.9940 4.0019 4.0019 4.0145 4.0145 4.0427 4.0427 4.3228 4.3228 4.6993 4.6993 4.7341 4.7341 4.8906 4.8906 4.9885 4.9885 5.0422 5.0422 5.1083 5.1083 5.1662 5.1662 5.2330 5.2330 5.2751 5.2751 5.3023 5.3023 5.3440 5.3440 5.3865 5.3865 5.4043 5.4043 5.4344 5.4344 5.4649 5.4649 5.4976 5.4976 5.5406 5.5406 5.5739 5.5739 5.6140 5.6140 5.6461 5.6461 5.7014 5.7014 5.7457 5.7457 5.8108 5.8108 5.8477 5.8477 5.9208 5.9208 5.9329 5.9329 6.0710 6.0710 6.3311 6.3311 6.4738 6.4738 6.6005 6.6005 7.7182 7.7182 7.9718 7.9718 8.4704 8.4704 9.0855 9.0855 9.3678 9.3678 9.4628 9.4628 9.6376 9.6376 9.7614 9.7614 9.8736 9.8736 10.0637 10.0637 10.1552 10.1552 10.2900 10.2900 10.3438 10.3438 10.4926 10.4926 10.5772 10.5772 10.6256 10.6256 10.7405 10.7405 10.8680 10.8680 10.9955 10.9955 11.1118 11.1118 11.3316 11.3316 11.4661 11.4661 11.5281 11.5281 11.5696 11.5696 11.6735 11.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4000 0.4000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3459-0.4727 ( 16713 PWs) bands (ev): -32.2288 -32.2288 -32.2283 -32.2283 -32.2269 -32.2269 -32.2264 -32.2264 -31.8701 -31.8701 -31.8698 -31.8698 -31.7451 -31.7451 -31.7446 -31.7446 -31.7437 -31.7437 -31.7435 -31.7435 -13.4876 -13.4876 -13.4850 -13.4850 -13.4789 -13.4789 -13.4759 -13.4759 -13.1892 -13.1892 -13.1857 -13.1857 -13.1240 -13.1240 -13.1179 -13.1179 -13.1134 -13.1134 -13.1090 -13.1090 -13.1007 -13.1007 -13.0957 -13.0957 -13.0925 -13.0925 -13.0867 -13.0867 -13.0485 -13.0485 -13.0418 -13.0418 -13.0397 -13.0397 -13.0326 -13.0326 -12.8218 -12.8218 -12.8006 -12.8006 -12.7789 -12.7789 -12.7753 -12.7753 -12.6809 -12.6809 -12.6768 -12.6768 -12.6670 -12.6670 -12.6629 -12.6629 -12.6595 -12.6595 -12.6537 -12.6537 -12.6435 -12.6435 -12.6307 -12.6307 3.4028 3.4028 3.4998 3.4998 3.6313 3.6313 3.6856 3.6856 3.7343 3.7343 3.7419 3.7419 3.8239 3.8239 3.8516 3.8516 3.8777 3.8777 3.8985 3.8985 3.9165 3.9165 3.9320 3.9320 3.9816 3.9816 3.9920 3.9920 4.0013 4.0013 4.0223 4.0223 4.2235 4.2235 4.3144 4.3144 4.3473 4.3473 4.6203 4.6203 4.9425 4.9425 4.9749 4.9749 5.0528 5.0528 5.0795 5.0795 5.1606 5.1606 5.2351 5.2351 5.2798 5.2798 5.3063 5.3063 5.3426 5.3426 5.3900 5.3900 5.4118 5.4118 5.4524 5.4524 5.4718 5.4718 5.4862 5.4862 5.5267 5.5267 5.5622 5.5622 5.5901 5.5901 5.6157 5.6157 5.6739 5.6739 5.7196 5.7196 5.8106 5.8106 5.8696 5.8696 5.8824 5.8824 5.9255 5.9255 6.1004 6.1004 6.1802 6.1802 6.5598 6.5598 6.7164 6.7164 8.1189 8.1189 8.4543 8.4543 8.6702 8.6702 8.9212 8.9212 9.1279 9.1279 9.2551 9.2551 9.4100 9.4100 9.7210 9.7210 9.8484 9.8484 9.9650 9.9650 10.1389 10.1389 10.2151 10.2151 10.3459 10.3459 10.4422 10.4422 10.5240 10.5240 10.6492 10.6492 10.7546 10.7546 10.8559 10.8559 11.0644 11.0644 11.2622 11.2622 11.3634 11.3634 11.4131 11.4131 11.5282 11.5282 11.5668 11.5668 11.6923 11.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0290 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3623 ev ! total energy = -1432.52749427 Ry Harris-Foulkes estimate = -1432.52749427 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -330.85647566 Ry hartree contribution = 269.37874487 Ry xc contribution = -375.19423443 Ry ewald contribution = -995.85488521 Ry smearing contrib. (-TS) = -0.00064384 Ry convergence has been achieved in 13 iterations Writing output data file Ca5Au4.save init_run : 14.17s CPU 10.36s WALL ( 1 calls) electrons : 559.19s CPU 470.66s WALL ( 1 calls) Called by init_run: wfcinit : 11.27s CPU 8.38s WALL ( 1 calls) potinit : 0.38s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 457.74s CPU 416.05s WALL ( 14 calls) sum_band : 85.81s CPU 45.47s WALL ( 14 calls) v_of_rho : 1.16s CPU 0.60s WALL ( 14 calls) v_h : 0.08s CPU 0.04s WALL ( 14 calls) v_xc : 1.08s CPU 0.56s WALL ( 14 calls) newd : 13.78s CPU 8.02s WALL ( 14 calls) mix_rho : 0.70s CPU 0.35s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.41s WALL ( 290 calls) cegterg : 444.94s CPU 409.38s WALL ( 140 calls) Called by sum_band: sum_band:bec : 11.00s CPU 5.57s WALL ( 140 calls) addusdens : 6.08s CPU 3.93s WALL ( 14 calls) Called by *egterg: h_psi : 215.18s CPU 177.68s WALL ( 956 calls) s_psi : 21.28s CPU 21.39s WALL ( 956 calls) g_psi : 0.26s CPU 0.20s WALL ( 806 calls) cdiaghg : 175.13s CPU 175.68s WALL ( 936 calls) cegterg:over : 17.46s CPU 17.46s WALL ( 806 calls) cegterg:upda : 12.16s CPU 12.38s WALL ( 806 calls) cegterg:last : 3.58s CPU 3.66s WALL ( 140 calls) cdiaghg:chol : 6.54s CPU 6.57s WALL ( 936 calls) cdiaghg:inve : 5.91s CPU 5.86s WALL ( 936 calls) cdiaghg:para : 12.57s CPU 12.73s WALL ( 1872 calls) Called by h_psi: h_psi:vloc : 177.80s CPU 140.67s WALL ( 956 calls) h_psi:vnl : 36.87s CPU 36.62s WALL ( 956 calls) add_vuspsi : 18.19s CPU 18.40s WALL ( 956 calls) General routines calbec : 33.21s CPU 25.59s WALL ( 1096 calls) fft : 2.79s CPU 1.50s WALL ( 428 calls) ffts : 0.35s CPU 0.16s WALL ( 112 calls) fftw : 218.39s CPU 159.85s WALL ( 465600 calls) interpolate : 0.83s CPU 0.42s WALL ( 112 calls) Parallel routines fft_scatter : 181.59s CPU 137.66s WALL ( 466140 calls) PWSCF : 9m47.24s CPU 8m17.01s WALL This run was terminated on: 18: 4:15 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=