+-----------------------------------------------------------+ | EXCITING helium (11.10.04) started | | version hash id: cf8b8da994c8de884cba04684c8402bc9b32436a | +-----------------------------------------------------------+ Date (YYYY-MM-DD) : 2011-10-04 Time (hh:mm:ss) : 11:46:30 All units are atomic (Hartree, Bohr, etc.) +-------------------------------------------------+ | Ground-state run starting from atomic densities | +-------------------------------------------------+ Lattice vectors : 24.56644941 0.000000000 0.000000000 0.000000000 28.34590317 0.000000000 0.000000000 0.000000000 15.11781502 Reciprocal lattice vectors : 0.2557628578 0.000000000 0.000000000 0.000000000 0.2216611434 0.000000000 0.000000000 0.000000000 0.4156146439 Unit cell volume : 10527.41440 Brillouin zone volume : 0.2356231112E-01 Automatic determination of muffin-tin radii parameters : 0.2500000000 0.9500000000 Species : 1 (C) parameters loaded from : C.xml name : carbon nuclear charge : -6.000000000 electronic charge : 6.000000000 atomic mass : 21894.16673 muffin-tin radius : 0.9869000000 number of radial points in muffin-tin : 297 atomic positions (lattice), magnetic fields (Cartesian) : 1 : 0.03932307 0.05902666 0.00000000 0.00000000 0.00000000 0.00000000 2 : 0.14763077 0.05902666 0.00000000 0.00000000 0.00000000 0.00000000 3 : 0.03932307 0.38420000 0.00000000 0.00000000 0.00000000 0.00000000 4 : 0.14763077 0.38420000 0.00000000 0.00000000 0.00000000 0.00000000 5 : 0.98516154 0.14032000 0.00000000 0.00000000 0.00000000 0.00000000 6 : 0.20179230 0.14032000 0.00000000 0.00000000 0.00000000 0.00000000 7 : 0.98516154 0.30290666 0.00000000 0.00000000 0.00000000 0.00000000 8 : 0.20179230 0.30290666 0.00000000 0.00000000 0.00000000 0.00000000 9 : 0.03932307 0.22161333 0.00000000 0.00000000 0.00000000 0.00000000 10 : 0.14763077 0.22161333 0.00000000 0.00000000 0.00000000 0.00000000 Species : 2 (H) parameters loaded from : H.xml name : hydrogen nuclear charge : -1.000000000 electronic charge : 1.000000000 atomic mass : 1837.362220 muffin-tin radius : 0.8483000000 number of radial points in muffin-tin : 197 atomic positions (lattice), magnetic fields (Cartesian) : 1 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 : 0.18695384 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 : 0.00000000 0.44322666 0.00000000 0.00000000 0.00000000 0.00000000 4 : 0.18695384 0.44322666 0.00000000 0.00000000 0.00000000 0.00000000 5 : 0.90652307 0.14032000 0.00000000 0.00000000 0.00000000 0.00000000 6 : 0.28043077 0.14032000 0.00000000 0.00000000 0.00000000 0.00000000 7 : 0.90652307 0.30290666 0.00000000 0.00000000 0.00000000 0.00000000 8 : 0.28043077 0.30290666 0.00000000 0.00000000 0.00000000 0.00000000 Total number of atoms per unit cell : 18 Spin treatment : spin-unpolarised Number of Bravais lattice symmetries : 8 Number of crystal symmetries : 8 k-point grid : 1 1 1 k-point offset : 0.000000000 0.000000000 0.000000000 k-point set is reduced with crystal symmetries Total number of k-points : 1 Smallest muffin-tin radius times maximum |G+k| : 5.000000000 Species with smallest (or selected) muffin-tin radius : 2 (H) Maximum |G+k| for APW functions : 5.894141224 Maximum |G| for potential and density : 12.00000000 Polynomial order for pseudocharge density : 9 G-vector grid sizes : 96 120 60 Total number of G-vectors : 307189 Maximum angular momentum used for APW functions : 10 computing H and O matrix elements : 5 potential and density : 6 inner part of muffin-tin : 2 Total nuclear charge : -68.00000000 Total core charge : 20.00000000 Total valence charge : 48.00000000 Total excess charge : 0.000000000 Total electronic charge : 68.00000000 Effective Wigner radius, r_s : 3.331000764 Number of empty states : 5 Total number of valence states : 30 Total number of local-orbitals : 132 Exchange-correlation type : 3 Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992) Smearing scheme : Gaussian Smearing width : 0.1000000000E-02 Radial integration step length : 4 Density and potential initialised from atomic data Using Multisecant Broyden potential mixing (2) +------------------------------+ | Self-consistent loop started | +------------------------------+ +-------------------------+ | Iteration number : 1 | +-------------------------+ Using advanced method for search of linearization energies k= 1 ARPACK iterations 548 matrixsize 36483 time LU 15772.03 iterations 13387.13 minenergy (inversioncenter) -1.00000000000000 Energies : Fermi : -0.343128273030 sum of eigenvalues : -231.357163577 electronic kinetic : 358.162011580 core electron kinetic : 302.867194223 Coulomb : -714.506857638 Coulomb potential : -517.420505742 nuclear-nuclear : 194.932523414 electron-nuclear : -1301.45825636 Hartree : 392.018875310 Madelung : -455.796604767 xc potential : -72.0986694149 exchange : -50.3618773665 correlation : -4.41728690437 total energy : -411.124010329 Density of states at Fermi energy : 0.4200906427E-10 (states/Hartree/unit cell) Charges : core : 20.00000000 core leakage : 0.4052434678E-01 valence : 48.00000000 interstitial : 33.29367747 muffin-tins species : 1 (C) atom 1 : 3.132484509 atom 2 : 3.132484509 atom 3 : 3.132484509 atom 4 : 3.132484509 atom 5 : 3.135182219 atom 6 : 3.135182219 atom 7 : 3.135182219 atom 8 : 3.135182219 atom 9 : 3.079511912 atom 10 : 3.079511912 species : 2 (H) atom 1 : 0.4352152997 atom 2 : 0.4352152997 atom 3 : 0.4352152997 atom 4 : 0.4352152997 atom 5 : 0.4339426501 atom 6 : 0.4339426501 atom 7 : 0.4339426501 atom 8 : 0.4339426501 total in muffin-tins : 34.70632253 total charge : 68.00000000 Time (CPU seconds) : 30658.31 +-------------------------+ | Iteration number : 2 | +-------------------------+ Reached self-consistent loops maximum Using advanced method for search of linearization energies k= 1 ARPACK iterations 690 matrixsize 36483 time LU 15796.27 iterations 16882.66 minenergy (inversioncenter) -1.00000000000000 Energies : Fermi : -0.385547038023E-01 sum of eigenvalues : -203.277614543 electronic kinetic : 405.202141255 core electron kinetic : 317.200576286 Coulomb : -702.491023175 Coulomb potential : -539.611672650 nuclear-nuclear : 194.932523414 electron-nuclear : -1255.23542053 Hartree : 357.811873939 Madelung : -432.685186850 xc potential : -68.8680831478 exchange : -48.0450807208 correlation : -4.28442541138 total energy : -349.618388052 Density of states at Fermi energy : 0.4201346038E-10 (states/Hartree/unit cell) Charges : core : 20.00000000 core leakage : 0.4179598762E-01 valence : 48.00000000 interstitial : 35.62295614 muffin-tins species : 1 (C) atom 1 : 2.848827267 atom 2 : 2.848827267 atom 3 : 2.848827267 atom 4 : 2.848827267 atom 5 : 2.855329570 atom 6 : 2.855329570 atom 7 : 2.855329570 atom 8 : 2.855329570 atom 9 : 2.907808689 atom 10 : 2.907808689 species : 2 (H) atom 1 : 0.4688253474 atom 2 : 0.4688253474 atom 3 : 0.4688253474 atom 4 : 0.4688253474 atom 5 : 0.4673744348 atom 6 : 0.4673744348 atom 7 : 0.4673744348 atom 8 : 0.4673744348 total in muffin-tins : 32.37704386 total charge : 68.00000000 +------------------------------+ | Self-consistent loop stopped | +------------------------------+ Wrote STATE.OUT Timings (CPU seconds) : initialisation : 12.10 Hamiltonian and overlap matrix set up : 2907.41 first-variational secular equation : 61838.09 charge density calculation : 20.75 potential calculation : 33.44 total : 64811.79 +-------------------------+ | EXCITING helium stopped | +-------------------------+