+------------------------------------+ | EXCITING version 00.09.014 started | +------------------------------------+ Date (YYYY-MM-DD) : 2005-06-11 Time (hh:mm:ss) : 11:55:50 +------------------------------------------------+ | Ground-state run starting from atomic desities | +------------------------------------------------+ Lattice vectors : 5.093095377 -2.940500000 0.000000000 0.000000000 5.881000000 0.000000000 0.000000000 0.000000000 9.414892900 Reciprocal lattice vectors : 1.233667317 0.000000000 0.000000000 0.6168336583 1.068387231 -0.000000000 -0.000000000 0.000000000 0.6673666258 Unit cell volume : 281.9995223 Automatic determination of muffin-tin radii parameters : 30.00000000 0.9500000000 Species : 1, aluminium parameters loaded from : Al.in nuclear charge : -13.00000000 electronic charge : 13.00000000 atomic mass : 49184.33493 muffin-tin radius : 1.731500000 number of radial points in muffin-tin : 425 atomic position (lattice), magnetic field (Cartesian) : 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 0.33333000 0.66667000 0.50000000 0.00000000 0.00000000 0.00000000 Species : 2, nitrogen parameters loaded from : N.in nuclear charge : -7.000000000 electronic charge : 7.000000000 atomic mass : 25532.72506 muffin-tin radius : 1.662300000 number of radial points in muffin-tin : 285 atomic position (lattice), magnetic field (Cartesian) : 1 0.00000000 0.00000000 0.38200000 0.00000000 0.00000000 0.00000000 2 0.33333000 0.66667000 0.88200000 0.00000000 0.00000000 0.00000000 Total number of atoms per unit cell : 4 Spin treatment : spin-unpolarised Number of Bravais lattice symmetries : 24 Number of crystal symmetries : 6 k-point grid : 10 10 8 k-point offset : 0.000000000 0.000000000 0.000000000 k-point set is reduced with crystal symmetries Total number of k-points : 176 Smallest muffin-tin radius times maximum |G+k| : 7.000000000 Maximum |G+k| for APW functions : 4.211032906 Maximum |G| for potential and density : 12.00000000 G-vector mesh sizes : 24 24 36 Total number of G-vectors : 8279 Maximum angular momentum for APW functions : 8 computing H and O matrix elements : 4 potential and density : 6 Total core charge : 12.00000000 Total valence charge : 28.00000000 Total excess charge : 0.000000000 Total charge : 40.00000000 Number of empty states : 20 Total number of valence states : 35 Total number of local-orbitals : 22 Exchange-correlation type : 2 Perdew-Zunger/Ceperley-Alder, Phys. Rev. B 23, 5048 (1981) Smearing scheme : Gaussian Smearing width : 0.1000000000E-02 Radial integration step length : 4 Density and potential inititialised from atomic data +------------------------------+ | Self-consistent loop started | +------------------------------+ +--------------------------+ | Iteration number : 1 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 5.242671814 muffin-tins species 1 atom 1 : 10.45112415 species 1 atom 2 : 10.45112415 species 2 atom 1 : 6.927539945 species 2 atom 2 : 6.927539945 total in muffin-tins : 34.75732819 total : 40.00000000 Energies : Fermi : 0.4908307797E-01 sum of eigenvalues : -314.6036675 electronic kinetic : 588.4351547 Coulomb potential : -838.2540218 Madelung : -719.0284354 xc potential : -64.78480039 exchange : -46.11622949 correlation : -2.968843433 total : -598.8053645 Density of states at Fermi energy : 0.7073775574E-11 +--------------------------+ | Iteration number : 2 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 7.865952411 muffin-tins species 1 atom 1 : 10.84267158 species 1 atom 2 : 10.84267158 species 2 atom 1 : 5.224352215 species 2 atom 2 : 5.224352215 total in muffin-tins : 32.13404759 total : 40.00000000 Energies : Fermi : 0.3688741281 sum of eigenvalues : -309.1353325 electronic kinetic : 592.8171998 Coulomb potential : -838.7527018 Madelung : -713.7028529 xc potential : -63.19983048 exchange : -44.97074060 correlation : -2.914194033 total : -588.1469386 Density of states at Fermi energy : 0.7073764983E-11 RMS change in effective potential (target) : 0.1641351561 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 3 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.173878963 muffin-tins species 1 atom 1 : 10.57532475 species 1 atom 2 : 10.57532475 species 2 atom 1 : 6.337735769 species 2 atom 2 : 6.337735769 total in muffin-tins : 33.82612104 total : 40.00000000 Energies : Fermi : 0.2110864967 sum of eigenvalues : -310.9028374 electronic kinetic : 592.3114633 Coulomb potential : -839.1054758 Madelung : -716.7559977 xc potential : -64.10882494 exchange : -45.62705249 correlation : -2.946409805 total : -592.5707346 Density of states at Fermi energy : 0.7073764969E-11 RMS change in effective potential (target) : 0.4437929980E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 4 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.201964192 muffin-tins species 1 atom 1 : 10.58007675 species 1 atom 2 : 10.58007675 species 2 atom 1 : 6.318941153 species 2 atom 2 : 6.318941153 total in muffin-tins : 33.79803581 total : 40.00000000 Energies : Fermi : 0.2132109281 sum of eigenvalues : -310.9765511 electronic kinetic : 592.2844083 Coulomb potential : -839.1622269 Madelung : -716.7707031 xc potential : -64.09873259 exchange : -45.61988356 correlation : -2.945903603 total : -592.6331954 Density of states at Fermi energy : 0.7073765020E-11 RMS change in effective potential (target) : 0.2443366709E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 5 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.209956805 muffin-tins species 1 atom 1 : 10.58162511 species 1 atom 2 : 10.58162511 species 2 atom 1 : 6.313396484 species 2 atom 2 : 6.313396484 total in muffin-tins : 33.79004319 total : 40.00000000 Energies : Fermi : 0.2133955976 sum of eigenvalues : -311.0461287 electronic kinetic : 592.2491467 Coulomb potential : -839.1962537 Madelung : -716.8029472 xc potential : -64.09902163 exchange : -45.62017816 correlation : -2.945804171 total : -592.7179097 Density of states at Fermi energy : 0.7073764948E-11 RMS change in effective potential (target) : 0.1401202876E-02 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 6 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.211817166 muffin-tins species 1 atom 1 : 10.58204571 species 1 atom 2 : 10.58204571 species 2 atom 1 : 6.312045710 species 2 atom 2 : 6.312045710 total in muffin-tins : 33.78818283 total : 40.00000000 Energies : Fermi : 0.2130679379 sum of eigenvalues : -311.0920761 electronic kinetic : 592.2221253 Coulomb potential : -839.2135891 Madelung : -716.8240958 xc potential : -64.10061226 exchange : -45.62137320 correlation : -2.945800426 total : -592.7759387 Density of states at Fermi energy : 0.7073764938E-11 RMS change in effective potential (target) : 0.7823522991E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 7 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.211364218 muffin-tins species 1 atom 1 : 10.58201875 species 1 atom 2 : 10.58201875 species 2 atom 1 : 6.312299142 species 2 atom 2 : 6.312299142 total in muffin-tins : 33.78863578 total : 40.00000000 Energies : Fermi : 0.2126595315 sum of eigenvalues : -311.1180672 electronic kinetic : 592.2041334 Coulomb potential : -839.2202105 Madelung : -716.8348145 xc potential : -64.10199005 exchange : -45.62238756 correlation : -2.945823488 total : -592.8089974 Density of states at Fermi energy : 0.7073764936E-11 RMS change in effective potential (target) : 0.4309408727E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 8 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.210671595 muffin-tins species 1 atom 1 : 10.58193981 species 1 atom 2 : 10.58193981 species 2 atom 1 : 6.312724395 species 2 atom 2 : 6.312724395 total in muffin-tins : 33.78932841 total : 40.00000000 Energies : Fermi : 0.2123810529 sum of eigenvalues : -311.1310779 electronic kinetic : 592.1937734 Coulomb potential : -839.2220741 Madelung : -716.8394384 xc potential : -64.10277715 exchange : -45.62296281 correlation : -2.945841913 total : -592.8255068 Density of states at Fermi energy : 0.7073764993E-11 RMS change in effective potential (target) : 0.2142729520E-03 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 9 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.210397506 muffin-tins species 1 atom 1 : 10.58192536 species 1 atom 2 : 10.58192536 species 2 atom 1 : 6.312875885 species 2 atom 2 : 6.312875885 total in muffin-tins : 33.78960249 total : 40.00000000 Energies : Fermi : 0.2122625810 sum of eigenvalues : -311.1364021 electronic kinetic : 592.1891777 Coulomb potential : -839.2225097 Madelung : -716.8411824 xc potential : -64.10307009 exchange : -45.62317676 correlation : -2.945848867 total : -592.8322852 Density of states at Fermi energy : 0.7073764999E-11 RMS change in effective potential (target) : 0.8939508597E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 10 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.210274868 muffin-tins species 1 atom 1 : 10.58191974 species 1 atom 2 : 10.58191974 species 2 atom 1 : 6.312942823 species 2 atom 2 : 6.312942823 total in muffin-tins : 33.78972513 total : 40.00000000 Energies : Fermi : 0.2122293362 sum of eigenvalues : -311.1373258 electronic kinetic : 592.1881661 Coulomb potential : -839.2223261 Madelung : -716.8416263 xc potential : -64.10316578 exchange : -45.62324616 correlation : -2.945851753 total : -592.8337211 Density of states at Fermi energy : 0.7073764942E-11 RMS change in effective potential (target) : 0.6418562142E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 11 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.210340610 muffin-tins species 1 atom 1 : 10.58193144 species 1 atom 2 : 10.58193144 species 2 atom 1 : 6.312898252 species 2 atom 2 : 6.312898252 total in muffin-tins : 33.78965939 total : 40.00000000 Energies : Fermi : 0.2122334231 sum of eigenvalues : -311.1369539 electronic kinetic : 592.1882420 Coulomb potential : -839.2220847 Madelung : -716.8413718 xc potential : -64.10311118 exchange : -45.62320639 correlation : -2.945850245 total : -592.8332287 Density of states at Fermi energy : 0.7073764931E-11 RMS change in effective potential (target) : 0.3337946505E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 12 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.210312567 muffin-tins species 1 atom 1 : 10.58192667 species 1 atom 2 : 10.58192667 species 2 atom 1 : 6.312917045 species 2 atom 2 : 6.312917045 total in muffin-tins : 33.78968743 total : 40.00000000 Energies : Fermi : 0.2122304170 sum of eigenvalues : -311.1366528 electronic kinetic : 592.1883355 Coulomb potential : -839.2218727 Madelung : -716.8412943 xc potential : -64.10311561 exchange : -45.62320929 correlation : -2.945850756 total : -592.8329552 Density of states at Fermi energy : 0.7073764987E-11 RMS change in effective potential (target) : 0.1818856309E-04 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 13 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.210369449 muffin-tins species 1 atom 1 : 10.58193478 species 1 atom 2 : 10.58193478 species 2 atom 1 : 6.312880495 species 2 atom 2 : 6.312880495 total in muffin-tins : 33.78963055 total : 40.00000000 Energies : Fermi : 0.2122361525 sum of eigenvalues : -311.1364616 electronic kinetic : 592.1884349 Coulomb potential : -839.2218224 Madelung : -716.8411293 xc potential : -64.10307406 exchange : -45.62317916 correlation : -2.945849459 total : -592.8326343 Density of states at Fermi energy : 0.7073764952E-11 RMS change in effective potential (target) : 0.2744878891E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 14 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.210329787 muffin-tins species 1 atom 1 : 10.58192902 species 1 atom 2 : 10.58192902 species 2 atom 1 : 6.312906087 species 2 atom 2 : 6.312906087 total in muffin-tins : 33.78967021 total : 40.00000000 Energies : Fermi : 0.2122322790 sum of eigenvalues : -311.1365116 electronic kinetic : 592.1884048 Coulomb potential : -839.2218143 Madelung : -716.8412308 xc potential : -64.10310204 exchange : -45.62319942 correlation : -2.945850373 total : -592.8327830 Density of states at Fermi energy : 0.7073764993E-11 RMS change in effective potential (target) : 0.1941688199E-05 ( 0.1000000000E-05) +--------------------------+ | Iteration number : 15 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.210341987 muffin-tins species 1 atom 1 : 10.58193075 species 1 atom 2 : 10.58193075 species 2 atom 1 : 6.312898261 species 2 atom 2 : 6.312898261 total in muffin-tins : 33.78965801 total : 40.00000000 Energies : Fermi : 0.2122334792 sum of eigenvalues : -311.1364814 electronic kinetic : 592.1884074 Coulomb potential : -839.2217980 Madelung : -716.8411761 xc potential : -64.10309082 exchange : -45.62319126 correlation : -2.945850059 total : -592.8327090 Density of states at Fermi energy : 0.7073764947E-11 RMS change in effective potential (target) : 0.3265683836E-06 ( 0.1000000000E-05) Potential convergence target achieved +--------------------------+ | Iteration number : 16 | +--------------------------+ Charges : core : 12.00000000 valence : 28.00000000 interstitial : 6.210340176 muffin-tins species 1 atom 1 : 10.58193053 species 1 atom 2 : 10.58193053 species 2 atom 1 : 6.312899385 species 2 atom 2 : 6.312899385 total in muffin-tins : 33.78965982 total : 40.00000000 Energies : Fermi : 0.2122332990 sum of eigenvalues : -311.1364834 electronic kinetic : 592.1884074 Coulomb potential : -839.2217984 Madelung : -716.8411833 xc potential : -64.10309240 exchange : -45.62319241 correlation : -2.945850105 total : -592.8327176 Density of states at Fermi energy : 0.7073764968E-11 Forces : species 1 atom 1 : Hellmann-Feynman : 0.00000000 0.00000000 0.01195940 core correction : 0.00000000 0.00000000 -0.00612965 IBS : -0.00000000 -0.00000000 -0.00266441 total : -0.00000000 0.00000000 0.00316535 total magnitude : 0.00316535 species 1 atom 2 : Hellmann-Feynman : 0.00000000 0.00000000 0.01195940 core correction : -0.00000000 -0.00000000 -0.00612965 IBS : 0.00000000 -0.00000000 -0.00266441 total : 0.00000000 0.00000000 0.00316535 total magnitude : 0.00316535 species 2 atom 1 : Hellmann-Feynman : -0.00000000 0.00000000 0.00051026 core correction : 0.00000000 0.00000000 0.00003527 IBS : 0.00000000 -0.00000000 -0.00096336 total : -0.00000000 0.00000000 -0.00041784 total magnitude : 0.00041784 species 2 atom 2 : Hellmann-Feynman : 0.00000000 0.00000000 0.00051026 core correction : -0.00000000 0.00000000 0.00003527 IBS : 0.00000000 -0.00000000 -0.00096336 total : -0.00000000 0.00000000 -0.00041784 total magnitude : 0.00041784 +------------------------------+ | Self-consistent loop stopped | +------------------------------+ Timings (CPU seconds) : Hamiltonian and overlap matrix setup : 5411.47 first-variational secular equation : 9006.42 charge density calculation : 1787.36 potential calculation : 28.70 force calculation : 6958.03 total : -19757.71 +------------------------------------+ | EXCITING version 00.09.014 stopped | +------------------------------------+