******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale, Imperial College * ******************************************************************************** * Version = 1.4.43 * Last modified = 25th March 2003 * ******************************************************************************** * single - perform a single point run * ******************************************************************************** * DLV generated input file for Model_3 * ******************************************************************************** Job Started at 16:30.38 17th January 2006 Number of CPUs = 1 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OMg Number of irreducible atoms/shells = 2 Total number atoms/shells = 2 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 0.000000 2.105970 2.105970 2.105970 0.000000 2.105970 2.105970 2.105970 0.000000 Cell parameters (Angstroms/Degrees): a = 2.9783 alpha = 60.0000 b = 2.9783 beta = 60.0000 c = 2.9783 gamma = 60.0000 Initial cell volume = 18.680416 Angs**3 Temperature of configuration = 0.000 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.500000 0.500000 0.500000 -2.000000 1.000000 2 Mg c 0.000000 0.000000 0.000000 2.000000 1.000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 -2.0000 0.730 0.000 1.360 Mg Core 12 24.31 2.0000 1.100 0.000 1.640 -------------------------------------------------------------------------------- Lattice summation method = Ewald Accuracy factor for lattice sums = 8.000 Time limit = Infinity General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Mg c Buckingham 0.130E+04 0.300 0.00 0.00 0.000 12.000 O c O c Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 6.72119980 eV Monopole - monopole (real) = -5.11592628 eV Monopole - monopole (recip)= -42.68059111 eV Monopole - monopole (total)= -47.79651739 eV -------------------------------------------------------------------------------- Total lattice energy = -41.07531759 eV -------------------------------------------------------------------------------- Total lattice energy = -3963.1403 kJ/(mole unit cells) -------------------------------------------------------------------------------- Peak dynamic memory used = 0.48 MB Timing analysis for Gulp : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0007 -------------------------------------------------------------------------------- Total CPU time 0.0044 -------------------------------------------------------------------------------- Job Finished at 16:30.38 17th January 2006