******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * School of Molecular and Life Sciences * * Curtin University, Western Australia * ******************************************************************************** * Version = 5.2.0 * Last modified = 28th July 2019 * ******************************************************************************** * single - perform a single point run * * potential - calculate electrostatic site potentials * * efg - calculate electrostatic electric field gradient * * eem - electronegativity equalisation method (new parameters) * * bond - calculate bond lengths * ******************************************************************************** Job Started at 15:23.26 28th July 2019 Number of CPUs = 1 Host name = M-A0034725 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 2 Total number atoms/shells = 9 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914850 0.000000 0.000000 -2.457425 4.256385 0.000000 0.000000 0.000000 5.406290 Cell parameters (Angstroms/Degrees): a = 4.9148 alpha = 90.0000 b = 4.9148 beta = 90.0000 c = 5.4063 gamma = 120.0000 Initial cell volume = 113.096849 Angs**3 Temperature of configuration = 0.00 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 Si c 0.468200 0.000000 0.333333 0.00000 1.000000 2 O c 0.413100 0.266100 0.213100 0.00000 1.000000 -------------------------------------------------------------------------------- Bond calculation : -------------------------------------------------------------------------------- Asymmetric unit site Full lattice sites No. Distance Bond Type (Angs) -------------------------------------------------------------------------------- No bonds found for any atoms in the system -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 0.000000 1.200 0.000 2.100 O Core 8 16.00 0.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Charge equilibration parameters for EEM: -------------------------------------------------------------------------------- Element Chi Mu Q0 E0 Qmin Qmax (eV) (eV) (au) (eV) (au) (au) -------------------------------------------------------------------------------- O 8.50000 11.08287 0.0000 0.000 - - Si 1.33182 6.49259 0.0000 0.000 - - -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Analytic derivatives to be used Time limit = Infinity ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Final charges from EEM : -------------------------------------------------------------------------------- Atom no. Atomic No. Charge -------------------------------------------------------------------------------- 1 14 1.6807092 2 8 -0.8403546 -------------------------------------------------------------------------------- Electronegativity = 2.825771 eV Self energy = 65.837660 eV -------------------------------------------------------------------------------- Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV Monopole - monopole (real) = -38.69513225 eV Monopole - monopole (recip)= -45.21396612 eV Monopole - monopole (total)= -83.90909838 eV Self energy (EEM/QEq/SM) = 65.83765957 eV -------------------------------------------------------------------------------- Total lattice energy = -18.07143880 eV -------------------------------------------------------------------------------- Total lattice energy = -1743.6176 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final charges from EEM : -------------------------------------------------------------------------------- Atom no. Atomic No. Charge -------------------------------------------------------------------------------- 1 14 1.6807092 2 8 -0.8403546 -------------------------------------------------------------------------------- Electronegativity = 2.825771 eV Self energy = 65.837660 eV -------------------------------------------------------------------------------- Electrostatic potential at atomic positions : ------------------------------------------------------------------------------- Site Atomic Potential Derivatives (V/Angs) No. Label (V) x y z ------------------------------------------------------------------------------- 1 Si c -20.330360 0.266330 -0.000001 0.000005 2 O c 12.952852 3.462283 0.098905 -1.669205 ------------------------------------------------------------------------------- Electric Field Gradients at atomic positions : ------------------------------------------------------------------------------- Site no. EFGs (V/Angs**2) xx xy yy xz yz zz ------------------------------------------------------------------------------- 1 -1.0653 0.0000 0.9093 0.0000 0.2285 0.1560 2 -4.8286 -6.9616 4.7773 4.0760 -11.6484 0.0513 ------------------------------------------------------------------------------- EFG Tensor properties : ------------------------------------------------------------------------------- Site no. Diagonalised EFGs (V/Angs**2) eVzz/h Asymmetry xx yy zz (MHz/barn) Parameter ------------------------------------------------------------------------------- 1 0.0921 0.9732 -1.0653 2.5759 0.8272 2 -7.1262 -10.0658 17.1920 41.5697 0.1710 ------------------------------------------------------------------------------- Total time to end of lattice properties = 0.0060 s Peak dynamic memory used = 1.78 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0002 Calculation of real space energy using symmetry 0.0001 Electronegativity equalisation 0.0004 Symmetry generation of equivalent positions 0.0002 -------------------------------------------------------------------------------- Total CPU time 0.0060 -------------------------------------------------------------------------------- Job Finished at 15:23.26 28th July 2019