******************************************************************************** * 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 * ******************************************************************************** * gradient - perform gradient run * * conp - constant pressure calculation * ******************************************************************************** Job Started at 15:45.34 28th July 2019 Number of CPUs = 1 Host name = M-A0034725 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = PbO Number of irreducible atoms/shells = 2 Total number atoms/shells = 2 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.00 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 Pb c 0.0000 0.0000 0.0000 0.00000 1.000000 2 O c 0.8000 * 0.1000 * 0.0000 * 0.00000 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 -------------------------------------------------------------------------------- Pb Core 82 207.20 0.000000 1.540 0.000 2.300 O Core 8 16.00 0.000000 0.730 0.000 1.360 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Electrostatics method = Direct Coulomb Analytic derivatives to be used Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- O c Pb c ZBL ZBL b1 0.18175000 None 0.000 10.000 ZBL c1 3.1998000 None ZBL b2 0.50986000 None ZBL c2 0.94229000 None ZBL b3 0.28022000 None ZBL c3 0.40290000 None ZBL b4 0.28170000E-01None ZBL c4 0.20162000 None ZBL d 0.46850000 None Exponent n 0.23000000 None -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 236.30391545 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 236.30391545 eV -------------------------------------------------------------------------------- Total lattice energy = 22799.7156 kJ/mol -------------------------------------------------------------------------------- Final Cartesian derivatives : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) -------------------------------------------------------------------------------- 1 Pb c 0.000000 0.000000 0.000000 0.000000 2 O c -1061.741313 -132.717664 0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 1061.741313 132.717664 0.000000 0.000000 -------------------------------------------------------------------------------- Time to end of gradients = 0.0033 seconds Peak dynamic memory used = 1.75 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Total CPU time 0.0033 -------------------------------------------------------------------------------- Job Finished at 15:45.34 28th July 2019