******************************************************************************** * 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 * ******************************************************************************** * fit - perform fitting run * * optimise - perform optimisation run after fitting * * conp - constant pressure calculation * * simultaneous - relax shell positions and radii during fitting * * compare - compare initial and final structures * ******************************************************************************** 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 = La2O3 Number of irreducible atoms/shells = 6 Total number atoms/shells = 10 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Ditrigonal Scalenohedral Space group (centrosymmetric) : P -3 M 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 3.938000 0.000000 0.000000 -1.969000 3.410408 0.000000 0.000000 0.000000 6.128000 Cell parameters (Angstroms/Degrees): a = 3.9380 alpha = 90.0000 b = 3.9380 beta = 90.0000 c = 6.1280 gamma = 120.0000 Initial cell volume = 82.300185 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 La c 0.333333 0.666667 0.245000 * 9.00000 1.000000 2 O c 0.000000 0.000000 0.000000 0.50000 1.000000 3 O c 0.333333 0.666667 0.645000 * 0.50000 1.000000 4 La s 0.333333 0.666667 0.245000 * -6.00000 1.000000 5 O s 0.000000 0.000000 0.000000 -2.50000 1.000000 6 O s 0.333333 0.666667 0.645000 * -2.50000 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- La Core 57 138.91 9.000000 1.870 0.000 2.790 La Shell 57 0.00 -6.000000 1.870 0.000 2.790 O Core 8 16.00 0.500000 0.730 0.000 1.360 O Shell 8 0.00 -2.500000 0.730 0.000 1.360 -------------------------------------------------------------------------------- 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 Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- O s La s Buckingham Buckingham A 5700.5200 eV 0.000 24.000 Buckingham rho 0.29885000 Ang Buckingham C 38.936500 eV*Ang^6 -------------------------------------------------------------------------------- O s O s Buckingham Buckingham A 576.94000 eV 0.000 20.000 Buckingham rho 0.33536000 Ang Buckingham C 0.0000000 eV*Ang^6 -------------------------------------------------------------------------------- La s La s Buckingham Buckingham A 85791.740 eV 0.000 20.000 Buckingham rho 0.22030000 Ang Buckingham C 6.8630000 eV*Ang^6 -------------------------------------------------------------------------------- La c La s Spring (c-s) Spring k 2 460.00000 eV*Ang^-2 0.000 1.000 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- O c O s Spring (c-s) Spring k 2 27.000000 eV*Ang^-2 0.000 1.000 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- Number of variables = 3 Number of observables = 6 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Derivative 0.000000 1.0000 1 z 1 2 Derivative 0.000000 1.0000 3 z 1 3 Derivative 0.000000 1.0000 4 z 1 4 Derivative 0.000000 1.0000 6 z 1 5 Derivative 0.000000 1.0000 a 1 6 Derivative 0.000000 1.0000 c 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 0.298850 Buckingham rho 2 0.245000 Shell position 1 4 z 3 0.645000 Shell position 1 6 z -------------------------------------------------------------------------------- Symmetry constraints used for fitting Simultaneous optimisation will be performed during fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Start of fitting : Cycle: 0 Sum sqs: 186796.127186 Gnorm: 0.144920E+08 CPU: 0.010 ** Hessian calculated ** Cycle: 1 Sum sqs: 4958.253809 Gnorm: 319610.790683 CPU: 0.021 Cycle: 2 Sum sqs: 3223.565446 Gnorm: 266475.481528 CPU: 0.032 Cycle: 3 Sum sqs: 1654.429554 Gnorm: 845106.273875 CPU: 0.041 Cycle: 4 Sum sqs: 170.483942 Gnorm: 186065.454065 CPU: 0.050 Cycle: 5 Sum sqs: 45.662849 Gnorm: 10334.719580 CPU: 0.058 Cycle: 6 Sum sqs: 44.967418 Gnorm: 373.163724 CPU: 0.067 Cycle: 7 Sum sqs: 44.966750 Gnorm: 12.398991 CPU: 0.076 Cycle: 8 Sum sqs: 44.966749 Gnorm: 1.284506 CPU: 0.086 **** Fit completed successfully **** Final sum of squares = 44.966749 Final gradient norm = 1.284506 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 0.298850 0.300021 Buckingham rho 2 0.245000 0.237567 Shell position 1 4 z 3 0.645000 0.643176 Shell position 1 6 z -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 -0.045834 Buckingham rho 2 -1.109716 Shell position 1 4 z 3 0.645279 Shell position 1 6 z -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Derivative 0.00000 -2.02941 4.11849 2 Derivative 0.00000 4.46291 19.91758 3 Derivative 0.00000 -1.60180 2.56577 4 Derivative 0.00000 3.95076 15.60853 5 Derivative 0.00000 -1.10398 1.21878 6 Derivative 0.00000 1.24000 1.53760 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Derivative 0.00000 -314.30330 -2.02941 2 Derivative 0.00000 9.06711 4.46291 3 Derivative 0.00000 294.80331 -1.60180 4 Derivative 0.00000 -40.78013 3.95076 5 Derivative 0.00000 -0.94380 -1.10398 6 Derivative 0.00000 -1.81485 1.24000 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real and reciprocal space General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- O s La s Buckingham Buckingham A 5700.5200 eV 0.000 24.000 Buckingham rho 0.30002099 Ang Buckingham C 38.936500 eV*Ang^6 -------------------------------------------------------------------------------- O s O s Buckingham Buckingham A 576.94000 eV 0.000 20.000 Buckingham rho 0.33536000 Ang Buckingham C 0.0000000 eV*Ang^6 -------------------------------------------------------------------------------- La s La s Buckingham Buckingham A 85791.740 eV 0.000 20.000 Buckingham rho 0.22030000 Ang Buckingham C 6.8630000 eV*Ang^6 -------------------------------------------------------------------------------- La c La s Spring (c-s) Spring k 2 460.00000 eV*Ang^-2 0.000 1.000 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- O c O s Spring (c-s) Spring k 2 27.000000 eV*Ang^-2 0.000 1.000 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- Total time to end of fitting = 0.0868 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 20.78146684 eV Monopole - monopole (real) = 855.30153101 eV Monopole - monopole (recip)= -1003.52073940 eV Monopole - monopole (total)= -148.21920840 eV Dispersion (real+recip) = -2.44102899 eV -------------------------------------------------------------------------------- Total lattice energy = -129.87877054 eV -------------------------------------------------------------------------------- Total lattice energy = -12531.3160 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 6 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry constrained optimisation Symmetry used for second derivatives Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Lower half triangular hessian to be used Start of bulk optimisation : Cycle: 0 Energy: -129.878771 Gnorm: 1.117621 CPU: 0.090 ** Hessian calculated ** Cycle: 1 Energy: -129.934853 Gnorm: 0.822432 CPU: 0.092 Cycle: 2 Energy: -129.935756 Gnorm: 0.162250 CPU: 0.094 Cycle: 3 Energy: -129.935818 Gnorm: 0.007761 CPU: 0.097 **** Optimisation achieved **** Final energy = -129.93581786 eV Final Gnorm = 0.00023432 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 21.35004978 eV Monopole - monopole (real) = 855.15624807 eV Monopole - monopole (recip)= -1003.98838478 eV Monopole - monopole (total)= -148.83213672 eV Dispersion (real+recip) = -2.45373092 eV -------------------------------------------------------------------------------- Total lattice energy = -129.93581786 eV -------------------------------------------------------------------------------- Total lattice energy = -12536.8202 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 La c 0.333333 0.666667 0.248457 0.000000 2 O c 0.000000 0.000000 0.000000 0.000000 3 O c 0.333333 0.666667 0.634382 0.000000 4 La s 0.333333 0.666667 0.239702 0.000000 5 O s 0.000000 0.000000 0.000000 0.000000 6 O s 0.333333 0.666667 0.633084 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 3.948687 0.000000 0.000000 -1.974344 3.419663 0.000000 0.000000 0.000000 6.086674 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 3.948687 Angstrom dE/de1(xx) -0.000496 eV/strain b 3.948687 Angstrom dE/de2(yy) 0.000000 eV/strain c 6.086674 Angstrom dE/de3(zz) 0.000012 eV/strain alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 82.189454 Angs**3 Density of cell = 6.582906 g/cm**3 Non-primitive cell volume = 82.189454 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 La c 0.000000 0.000000 0.000546 0.000000 2 O c 0.000000 0.000000 0.000000 0.000000 3 O c 0.000000 0.000000 -0.001044 0.000000 4 La s 0.000000 0.000000 0.000168 0.000000 5 O s 0.000000 0.000000 0.000000 0.000000 6 O s 0.000000 0.000000 -0.000561 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.001044 0.000000 -------------------------------------------------------------------------------- Comparison of initial and final structures : -------------------------------------------------------------------------------- Parameter Initial value Final value Difference Units Percent -------------------------------------------------------------------------------- Volume 82.300185 82.189454 -0.110731 Angs**3 -0.13 a 3.938000 3.948687 0.010687 Angstroms 0.27 b 3.938000 3.948687 0.010687 Angstroms 0.27 c 6.128000 6.086674 -0.041326 Angstroms -0.67 alpha 90.000000 90.000000 0.000000 Degrees 0.00 beta 90.000000 90.000000 0.000000 Degrees 0.00 gamma 120.000000 120.000000 0.000000 Degrees 0.00 1 x 0.333333 0.333333 0.000000 Fractional 0.00 1 y 0.666667 0.666667 0.000000 Fractional 0.00 1 z 0.245000 0.248457 0.003457 Fractional 1.41 2 x 0.000000 0.000000 0.000000 Fractional 0.00 2 y 0.000000 0.000000 0.000000 Fractional 0.00 2 z 0.000000 0.000000 0.000000 Fractional 0.00 3 x 0.333333 0.333333 0.000000 Fractional 0.00 3 y 0.666667 0.666667 0.000000 Fractional 0.00 3 z 0.645000 0.634382 0.010618 Fractional 1.65 4 x 0.333333 0.333333 0.000000 Fractional 0.00 4 y 0.666667 0.666667 0.000000 Fractional 0.00 4 z 0.237567 0.239702 0.002135 Fractional 0.90 5 x 0.000000 0.000000 0.000000 Fractional 0.00 5 y 0.000000 0.000000 0.000000 Fractional 0.00 5 z 0.000000 0.000000 0.000000 Fractional 0.00 6 x 0.333333 0.333333 0.000000 Fractional 0.00 6 y 0.666667 0.666667 0.000000 Fractional 0.00 6 z 0.643176 0.633084 0.010092 Fractional 1.57 -------------------------------------------------------------------------------- Time to end of optimisation = 0.1003 seconds Peak dynamic memory used = 1.81 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0004 Calculation of reciprocal space energy using symmetry 0.0194 Calculation of real space energy using symmetry 0.0687 Sum of squares for fitting 0.0053 Symmetry generation of equivalent positions 0.0034 Global summation overhead 0.0003 -------------------------------------------------------------------------------- Total CPU time 0.1004 -------------------------------------------------------------------------------- Dump file written as example4.grs Job Finished at 15:23.26 28th July 2019