******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * School of Molecular and Life Sciences * * Curtin University, Western Australia * ******************************************************************************** * Version = 6.1.2 * Last modified = 3rd November 2022 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * gfnff - use the GFNFF of Spicher and Grimme * * gwolf - apply a Wolf sum to the topological charges in GFNFF * * nomodcoord - do not mod input coordinates * ******************************************************************************** Job Started at 12:03.54 16th June 2023 Number of CPUs = 1 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si8O16 Number of irreducible atoms/shells = 24 Total number atoms/shells = 24 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 9.873000 0.000000 0.000000 0.000000 5.254000 0.000000 0.000000 0.000000 8.770000 Cell parameters (Angstroms/Degrees): a = 9.8730 alpha = 90.0000 b = 5.2540 beta = 90.0000 c = 8.7700 gamma = 90.0000 Initial cell volume = 454.923947 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 0.342800 0.250000 0.400700 0.00000 1.000000 2 Si c 0.842800 * 0.750000 * 0.900700 * 0.00000 1.000000 3 Si c 0.657200 * 0.250000 * 0.400700 * 0.00000 1.000000 4 Si c 0.157200 * 0.750000 * 0.900700 * 0.00000 1.000000 5 Si c 0.657200 * 0.750000 * 0.599300 * 0.00000 1.000000 6 Si c 0.157200 * 0.250000 * 0.099300 * 0.00000 1.000000 7 Si c 0.342800 * 0.750000 * 0.599300 * 0.00000 1.000000 8 Si c 0.842800 * 0.250000 * 0.099300 * 0.00000 1.000000 9 O c 0.500000 * 0.250000 * 0.352300 * 0.00000 1.000000 10 O c 0.000000 * 0.750000 * 0.852300 * 0.00000 1.000000 11 O c 0.500000 * 0.750000 * 0.647700 * 0.00000 1.000000 12 O c 0.000000 * 0.250000 * 0.147700 * 0.00000 1.000000 13 O c 0.310000 * 0.000000 * 0.500000 * 0.00000 1.000000 14 O c 0.810000 * 0.500000 * 0.000000 * 0.00000 1.000000 15 O c 0.690000 * 0.000000 * 0.500000 * 0.00000 1.000000 16 O c 0.190000 * 0.500000 * 0.000000 * 0.00000 1.000000 17 O c 0.310000 * 0.500000 * 0.500000 * 0.00000 1.000000 18 O c 0.810000 * 0.000000 * 0.000000 * 0.00000 1.000000 19 O c 0.690000 * 0.500000 * 0.500000 * 0.00000 1.000000 20 O c 0.190000 * 0.000000 * 0.000000 * 0.00000 1.000000 21 O c 0.250000 * 0.250000 * 0.250000 * 0.00000 1.000000 22 O c 0.750000 * 0.750000 * 0.750000 * 0.00000 1.000000 23 O c 0.750000 * 0.250000 * 0.250000 * 0.00000 1.000000 24 O c 0.250000 * 0.750000 * 0.750000 * 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 -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- 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 pGFNFF forcefield to be used pGFNFF parameter charges will use new PBC-consistent topology pGFNFF maximum number of shells for topology - loop 0 = 2 pGFNFF maximum number of shells for topology - loop > 0 = 4 pGFNFF fragments to be set based on original neighbour list pGFNFF topological large distance = 10**12 pGFNFF topological distances scaled by = 1.17500 pGFNFF topological distance cutoff = 12.00000 a.u. pGFNFF topological charges to be computed with a Wolf sum with eta = 0.20000 pGFNFF minimum allowed charge in topology set = -2.0000 pGFNFF dispersion-coordination number tolerance = 10.0000 pGFNFF high coordination numbers will NOT be trapped pGFNFF pi biradicals modified based on charge of atoms pGFNFF accuracy = 0.100000 pGFNFF accuracy_disp = 0.100000 pGFNFF accuracy_rep = 0.100000 pGFNFF accuracy_cn = 0.100000 pGFNFF accuracy_hb1 = 0.100000 pGFNFF accuracy_hb2 = 0.100000 pGFNFF taper = 0.950000 pGFNFF temperature 1 = 4000.000000 K pGFNFF temperature 2 = 300.000000 K pGFNFF kspace = 0.040000 1/Ang pGFNFF ATM dispersion = damped ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV GFNFF force field = 0.19028585 eV Monopole - monopole (real) = -66.19133398 eV Monopole - monopole (recip)= -38.53415888 eV Monopole - monopole (total)= -104.72549286 eV GFNFF Coulomb correction = 1.03937771 eV -------------------------------------------------------------------------------- Total lattice energy = -103.49582930 eV -------------------------------------------------------------------------------- Total lattice energy = -9985.7654 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 75 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 not applied to optimisation 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: -103.495829 Gnorm: 0.185157 CPU: 0.117 ** Hessian calculated ** Cycle: 1 Energy: -103.637559 Gnorm: 0.005422 CPU: 0.149 ** Hessian calculated ** Cycle: 2 Energy: -103.637660 Gnorm: 0.006254 CPU: 0.259 Cycle: 3 Energy: -103.637851 Gnorm: 0.005559 CPU: 0.289 Cycle: 4 Energy: -103.638016 Gnorm: 0.011741 CPU: 0.320 Cycle: 5 Energy: -103.638432 Gnorm: 0.011561 CPU: 0.355 Cycle: 6 Energy: -103.639533 Gnorm: 0.011581 CPU: 0.389 Cycle: 7 Energy: -103.640729 Gnorm: 0.015439 CPU: 0.424 Cycle: 8 Energy: -103.641644 Gnorm: 0.019116 CPU: 0.453 Cycle: 9 Energy: -103.643232 Gnorm: 0.025868 CPU: 0.497 Cycle: 10 Energy: -103.646469 Gnorm: 0.037979 CPU: 0.537 Cycle: 11 Energy: -103.652454 Gnorm: 0.060026 CPU: 0.568 ** Hessian calculated ** Cycle: 12 Energy: -103.660684 Gnorm: 0.071727 CPU: 0.678 Cycle: 13 Energy: -103.666929 Gnorm: 0.054160 CPU: 0.713 Cycle: 14 Energy: -103.676706 Gnorm: 0.072033 CPU: 0.742 Cycle: 15 Energy: -103.688890 Gnorm: 0.073699 CPU: 0.773 Cycle: 16 Energy: -103.704766 Gnorm: 0.107953 CPU: 0.802 Cycle: 17 Energy: -103.734357 Gnorm: 0.090796 CPU: 0.854 Cycle: 18 Energy: -103.734442 Gnorm: 0.090743 CPU: 0.906 Cycle: 19 Energy: -103.651427 Gnorm: 0.234119 CPU: 0.978 ** Hessian calculated ** Cycle: 20 Energy: -103.688694 Gnorm: 0.054880 CPU: 1.089 ** Hessian calculated ** Cycle: 21 Energy: -103.695648 Gnorm: 0.049304 CPU: 1.205 Cycle: 22 Energy: -103.699901 Gnorm: 0.058157 CPU: 1.235 Cycle: 23 Energy: -103.708818 Gnorm: 0.065301 CPU: 1.270 Cycle: 24 Energy: -103.724553 Gnorm: 0.099331 CPU: 1.302 Cycle: 25 Energy: -103.746994 Gnorm: 0.097511 CPU: 1.334 Cycle: 26 Energy: -103.747261 Gnorm: 0.097539 CPU: 1.384 Cycle: 27 Energy: -103.748713 Gnorm: 0.103501 CPU: 1.441 Cycle: 28 Energy: -103.780504 Gnorm: 0.155138 CPU: 1.476 Cycle: 29 Energy: -103.826049 Gnorm: 0.190864 CPU: 1.502 Cycle: 30 Energy: -103.906523 Gnorm: 0.193449 CPU: 1.539 ** Hessian calculated ** Cycle: 31 Energy: -104.042115 Gnorm: 0.153293 CPU: 1.666 Cycle: 32 Energy: -104.068798 Gnorm: 0.159409 CPU: 1.697 ** Hessian calculated ** Cycle: 33 Energy: -104.212351 Gnorm: 0.129834 CPU: 1.826 Cycle: 34 Energy: -104.250536 Gnorm: 0.084255 CPU: 1.851 Cycle: 35 Energy: -104.276236 Gnorm: 0.097479 CPU: 1.886 Cycle: 36 Energy: -104.292731 Gnorm: 0.105623 CPU: 1.921 Cycle: 37 Energy: -104.302684 Gnorm: 0.088885 CPU: 1.952 Cycle: 38 Energy: -104.310470 Gnorm: 0.060443 CPU: 1.982 Cycle: 39 Energy: -104.316879 Gnorm: 0.054884 CPU: 2.018 Cycle: 40 Energy: -104.319127 Gnorm: 0.042316 CPU: 2.047 ** Hessian calculated ** Cycle: 41 Energy: -104.322014 Gnorm: 0.019601 CPU: 2.202 Cycle: 42 Energy: -104.322845 Gnorm: 0.017183 CPU: 2.231 Cycle: 43 Energy: -104.323582 Gnorm: 0.015339 CPU: 2.270 Cycle: 44 Energy: -104.324436 Gnorm: 0.015694 CPU: 2.307 Cycle: 45 Energy: -104.325252 Gnorm: 0.016848 CPU: 2.344 Cycle: 46 Energy: -104.326328 Gnorm: 0.022292 CPU: 2.381 Cycle: 47 Energy: -104.327627 Gnorm: 0.023838 CPU: 2.421 Cycle: 48 Energy: -104.329578 Gnorm: 0.025472 CPU: 2.457 Cycle: 49 Energy: -104.332275 Gnorm: 0.036511 CPU: 2.501 Cycle: 50 Energy: -104.336573 Gnorm: 0.032723 CPU: 2.537 ** Hessian calculated ** Cycle: 51 Energy: -104.351352 Gnorm: 0.122518 CPU: 2.700 Cycle: 52 Energy: -104.355634 Gnorm: 0.050961 CPU: 2.750 Cycle: 53 Energy: -104.356272 Gnorm: 0.054657 CPU: 2.783 Cycle: 54 Energy: -104.360060 Gnorm: 0.046796 CPU: 2.826 Cycle: 55 Energy: -104.361575 Gnorm: 0.047980 CPU: 2.869 Cycle: 56 Energy: -104.361944 Gnorm: 0.035125 CPU: 2.912 Cycle: 57 Energy: -104.362282 Gnorm: 0.042819 CPU: 2.956 Cycle: 58 Energy: -104.363014 Gnorm: 0.053776 CPU: 2.993 Cycle: 59 Energy: -104.365338 Gnorm: 0.092727 CPU: 3.031 Cycle: 60 Energy: -104.366623 Gnorm: 0.072649 CPU: 3.059 ** Hessian calculated ** Cycle: 61 Energy: -104.369506 Gnorm: 0.071619 CPU: 3.218 ** Hessian calculated ** Cycle: 62 Energy: -104.371015 Gnorm: 0.065771 CPU: 3.405 ** Hessian calculated ** Cycle: 63 Energy: -104.380704 Gnorm: 0.075321 CPU: 3.564 ** Hessian calculated ** Cycle: 64 Energy: -104.381409 Gnorm: 0.130939 CPU: 3.713 Cycle: 65 Energy: -104.381498 Gnorm: 0.058512 CPU: 3.749 Cycle: 66 Energy: -104.381564 Gnorm: 0.038509 CPU: 3.792 Cycle: 67 Energy: -104.381597 Gnorm: 0.011278 CPU: 3.823 Cycle: 68 Energy: -104.381633 Gnorm: 0.014565 CPU: 3.861 Cycle: 69 Energy: -104.381676 Gnorm: 0.006413 CPU: 3.897 Cycle: 70 Energy: -104.381718 Gnorm: 0.007659 CPU: 3.927 Cycle: 71 Energy: -104.381779 Gnorm: 0.007817 CPU: 3.969 Cycle: 72 Energy: -104.381840 Gnorm: 0.008504 CPU: 4.010 Cycle: 73 Energy: -104.381925 Gnorm: 0.011563 CPU: 4.046 ** Hessian calculated ** Cycle: 74 Energy: -104.381977 Gnorm: 0.007857 CPU: 4.205 Cycle: 75 Energy: -104.382027 Gnorm: 0.021970 CPU: 4.234 Cycle: 76 Energy: -104.382067 Gnorm: 0.012124 CPU: 4.266 Cycle: 77 Energy: -104.382119 Gnorm: 0.010749 CPU: 4.306 Cycle: 78 Energy: -104.382213 Gnorm: 0.009790 CPU: 4.346 Cycle: 79 Energy: -104.382335 Gnorm: 0.010185 CPU: 4.382 Cycle: 80 Energy: -104.382458 Gnorm: 0.009541 CPU: 4.412 Cycle: 81 Energy: -104.382744 Gnorm: 0.015446 CPU: 4.449 Cycle: 82 Energy: -104.383485 Gnorm: 0.023484 CPU: 4.491 Cycle: 83 Energy: -104.384720 Gnorm: 0.028914 CPU: 4.527 ** Hessian calculated ** Cycle: 84 Energy: -104.386341 Gnorm: 0.019009 CPU: 4.684 Cycle: 85 Energy: -104.387283 Gnorm: 0.019064 CPU: 4.722 Cycle: 86 Energy: -104.388229 Gnorm: 0.015474 CPU: 4.765 Cycle: 87 Energy: -104.389061 Gnorm: 0.020934 CPU: 4.803 Cycle: 88 Energy: -104.390125 Gnorm: 0.024477 CPU: 4.841 Cycle: 89 Energy: -104.390650 Gnorm: 0.024345 CPU: 4.872 Cycle: 90 Energy: -104.391784 Gnorm: 0.026217 CPU: 4.909 Cycle: 91 Energy: -104.392860 Gnorm: 0.021895 CPU: 4.945 Cycle: 92 Energy: -104.393961 Gnorm: 0.017977 CPU: 4.988 Cycle: 93 Energy: -104.394429 Gnorm: 0.104099 CPU: 5.044 ** Hessian calculated ** Cycle: 94 Energy: -104.394785 Gnorm: 0.093037 CPU: 5.208 Cycle: 95 Energy: -104.395432 Gnorm: 0.029505 CPU: 5.248 Cycle: 96 Energy: -104.396350 Gnorm: 0.025066 CPU: 5.280 Cycle: 97 Energy: -104.397283 Gnorm: 0.045558 CPU: 5.319 Cycle: 98 Energy: -104.398681 Gnorm: 0.037016 CPU: 5.357 Cycle: 99 Energy: -104.400349 Gnorm: 0.295479 CPU: 5.394 Cycle: 100 Energy: -104.400949 Gnorm: 0.601369 CPU: 5.432 Cycle: 101 Energy: -104.402270 Gnorm: 0.223537 CPU: 5.468 Cycle: 102 Energy: -104.403577 Gnorm: 0.068349 CPU: 5.512 Cycle: 103 Energy: -104.404691 Gnorm: 0.027070 CPU: 5.555 ** Hessian calculated ** Cycle: 104 Energy: -104.430336 Gnorm: 0.915362 CPU: 5.731 ** Hessian calculated ** Cycle: 105 Energy: -104.431553 Gnorm: 0.310395 CPU: 5.892 Cycle: 106 Energy: -104.432942 Gnorm: 0.049925 CPU: 5.929 Cycle: 107 Energy: -104.433740 Gnorm: 0.046291 CPU: 5.966 Cycle: 108 Energy: -104.434671 Gnorm: 0.055194 CPU: 6.006 Cycle: 109 Energy: -104.435674 Gnorm: 0.036534 CPU: 6.045 Cycle: 110 Energy: -104.436196 Gnorm: 0.018063 CPU: 6.075 Cycle: 111 Energy: -104.436526 Gnorm: 0.025352 CPU: 6.106 Cycle: 112 Energy: -104.436965 Gnorm: 0.022909 CPU: 6.144 Cycle: 113 Energy: -104.437476 Gnorm: 0.022770 CPU: 6.173 Cycle: 114 Energy: -104.438507 Gnorm: 0.022624 CPU: 6.210 ** Hessian calculated ** Cycle: 115 Energy: -104.444672 Gnorm: 0.017879 CPU: 6.399 Cycle: 116 Energy: -104.449102 Gnorm: 0.014245 CPU: 6.442 ** Hessian calculated ** Cycle: 117 Energy: -104.454371 Gnorm: 0.010612 CPU: 6.608 Cycle: 118 Energy: -104.455588 Gnorm: 0.008652 CPU: 6.638 Cycle: 119 Energy: -104.456057 Gnorm: 0.005293 CPU: 6.673 Cycle: 120 Energy: -104.456104 Gnorm: 0.002357 CPU: 6.709 Cycle: 121 Energy: -104.456156 Gnorm: 0.003135 CPU: 6.747 Cycle: 122 Energy: -104.456162 Gnorm: 0.001938 CPU: 6.783 Cycle: 123 Energy: -104.456167 Gnorm: 0.001949 CPU: 6.813 **** Optimisation achieved **** Final energy = -104.45616892 eV Final Gnorm = 0.00019734 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV GFNFF force field = -14.36047127 eV Monopole - monopole (real) = -52.47521966 eV Monopole - monopole (recip)= -38.41963906 eV Monopole - monopole (total)= -90.89485873 eV GFNFF Coulomb correction = 0.79916108 eV -------------------------------------------------------------------------------- Total lattice energy = -104.45616892 eV -------------------------------------------------------------------------------- Total lattice energy = -10078.4235 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.342800 0.250000 0.400700 0.000000 2 Si c 0.858432 0.794541 0.923718 0.000000 3 Si c 0.805141 0.142798 0.400702 0.000000 4 Si c 0.288068 0.753939 0.925014 0.000000 5 Si c 0.805150 0.642796 0.568980 0.000000 6 Si c 0.288069 0.253939 0.044678 0.000000 7 Si c 0.342799 0.750000 0.568996 0.000000 8 Si c 0.858421 0.294543 0.045953 0.000000 9 O c 0.574019 0.197150 0.399026 0.000000 10 O c 0.072884 0.773748 0.993520 0.000000 11 O c 0.574022 0.697159 0.570684 0.000000 12 O c 0.072881 0.273748 -0.023825 0.000000 13 O c 0.272406 -0.019124 0.445177 0.000000 14 O c 0.755623 0.591267 0.021113 0.000000 15 O c 0.873797 -0.160183 0.443170 0.000000 16 O c 0.390237 0.455506 -0.055195 0.000000 17 O c 0.272406 0.480878 0.524515 0.000000 18 O c 0.755629 0.091266 -0.051457 0.000000 19 O c 0.873801 0.339818 0.526506 0.000000 20 O c 0.390238 -0.044492 0.024885 0.000000 21 O c 0.272045 0.342898 0.226698 0.000000 22 O c 0.879105 0.711362 0.740696 0.000000 23 O c 0.879061 0.211373 0.228978 0.000000 24 O c 0.272028 0.842896 0.742993 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 7.111993 0.665317 -0.005627 0.408688 5.287983 0.000392 0.006802 -0.001155 8.589729 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 7.143047 Angstrom dE/de1(xx) 0.001237 eV/strain b 5.303753 Angstrom dE/de2(yy) -0.000213 eV/strain c 8.589732 Angstrom dE/de3(zz) 0.001299 eV/strain alpha 89.999953 Degrees dE/de4(yz) -0.000035 eV/strain beta 90.000680 Degrees dE/de5(xz) -0.000201 eV/strain gamma 80.236231 Degrees dE/de6(xy) 0.000742 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 320.707992 Angs**3 Density of cell = 2.489077 g/cm**3 Non-primitive cell volume = 320.707992 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c 0.000000 0.000000 0.000000 0.000000 2 Si c -0.000658 0.000015 -0.000073 0.000000 3 Si c -0.001915 -0.000822 -0.000545 0.000000 4 Si c 0.000857 -0.001664 -0.001903 0.000000 5 Si c 0.001179 -0.001121 -0.001909 0.000000 6 Si c -0.000604 -0.001921 0.003122 0.000000 7 Si c -0.002011 0.000585 -0.003240 0.000000 8 Si c 0.000286 -0.000249 0.001193 0.000000 9 O c 0.001931 0.000445 -0.000931 0.000000 10 O c 0.001007 0.000544 -0.000728 0.000000 11 O c 0.000646 -0.000463 0.001692 0.000000 12 O c 0.000519 0.000194 0.000557 0.000000 13 O c -0.001451 -0.001350 -0.002536 0.000000 14 O c -0.000160 -0.000107 -0.000432 0.000000 15 O c 0.000813 0.000739 -0.001445 0.000000 16 O c -0.000191 0.002340 0.000212 0.000000 17 O c -0.001740 -0.001086 0.002520 0.000000 18 O c 0.000101 -0.000363 -0.000066 0.000000 19 O c 0.000497 0.000706 0.001081 0.000000 20 O c -0.001213 0.002022 -0.000874 0.000000 21 O c 0.000631 0.000573 -0.007328 0.000000 22 O c 0.001661 -0.000118 0.001349 0.000000 23 O c 0.000321 -0.000446 0.000447 0.000000 24 O c -0.001370 0.000299 0.007472 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.002011 0.002340 0.007472 0.000000 -------------------------------------------------------------------------------- Time to end of optimisation = 6.8454 seconds Peak dynamic memory used = 2.46 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.1792 Calculation of real space energy and derivatives 1.1348 Generation of GFNFF parameters 0.0055 Calculation of GFNFF energy and derivatives 5.4903 Calculation and manipulation of Hessian matrix 0.0003 Calculation of matrix inversion 0.0020 Electronegativity equalisation 0.8840 Calculation of variable charge 2nd derivatives 0.0326 Global summation overhead 0.0005 -------------------------------------------------------------------------------- Total CPU time 6.8459 -------------------------------------------------------------------------------- Dump file written as ABW0.gout Job Finished at 12:04.01 16th June 2023