Starting serial execution keywords> Lattice vectors calculated as: 10.880000000000001 0.0000000000000000 0.0000000000000000 6.6620785873616015E-016 10.880000000000001 0.0000000000000000 6.6620785873616015E-016 1.7496374428481808E-015 10.880000000000001 io1> Initial coordinates: -0.9423167206 0.5921546523 0.0685896585 0.9940505044 -0.2690404277 0.3554606173 -1.0003350031 0.5142121693 0.3952525719 -0.2692400217 0.3039973597 0.8884430570 0.0448401906 0.3499171597 -0.6055840052 -0.5485913122 0.6055204352 0.5851002381 0.9450256306 -0.9868396820 -0.5249038475 7 atoms Checking for percolated structure, cutoff= 3.0000000000 Sloppy quench tolerance for RMS gradient 0.1000000000E-03 In run 1 temperature will be fixed - see below for value Step size and angular threshold will be adjusted for acceptance ratio 0.5000 initial values= 0.8000 0.0000 Configuration will be reset to quench geometry Sampling using Boltzmann weights Periodic boundary conditions, box lengths: 10.8800000 10.8800000 10.8800000 Nocedal LBFGS minimisation Number of updates before reset in LBFGS= 200 Maximum step size= 0.4000000000 Guess for initial diagonal elements in LBFGS= 0.1000 Final quench tolerance for RMS gradient 0.1000000000E-05 Energy difference criterion for minima= 0.0030000000 Maximum number of iterations: sloppy quenches 1000 final quenches 1000 Run 1: 10 steps with temperature scaled by 0.10000000E+01 Maximum allowed energy rise during a minimisation= 0.1000000000E-03 mc> Calculating initial energy mc calling initial quench saveit> putting this minimum into the list at position 1 EREAL,QMIN= -1137.975699 0.1000000000E+11 Qu 0 E= -1137.975699 steps= 43 RMS= 0.73390E-04 Markov E= -1137.975699 t= 303.3 mc> Starting run of 10 BH steps mc> Temperature will be multiplied by 1.00000000 at every step Qu 1 E= -1137.975699 steps= 32 RMS= 0.43521E-04 Markov E= -1137.975699 t= 308.4 perc> Found first connected configuration Qu 2 E= -1137.975699 steps= 27 RMS= 0.27160E-04 Markov E= -1137.975699 t= 312.7 Qu 3 E= -1137.975699 steps= 36 RMS= 0.54315E-04 Markov E= -1137.975699 t= 318.6 Qu 4 E= -1137.975699 steps= 26 RMS= 0.46612E-04 Markov E= -1137.975699 t= 322.7 Qu 5 E= -1137.975699 steps= 40 RMS= 0.71641E-04 Markov E= -1137.975699 t= 329.2 Qu 6 E= -1137.975699 steps= 29 RMS= 0.61007E-04 Markov E= -1137.975699 t= 333.9 Qu 7 E= -1137.975699 steps= 27 RMS= 0.46279E-04 Markov E= -1137.975699 t= 338.2 Qu 8 E= -1137.975699 steps= 31 RMS= 0.56608E-04 Markov E= -1137.975699 t= 343.2 saveit> putting this minimum into the list at position 2 EREAL,QMIN= -1137.467430 0.1000000000E+11 Qu 9 E= -1137.467430 steps= 34 RMS= 0.40823E-04 Markov E= -1137.975699 t= 348.8 saveit> putting this minimum into the list at position 2 EREAL,QMIN= -1137.828879 -1137.467430 Qu 10 E= -1137.828879 steps= 53 RMS= 0.75244E-04 Markov E= -1137.975699 t= 357.3 Acceptance ratio for run= 0.00000 Step= 0.80000 Angular step factor= 0.00000 T= 0.50000 Tightly converging the SAVE lowest energy minima found NOTE: these may NOT match the other output files - see below for a sorted list of Lowest minima Final Quench 1 energy= -1137.975699 steps= 10 RMS force= 0.2674746E-06 time= 358.98 Final Quench 2 energy= -1137.828879 steps= 11 RMS force= 0.7313101E-06 time= 360.83 Final Quench 3 energy= -1137.467430 steps= 12 RMS force= 0.1292637E-06 time= 362.83 After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable): Lowest Minimum 1 Energy= -1137.975699 Lowest Minimum 2 Energy= -1137.828879 Lowest Minimum 3 Energy= -1137.467430 time elapsed 362.8 seconds Number of potential calls 433