OPTIM version Unversioned directory, Copyright (C) David J. Wales OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword. This is free software, and you are welcome to redistribute it under certain conditions; provide keyword COPYRIGHT to see the details. getparams> OPTIM is running on host name node-0-6 getparams> Counting atoms in file qge.cell getparams> Number of atoms (or variables) determined as 20 getparams> Number of optimisation degrees of freedom 60 keywords> WARNING: there is currently no default frequency conversion set for C ASTEP keywords> Log products of frequencies will be computed in internal units. keywords> To learn how to set a default conversion factor, check the comments f or the FRQCONV keyword in keywords.f fetchz> WARNING - maximum permitted energy rise seems a bit small: 0.1000000000E-09 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 1000 maximum tangent space steps= 5 or 20 when overlap is better than 0.999900 fetchz> Uphill mode is 0 for initial step and 0 after that fetchz> No Hessian: Rayleigh-Ritz max steps= 50 RMS < 0.0125 and |% change|< 1.0 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2 fetchz> CASTEP run for 20 atoms fetchz> CASTEP run command is srun -N 1 -n 10 castep.mpi qge fetchz> Reading cell parameters from file qge.cell fetchz> cell matrix: 7.5000000000 0.0000000000 0.0000000000 0.0000000000 7.5000000000 0.0000000000 0.0000000000 0.0000000000 7.5000000000 fetchz> Reading coordinates from file qge.cell fetchz> Initial eigenvector will be read from vector.dump fetchz> Point group checked when RMS force < 0.00100000, highest symmetry axis tested for= 6 fetchz> Initial distance and eigenvalue tolerances in symmetry determination= 0.00010000 0.00010000 fetchz> Minimum number of optimization steps= 0 fetchz> Pathways will be calculated saving 1000 frames on each side fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.20000000E-03 maximum steps= 1000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-09 fetchz> Number of updates in LBFGS= 4 fetchz> Number of updates in XLBFGS= 4 fetchz> Number of updates in mind= 4 fetchz> Initial guess for diagonal elements in LBFGS= 0.1000 fetchz> Initial guess for diagonal elements in XLBFGS= 0.1000 fetchz> Maximum step size in LBFGS energy minimization= 0.2000 fetchz> Maximum step size in XLBFGS= 0.2000 fetchz> Maximum step size in LBFGS neb image minimization= 0.2000 fetchz> Warnings will be issued if atoms become closer than 0.5 units fetchz> Eigenvector corresponding to smallest eigenvalue will be dumped at the final step fetchz> pushoff from ts determined by golden section search in the range zero to +/- 0.2000000000 Maximum golden ratio iterations 100 step size convergence 0.1000000000E-02 OPTIM> Using translational/rotational ev shift= 1000000.000 geopt> setting random initial vector for eigenvector bfgsts> WARNING - CONVU <= MINMAX - resetting CONVU bfgsts> resetting maximum step sizes to 0.1000000000 Reaction vector read successfully. Eigenvalue= -8.3056082390 BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> CASTEP Total time = 2.54 s Energies= -1733.3516317620 -1733.3516317620 potential> Energy for last cycle= -1733.3516317620 eV/atom potential> RMS force: 0.1932011042E-03 |gradient|= 0.1496529318E-02 potential> CASTEP Total time = 3.38 s Energies= -1733.3520552630 -1733.3520552630 potential> CASTEP Total time = 3.35 s Energies= -1733.3520399000 -1733.3520399000 D,D2,D3,E+,E-,E,RMS= -8.3164 -8.3032 -8.3295 -1733.35205526 -1733.35203990 -1733.35163176 0.114E-01 predicted gradient component= -0.7681500051E-03 xmylbfgs> Eigenvalue and RMS= -8.303241113 0.1138559007E-01 after 0 steps xmylbfgs> Smallest eigenvalue converged in 0 steps. Eigenvalue= -8.3032411 RMS force= 0.0113856 % change= 0.0000 beig> Overlap with previous vector= 1.0000000 potential> CASTEP Total time = 3.37 s Energies= -1733.3516317620 -1733.3516317620 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.526415E-05 -0.830324E+01 0.633988E-06 0.909091E-01 0.935570E+01 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -1733.351632 0.1924566813E-03 after 0 steps mylbfgs> Diagonal inverse Hessian elements are now 0.1000000000 mylbfgs> Final energy is -1733.3516317619999 bfgsts> RMS grad= 0.0001926 subspace grad= 0.0001925 unscaled EF step length= 0.0000006 Converged to TS (number of iterations): 1 Energy: -1733.35163176200 geopt> Energy of TS is: -1733.3516317620 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.23835 0.24148 0.24644 244.28008 249.29175 252.56377 symmetry> The full molecular point group is C1 . symmetry> The largest Abelian subgroup of the full molecular point group is C1 . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 1 geopt> **** CONVERGED **** bfgsts> resetting maximum step sizes to 0.1000000000 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.492499E-04 -0.830324E+01 0.200000E+00 0.110000E+00 0.999941E+00 ------------------------------------------------------------------------------- golden> golden a, b, c, d= 0.000000000 0.2000000000 0.7639320227E-01 0.1236067977 initially potential> CASTEP Total time = 3.56 s Energies= -1733.3783316970 -1733.3783316970 potential> CASTEP Total time = 3.64 s Energies= -1733.4229181400 -1733.4229181400 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.37833169700 -1733.42291814000 -0.712863780001953E-01 potential> CASTEP Total time = 2.47 s Energies= -1733.4229181400 -1733.4229181400 potential> CASTEP Total time = 3.61 s Energies= -1733.4605767450 -1733.4605767450 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.42291814000 -1733.46057674500 -0.108944983000129 potential> CASTEP Total time = 2.48 s Energies= -1733.4605767450 -1733.4605767450 potential> CASTEP Total time = 3.34 s Energies= -1733.4872544000 -1733.4872544000 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.46057674500 -1733.48725440000 -0.135622638000086 potential> CASTEP Total time = 2.52 s Energies= -1733.4872544000 -1733.4872544000 potential> CASTEP Total time = 3.40 s Energies= -1733.5048939780 -1733.5048939780 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.48725440000 -1733.50489397800 -0.153262216000030 potential> CASTEP Total time = 2.55 s Energies= -1733.5048939780 -1733.5048939780 potential> CASTEP Total time = 3.39 s Energies= -1733.5161966180 -1733.5161966180 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.50489397800 -1733.51619661800 -0.164564856000197 potential> CASTEP Total time = 2.52 s Energies= -1733.5161966180 -1733.5161966180 potential> CASTEP Total time = 3.35 s Energies= -1733.5233254770 -1733.5233254770 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.51619661800 -1733.52332547700 -0.171693715000174 potential> CASTEP Total time = 2.64 s Energies= -1733.5233254770 -1733.5233254770 potential> CASTEP Total time = 3.12 s Energies= -1733.5277838320 -1733.5277838320 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.52332547700 -1733.52778383200 -0.176152070000171 potential> CASTEP Total time = 2.57 s Energies= -1733.5277838320 -1733.5277838320 potential> CASTEP Total time = 3.17 s Energies= -1733.5305587400 -1733.5305587400 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.52778383200 -1733.53055874000 -0.178926978000163 potential> CASTEP Total time = 2.68 s Energies= -1733.5305587400 -1733.5305587400 potential> CASTEP Total time = 3.18 s Energies= -1733.5322810450 -1733.5322810450 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.53055874000 -1733.53228104500 -0.180649283000093 potential> CASTEP Total time = 2.66 s Energies= -1733.5322810450 -1733.5322810450 potential> CASTEP Total time = 2.90 s Energies= -1733.5333482510 -1733.5333482510 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.53228104500 -1733.53334825100 -0.181716489000110 potential> CASTEP Total time = 2.92 s Energies= -1733.5333482510 -1733.5333482510 potential> CASTEP Total time = 3.18 s Energies= -1733.5340088690 -1733.5340088690 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.53334825100 -1733.53400886900 -0.182377107000093 potential> CASTEP Total time = 2.73 s Energies= -1733.5340088690 -1733.5340088690 potential> CASTEP Total time = 2.93 s Energies= -1733.5344175520 -1733.5344175520 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.53400886900 -1733.53441755200 -0.182785790000025 path> golden section + pushoff, energy, delta, step: -1733.53441755200 -0.182785790000025 0.199689437999062 mylbfgs> Resetting LBFGS minimiser potential> CASTEP Total time = 2.92 s Energies= -1733.5345439030 -1733.5345439030 mylbfgs> Energy and RMS force= -1733.534544 0.2303033013 after 0 steps potential> CASTEP Total time = 3.82 s Energies= -1733.7328156860 -1733.7328156860 mylbfgs> Energy and RMS force= -1733.732816 0.2964281869 after 1 steps, step: 0.10000 Search direction has positive projection onto gradient 0.8481983902 reversing step potential> CASTEP Total time = 3.78 s Energies= -1734.0096926810 -1734.0096926810 mylbfgs> Energy and RMS force= -1734.009693 0.6240599205 after 2 steps, step: 0.20000 potential> CASTEP Total time = 3.59 s Energies= -1733.9874079150 -1733.9874079150 energy increase: -1734.00969268100 to -1733.98740791500 decreasing step to 0.87286766E-02 potential> CASTEP Total time = 3.58 s Energies= -1734.0120485480 -1734.0120485480 mylbfgs> Energy and RMS force= -1734.012049 0.6399703758 after 3 steps, step: 0.87287E-02 potential> CASTEP Total time = 3.71 s Energies= -1734.0426158900 -1734.0426158900 mylbfgs> Energy and RMS force= -1734.042616 0.6263057117 after 4 steps, step: 0.28890E-01 potential> CASTEP Total time = 3.88 s Energies= -1734.2444296510 -1734.2444296510 mylbfgs> Energy and RMS force= -1734.244430 0.6324992492 after 5 steps, step: 0.18905 potential> CASTEP Total time = 3.62 s Energies= -1734.5181216410 -1734.5181216410 mylbfgs> Energy and RMS force= -1734.518122 0.5438949966 after 6 steps, step: 0.16645 potential> CASTEP Total time = 3.59 s Energies= -1734.7798566360 -1734.7798566360 mylbfgs> Energy and RMS force= -1734.779857 0.5474535807 after 7 steps, step: 0.12795 potential> CASTEP Total time = 3.58 s Energies= -1735.0085719280 -1735.0085719280 mylbfgs> Energy and RMS force= -1735.008572 0.5283695294 after 8 steps, step: 0.20000 potential> CASTEP Total time = 3.75 s Energies= -1735.2365283710 -1735.2365283710 mylbfgs> Energy and RMS force= -1735.236528 0.4678527270 after 9 steps, step: 0.20000 potential> CASTEP Total time = 3.37 s Energies= -1735.3602177660 -1735.3602177660 mylbfgs> Energy and RMS force= -1735.360218 0.3849894192 after 10 steps, step: 0.10014 potential> CASTEP Total time = 3.36 s Energies= -1735.4286230700 -1735.4286230700 mylbfgs> Energy and RMS force= -1735.428623 0.2740798601 after 11 steps, step: 0.47311E-01 potential> CASTEP Total time = 3.59 s Energies= -1735.5473849550 -1735.5473849550 mylbfgs> Energy and RMS force= -1735.547385 0.2651607361 after 12 steps, step: 0.14524 potential> CASTEP Total time = 3.68 s Energies= -1735.6800953610 -1735.6800953610 mylbfgs> Energy and RMS force= -1735.680095 0.3009127431 after 13 steps, step: 0.20000 potential> CASTEP Total time = 3.36 s Energies= -1735.7867153100 -1735.7867153100 mylbfgs> Energy and RMS force= -1735.786715 0.3394023719 after 14 steps, step: 0.20000 potential> CASTEP Total time = 3.37 s Energies= -1735.8874562900 -1735.8874562900 mylbfgs> Energy and RMS force= -1735.887456 0.2518253489 after 15 steps, step: 0.20000 potential> CASTEP Total time = 3.39 s Energies= -1735.9724584520 -1735.9724584520 mylbfgs> Energy and RMS force= -1735.972458 0.2302756580 after 16 steps, step: 0.20000 potential> CASTEP Total time = 3.37 s Energies= -1736.0342549570 -1736.0342549570 mylbfgs> Energy and RMS force= -1736.034255 0.1814172061 after 17 steps, step: 0.20000 potential> CASTEP Total time = 3.41 s Energies= -1736.0717285150 -1736.0717285150 mylbfgs> Energy and RMS force= -1736.071729 0.1721676328 after 18 steps, step: 0.12593 potential> CASTEP Total time = 3.40 s Energies= -1736.0953266490 -1736.0953266490 mylbfgs> Energy and RMS force= -1736.095327 0.1808292089 after 19 steps, step: 0.61245E-01 potential> CASTEP Total time = 3.47 s Energies= -1736.1163890380 -1736.1163890380 mylbfgs> Energy and RMS force= -1736.116389 0.1332135845 after 20 steps, step: 0.39353E-01 potential> CASTEP Total time = 3.46 s Energies= -1736.1535644110 -1736.1535644110 mylbfgs> Energy and RMS force= -1736.153564 0.1101932489 after 21 steps, step: 0.99194E-01 potential> CASTEP Total time = 3.38 s Energies= -1736.1720445200 -1736.1720445200 mylbfgs> Energy and RMS force= -1736.172045 0.2058716480 after 22 steps, step: 0.11363 potential> CASTEP Total time = 3.54 s Energies= -1736.1900400490 -1736.1900400490 mylbfgs> Energy and RMS force= -1736.190040 0.8838439743E-01 after 23 steps, step: 0.50705E-01 potential> CASTEP Total time = 3.18 s Energies= -1736.1963778670 -1736.1963778670 mylbfgs> Energy and RMS force= -1736.196378 0.7111409812E-01 after 24 steps, step: 0.22518E-01 potential> CASTEP Total time = 3.43 s Energies= -1736.2064147620 -1736.2064147620 mylbfgs> Energy and RMS force= -1736.206415 0.7842392581E-01 after 25 steps, step: 0.55249E-01 potential> CASTEP Total time = 3.44 s Energies= -1736.2126649910 -1736.2126649910 mylbfgs> Energy and RMS force= -1736.212665 0.2070443725 after 26 steps, step: 0.12693 potential> CASTEP Total time = 3.18 s Energies= -1736.2262678720 -1736.2262678720 mylbfgs> Energy and RMS force= -1736.226268 0.8284346486E-01 after 27 steps, step: 0.21855E-01 potential> CASTEP Total time = 3.45 s Energies= -1736.2351474180 -1736.2351474180 mylbfgs> Energy and RMS force= -1736.235147 0.7401956735E-01 after 28 steps, step: 0.48701E-01 potential> CASTEP Total time = 3.44 s Energies= -1736.2432056750 -1736.2432056750 mylbfgs> Energy and RMS force= -1736.243206 0.8370676773E-01 after 29 steps, step: 0.72447E-01 potential> CASTEP Total time = 3.37 s Energies= -1736.2524322650 -1736.2524322650 mylbfgs> Energy and RMS force= -1736.252432 0.1452282629 after 30 steps, step: 0.14633 potential> CASTEP Total time = 3.36 s Energies= -1736.2558405900 -1736.2558405900 mylbfgs> Energy and RMS force= -1736.255841 0.1186240296 after 31 steps, step: 0.65921E-01 potential> CASTEP Total time = 3.45 s Energies= -1736.2608175130 -1736.2608175130 mylbfgs> Energy and RMS force= -1736.260818 0.3843231097E-01 after 32 steps, step: 0.58142E-01 potential> CASTEP Total time = 3.18 s Energies= -1736.2622142720 -1736.2622142720 mylbfgs> Energy and RMS force= -1736.262214 0.2938632752E-01 after 33 steps, step: 0.91989E-02 potential> CASTEP Total time = 3.19 s Energies= -1736.2645400410 -1736.2645400410 mylbfgs> Energy and RMS force= -1736.264540 0.3794230629E-01 after 34 steps, step: 0.28664E-01 potential> CASTEP Total time = 3.14 s Energies= -1736.2660097290 -1736.2660097290 mylbfgs> Energy and RMS force= -1736.266010 0.6469747210E-01 after 35 steps, step: 0.26440E-01 potential> CASTEP Total time = 3.14 s Energies= -1736.2676117440 -1736.2676117440 mylbfgs> Energy and RMS force= -1736.267612 0.2721881384E-01 after 36 steps, step: 0.19005E-01 potential> CASTEP Total time = 3.18 s Energies= -1736.2684557490 -1736.2684557490 mylbfgs> Energy and RMS force= -1736.268456 0.2066427650E-01 after 37 steps, step: 0.14189E-01 potential> CASTEP Total time = 3.16 s Energies= -1736.2690214530 -1736.2690214530 mylbfgs> Energy and RMS force= -1736.269021 0.2101087508E-01 after 38 steps, step: 0.10968E-01 potential> CASTEP Total time = 3.12 s Energies= -1736.2693163500 -1736.2693163500 mylbfgs> Energy and RMS force= -1736.269316 0.5748184225E-01 after 39 steps, step: 0.23732E-01 potential> CASTEP Total time = 3.23 s Energies= -1736.2702361480 -1736.2702361480 mylbfgs> Energy and RMS force= -1736.270236 0.1853179435E-01 after 40 steps, step: 0.42773E-02 potential> CASTEP Total time = 2.92 s Energies= -1736.2705222600 -1736.2705222600 mylbfgs> Energy and RMS force= -1736.270522 0.1440233367E-01 after 41 steps, step: 0.35706E-02 potential> CASTEP Total time = 3.21 s Energies= -1736.2708697850 -1736.2708697850 mylbfgs> Energy and RMS force= -1736.270870 0.1604836617E-01 after 42 steps, step: 0.78317E-02 potential> CASTEP Total time = 3.22 s Energies= -1736.2709897870 -1736.2709897870 mylbfgs> Energy and RMS force= -1736.270990 0.4288929035E-01 after 43 steps, step: 0.14163E-01 potential> CASTEP Total time = 2.94 s Energies= -1736.2714132430 -1736.2714132430 mylbfgs> Energy and RMS force= -1736.271413 0.1271369216E-01 after 44 steps, step: 0.32328E-02 potential> CASTEP Total time = 3.16 s Energies= -1736.2715315000 -1736.2715315000 mylbfgs> Energy and RMS force= -1736.271532 0.8725549648E-02 after 45 steps, step: 0.28475E-02 potential> CASTEP Total time = 2.88 s Energies= -1736.2716616220 -1736.2716616220 mylbfgs> Energy and RMS force= -1736.271662 0.1148284786E-01 after 46 steps, step: 0.52853E-02 potential> CASTEP Total time = 3.17 s Energies= -1736.2718806570 -1736.2718806570 mylbfgs> Energy and RMS force= -1736.271881 0.1427650955E-01 after 47 steps, step: 0.84646E-02 potential> CASTEP Total time = 3.17 s Energies= -1736.2720189450 -1736.2720189450 mylbfgs> Energy and RMS force= -1736.272019 0.3093345352E-01 after 48 steps, step: 0.18862E-01 potential> CASTEP Total time = 3.00 s Energies= -1736.2723146500 -1736.2723146500 mylbfgs> Energy and RMS force= -1736.272315 0.1188909262E-01 after 49 steps, step: 0.41295E-02 potential> CASTEP Total time = 3.19 s Energies= -1736.2724633710 -1736.2724633710 mylbfgs> Energy and RMS force= -1736.272463 0.1174126285E-01 after 50 steps, step: 0.29914E-02 potential> CASTEP Total time = 3.20 s Energies= -1736.2727818180 -1736.2727818180 mylbfgs> Energy and RMS force= -1736.272782 0.1528522800E-01 after 51 steps, step: 0.12482E-01 potential> CASTEP Total time = 3.15 s Energies= -1736.2730233410 -1736.2730233410 mylbfgs> Energy and RMS force= -1736.273023 0.3898203706E-01 after 52 steps, step: 0.25414E-01 potential> CASTEP Total time = 3.24 s Energies= -1736.2734700590 -1736.2734700590 mylbfgs> Energy and RMS force= -1736.273470 0.1787386365E-01 after 53 steps, step: 0.10520E-01 potential> CASTEP Total time = 3.23 s Energies= -1736.2737891280 -1736.2737891280 mylbfgs> Energy and RMS force= -1736.273789 0.1284294190E-01 after 54 steps, step: 0.11557E-01 potential> CASTEP Total time = 3.17 s Energies= -1736.2740123990 -1736.2740123990 mylbfgs> Energy and RMS force= -1736.274012 0.1378446051E-01 after 55 steps, step: 0.11793E-01 potential> CASTEP Total time = 3.19 s Energies= -1736.2740312150 -1736.2740312150 mylbfgs> Energy and RMS force= -1736.274031 0.4073113807E-01 after 56 steps, step: 0.18682E-01 potential> CASTEP Total time = 2.93 s Energies= -1736.2743893900 -1736.2743893900 mylbfgs> Energy and RMS force= -1736.274389 0.1024762696E-01 after 57 steps, step: 0.26079E-02 potential> CASTEP Total time = 2.89 s Energies= -1736.2744512710 -1736.2744512710 mylbfgs> Energy and RMS force= -1736.274451 0.6495458798E-02 after 58 steps, step: 0.16639E-02 potential> CASTEP Total time = 3.23 s Energies= -1736.2745233490 -1736.2745233490 mylbfgs> Energy and RMS force= -1736.274523 0.7866379091E-02 after 59 steps, step: 0.30788E-02 potential> CASTEP Total time = 2.91 s Energies= -1736.2746398490 -1736.2746398490 mylbfgs> Energy and RMS force= -1736.274640 0.9345305952E-02 after 60 steps, step: 0.51052E-02 potential> CASTEP Total time = 3.20 s Energies= -1736.2746813750 -1736.2746813750 mylbfgs> Energy and RMS force= -1736.274681 0.1923569819E-01 after 61 steps, step: 0.88841E-02 potential> CASTEP Total time = 2.91 s Energies= -1736.2747919790 -1736.2747919790 mylbfgs> Energy and RMS force= -1736.274792 0.5740535109E-02 after 62 steps, step: 0.18509E-02 potential> CASTEP Total time = 2.90 s Energies= -1736.2748217740 -1736.2748217740 mylbfgs> Energy and RMS force= -1736.274822 0.5075798295E-02 after 63 steps, step: 0.96885E-03 potential> CASTEP Total time = 2.92 s Energies= -1736.2748810790 -1736.2748810790 mylbfgs> Energy and RMS force= -1736.274881 0.5365862466E-02 after 64 steps, step: 0.39217E-02 potential> CASTEP Total time = 3.20 s Energies= -1736.2748716230 -1736.2748716230 energy increase: -1736.27488107900 to -1736.27487162300 decreasing step to 0.55210116E-03 potential> CASTEP Total time = 2.94 s Energies= -1736.2748909450 -1736.2748909450 mylbfgs> Energy and RMS force= -1736.274891 0.4874085042E-02 after 65 steps, step: 0.55210E-03 potential> CASTEP Total time = 2.91 s Energies= -1736.2749422590 -1736.2749422590 mylbfgs> Energy and RMS force= -1736.274942 0.4724079805E-02 after 66 steps, step: 0.52631E-02 potential> CASTEP Total time = 2.92 s Energies= -1736.2749766660 -1736.2749766660 mylbfgs> Energy and RMS force= -1736.274977 0.6369009080E-02 after 67 steps, step: 0.41141E-02 potential> CASTEP Total time = 3.14 s Energies= -1736.2749952800 -1736.2749952800 mylbfgs> Energy and RMS force= -1736.274995 0.7749646659E-02 after 68 steps, step: 0.47709E-02 potential> CASTEP Total time = 2.99 s Energies= -1736.2750142760 -1736.2750142760 mylbfgs> Energy and RMS force= -1736.275014 0.2836550135E-02 after 69 steps, step: 0.14036E-02 potential> CASTEP Total time = 2.95 s Energies= -1736.2750211300 -1736.2750211300 mylbfgs> Energy and RMS force= -1736.275021 0.2512780333E-02 after 70 steps, step: 0.57958E-03 potential> CASTEP Total time = 2.98 s Energies= -1736.2750328170 -1736.2750328170 mylbfgs> Energy and RMS force= -1736.275033 0.3048137683E-02 after 71 steps, step: 0.12501E-02 potential> CASTEP Total time = 2.90 s Energies= -1736.2750460080 -1736.2750460080 mylbfgs> Energy and RMS force= -1736.275046 0.7120102996E-02 after 72 steps, step: 0.30130E-02 potential> CASTEP Total time = 2.92 s Energies= -1736.2750642980 -1736.2750642980 mylbfgs> Energy and RMS force= -1736.275064 0.2977009965E-02 after 73 steps, step: 0.19291E-02 potential> CASTEP Total time = 2.93 s Energies= -1736.2750770400 -1736.2750770400 mylbfgs> Energy and RMS force= -1736.275077 0.2357076579E-02 after 74 steps, step: 0.21017E-02 potential> CASTEP Total time = 3.22 s Energies= -1736.2750891220 -1736.2750891220 mylbfgs> Energy and RMS force= -1736.275089 0.3272524255E-02 after 75 steps, step: 0.27810E-02 potential> CASTEP Total time = 2.97 s Energies= -1736.2750991320 -1736.2750991320 mylbfgs> Energy and RMS force= -1736.275099 0.7839894663E-02 after 76 steps, step: 0.52514E-02 potential> CASTEP Total time = 2.92 s Energies= -1736.2751180630 -1736.2751180630 mylbfgs> Energy and RMS force= -1736.275118 0.3722234544E-02 after 77 steps, step: 0.15461E-02 potential> CASTEP Total time = 3.21 s Energies= -1736.2751335240 -1736.2751335240 mylbfgs> Energy and RMS force= -1736.275134 0.2554828761E-02 after 78 steps, step: 0.23853E-02 potential> CASTEP Total time = 2.98 s Energies= -1736.2751426480 -1736.2751426480 mylbfgs> Energy and RMS force= -1736.275143 0.2780615040E-02 after 79 steps, step: 0.22412E-02 potential> CASTEP Total time = 2.89 s Energies= -1736.2751516660 -1736.2751516660 mylbfgs> Energy and RMS force= -1736.275152 0.8033156084E-02 after 80 steps, step: 0.46607E-02 potential> CASTEP Total time = 3.14 s Energies= -1736.2751692610 -1736.2751692610 mylbfgs> Energy and RMS force= -1736.275169 0.3294157454E-02 after 81 steps, step: 0.20191E-02 potential> CASTEP Total time = 2.93 s Energies= -1736.2751792770 -1736.2751792770 mylbfgs> Energy and RMS force= -1736.275179 0.2374064728E-02 after 82 steps, step: 0.16378E-02 potential> CASTEP Total time = 2.93 s Energies= -1736.2751889380 -1736.2751889380 mylbfgs> Energy and RMS force= -1736.275189 0.3134496770E-02 after 83 steps, step: 0.23340E-02 potential> CASTEP Total time = 3.22 s Energies= -1736.2752103190 -1736.2752103190 mylbfgs> Energy and RMS force= -1736.275210 0.4729467905E-02 after 84 steps, step: 0.47492E-02 potential> CASTEP Total time = 3.18 s Energies= -1736.2752358390 -1736.2752358390 mylbfgs> Energy and RMS force= -1736.275236 0.7203172102E-02 after 85 steps, step: 0.11147E-01 potential> CASTEP Total time = 2.92 s Energies= -1736.2752632020 -1736.2752632020 mylbfgs> Energy and RMS force= -1736.275263 0.4028868121E-02 after 86 steps, step: 0.46953E-02 potential> CASTEP Total time = 3.21 s Energies= -1736.2752845810 -1736.2752845810 mylbfgs> Energy and RMS force= -1736.275285 0.4361760348E-02 after 87 steps, step: 0.28843E-02 potential> CASTEP Total time = 3.27 s Energies= -1736.2753273880 -1736.2753273880 mylbfgs> Energy and RMS force= -1736.275327 0.4851930372E-02 after 88 steps, step: 0.93134E-02 potential> CASTEP Total time = 3.21 s Energies= -1736.2752656290 -1736.2752656290 energy increase: -1736.27532738800 to -1736.27526562900 decreasing step to 0.19209279E-02 potential> CASTEP Total time = 3.21 s Energies= -1736.2753393750 -1736.2753393750 mylbfgs> Energy and RMS force= -1736.275339 0.4357671588E-02 after 89 steps, step: 0.19209E-02 potential> CASTEP Total time = 3.18 s Energies= -1736.2753903610 -1736.2753903610 mylbfgs> Energy and RMS force= -1736.275390 0.4386150742E-02 after 90 steps, step: 0.15583E-01 potential> CASTEP Total time = 3.17 s Energies= -1736.2754150110 -1736.2754150110 mylbfgs> Energy and RMS force= -1736.275415 0.7556147166E-02 after 91 steps, step: 0.10697E-01 potential> CASTEP Total time = 2.92 s Energies= -1736.2754247950 -1736.2754247950 mylbfgs> Energy and RMS force= -1736.275425 0.6971751215E-02 after 92 steps, step: 0.39961E-02 potential> CASTEP Total time = 2.92 s Energies= -1736.2754398700 -1736.2754398700 mylbfgs> Energy and RMS force= -1736.275440 0.1896606619E-02 after 93 steps, step: 0.55162E-02 potential> CASTEP Total time = 2.93 s Energies= -1736.2754425880 -1736.2754425880 mylbfgs> Energy and RMS force= -1736.275443 0.1702812380E-02 after 94 steps, step: 0.94819E-03 potential> CASTEP Total time = 2.91 s Energies= -1736.2754494820 -1736.2754494820 mylbfgs> Energy and RMS force= -1736.275449 0.2777517477E-02 after 95 steps, step: 0.21389E-02 potential> CASTEP Total time = 2.92 s Energies= -1736.2754599480 -1736.2754599480 mylbfgs> Energy and RMS force= -1736.275460 0.3645219244E-02 after 96 steps, step: 0.35243E-02 potential> CASTEP Total time = 3.21 s Energies= -1736.2754703360 -1736.2754703360 mylbfgs> Energy and RMS force= -1736.275470 0.6208171631E-02 after 97 steps, step: 0.37954E-02 potential> CASTEP Total time = 2.91 s Energies= -1736.2754830030 -1736.2754830030 mylbfgs> Energy and RMS force= -1736.275483 0.3618320282E-02 after 98 steps, step: 0.20188E-02 potential> CASTEP Total time = 2.93 s Energies= -1736.2754895730 -1736.2754895730 mylbfgs> Energy and RMS force= -1736.275490 0.2444145727E-02 after 99 steps, step: 0.79759E-03 potential> CASTEP Total time = 2.94 s Energies= -1736.2754971430 -1736.2754971430 mylbfgs> Energy and RMS force= -1736.275497 0.2797090453E-02 after 100 steps, step: 0.13514E-02 potential> CASTEP Total time = 2.94 s Energies= -1736.2755080990 -1736.2755080990 mylbfgs> Energy and RMS force= -1736.275508 0.2735421052E-02 after 101 steps, step: 0.21993E-02 potential> CASTEP Total time = 3.24 s Energies= -1736.2755082230 -1736.2755082230 mylbfgs> Energy and RMS force= -1736.275508 0.8312550651E-02 after 102 steps, step: 0.64006E-02 potential> CASTEP Total time = 3.00 s Energies= -1736.2755289170 -1736.2755289170 mylbfgs> Energy and RMS force= -1736.275529 0.2302800831E-02 after 103 steps, step: 0.66862E-03 potential> CASTEP Total time = 2.97 s Energies= -1736.2755339120 -1736.2755339120 mylbfgs> Energy and RMS force= -1736.275534 0.1304110808E-02 after 104 steps, step: 0.88602E-03 potential> CASTEP Total time = 2.95 s Energies= -1736.2755396540 -1736.2755396540 mylbfgs> Energy and RMS force= -1736.275540 0.1988540503E-02 after 105 steps, step: 0.22660E-02 potential> CASTEP Total time = 2.88 s Energies= -1736.2755459120 -1736.2755459120 mylbfgs> Energy and RMS force= -1736.275546 0.3348926445E-02 after 106 steps, step: 0.32149E-02 potential> CASTEP Total time = 3.18 s Energies= -1736.2755513500 -1736.2755513500 mylbfgs> Energy and RMS force= -1736.275551 0.1898085878E-02 after 107 steps, step: 0.27354E-02 potential> CASTEP Total time = 3.04 s Energies= -1736.2755540860 -1736.2755540860 mylbfgs> Energy and RMS force= -1736.275554 0.1258232888E-02 after 108 steps, step: 0.68477E-03 potential> CASTEP Total time = 2.98 s Energies= -1736.2755565740 -1736.2755565740 mylbfgs> Energy and RMS force= -1736.275557 0.1421822774E-02 after 109 steps, step: 0.74898E-03 potential> CASTEP Total time = 2.94 s Energies= -1736.2755590520 -1736.2755590520 mylbfgs> Energy and RMS force= -1736.275559 0.1732077750E-02 after 110 steps, step: 0.13760E-02 potential> CASTEP Total time = 2.93 s Energies= -1736.2755614710 -1736.2755614710 mylbfgs> Energy and RMS force= -1736.275561 0.9810937774E-03 after 111 steps, step: 0.79814E-03 potential> CASTEP Total time = 2.89 s Energies= -1736.2755630680 -1736.2755630680 mylbfgs> Energy and RMS force= -1736.275563 0.7818748834E-03 after 112 steps, step: 0.66698E-03 potential> CASTEP Total time = 2.95 s Energies= -1736.2755636890 -1736.2755636890 mylbfgs> Energy and RMS force= -1736.275564 0.1554280112E-02 after 113 steps, step: 0.69602E-03 potential> CASTEP Total time = 2.89 s Energies= -1736.2755645510 -1736.2755645510 mylbfgs> Energy and RMS force= -1736.275565 0.6164008436E-03 after 114 steps, step: 0.20691E-03 potential> CASTEP Total time = 2.91 s Energies= -1736.2755649980 -1736.2755649980 mylbfgs> Energy and RMS force= -1736.275565 0.4645517553E-03 after 115 steps, step: 0.18206E-03 potential> CASTEP Total time = 2.93 s Energies= -1736.2755653210 -1736.2755653210 mylbfgs> Energy and RMS force= -1736.275565 0.4123368364E-03 after 116 steps, step: 0.23020E-03 potential> CASTEP Total time = 2.94 s Energies= -1736.2755653760 -1736.2755653760 mylbfgs> Energy and RMS force= -1736.275565 0.1212432129E-02 after 117 steps, step: 0.42807E-03 potential> CASTEP Total time = 2.90 s Energies= -1736.2755657830 -1736.2755657830 mylbfgs> Energy and RMS force= -1736.275566 0.2838191913E-03 after 118 steps, step: 0.93519E-04 potential> CASTEP Total time = 2.92 s Energies= -1736.2755658620 -1736.2755658620 mylbfgs> Energy and RMS force= -1736.275566 0.2346273641E-03 after 119 steps, step: 0.55376E-04 potential> CASTEP Total time = 2.94 s Energies= -1736.2755659880 -1736.2755659880 mylbfgs> Energy and RMS force= -1736.275566 0.2819337984E-03 after 120 steps, step: 0.15700E-03 potential> CASTEP Total time = 2.90 s Energies= -1736.2755660420 -1736.2755660420 mylbfgs> Energy and RMS force= -1736.275566 0.7227539923E-03 after 121 steps, step: 0.28424E-03 potential> CASTEP Total time = 2.94 s Energies= -1736.2755661980 -1736.2755661980 mylbfgs> Energy and RMS force= -1736.275566 0.2657818654E-03 after 122 steps, step: 0.74538E-04 potential> CASTEP Total time = 2.94 s Energies= -1736.2755662830 -1736.2755662830 mylbfgs> Energy and RMS force= -1736.275566 0.2177154106E-03 after 123 steps, step: 0.11101E-03 potential> CASTEP Total time = 2.90 s Energies= -1736.2755663680 -1736.2755663680 mylbfgs> Energy and RMS force= -1736.275566 0.2568397685E-03 after 124 steps, step: 0.16209E-03 potential> CASTEP Total time = 2.91 s Energies= -1736.2755664920 -1736.2755664920 mylbfgs> Energy and RMS force= -1736.275566 0.5086452595E-03 after 125 steps, step: 0.34029E-03 potential> CASTEP Total time = 2.90 s Energies= -1736.2755666300 -1736.2755666300 mylbfgs> Energy and RMS force= -1736.275567 0.2681137818E-03 after 126 steps, step: 0.29692E-03 potential> CASTEP Total time = 2.96 s Energies= -1736.2755667090 -1736.2755667090 mylbfgs> Energy and RMS force= -1736.275567 0.1869135272E-03 after 127 steps, step: 0.11781E-03 mylbfgs> Diagonal inverse Hessian elements are now 0.0153265752 mylbfgs> Final energy is -1736.2755667090000 Plus side of path: 128 steps. Energy= -1736.275567 time= 0.81 golden> golden a, b, c, d= 0.000000000 -0.2000000000 -0.7639320227E-01 -0.1236067977 initially potential> CASTEP Total time = 4.08 s Energies= -1733.3714018700 -1733.3714018700 potential> CASTEP Total time = 3.59 s Energies= -1733.3934195670 -1733.3934195670 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.37140187000 -1733.39341956700 -0.417878050000127E-01 potential> CASTEP Total time = 2.49 s Energies= -1733.3934195670 -1733.3934195670 potential> CASTEP Total time = 3.36 s Energies= -1733.4045919720 -1733.4045919720 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.39341956700 -1733.40459197200 -0.529602100000375E-01 potential> CASTEP Total time = 2.47 s Energies= -1733.4045919720 -1733.4045919720 potential> CASTEP Total time = 3.37 s Energies= -1733.4087411370 -1733.4087411370 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40459197200 -1733.40874113700 -0.571093750002092E-01 potential> CASTEP Total time = 2.57 s Energies= -1733.4087411370 -1733.4087411370 potential> CASTEP Total time = 3.40 s Energies= -1733.4097717810 -1733.4097717810 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40874113700 -1733.40977178100 -0.581400190001204E-01 potential> CASTEP Total time = 2.49 s Energies= -1733.4097717810 -1733.4097717810 potential> CASTEP Total time = 3.42 s Energies= -1733.4097020550 -1733.4097020550 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40977178100 -1733.40970205500 -0.581400190001204E-01 potential> CASTEP Total time = 3.41 s Energies= -1733.4095359110 -1733.4095359110 potential> CASTEP Total time = 3.17 s Energies= -1733.4097717810 -1733.4097717810 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40953591100 -1733.40977178100 -0.581400190001204E-01 potential> CASTEP Total time = 2.64 s Energies= -1733.4097717810 -1733.4097717810 potential> CASTEP Total time = 3.18 s Energies= -1733.4098131620 -1733.4098131620 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40977178100 -1733.40981316200 -0.581814000001941E-01 potential> CASTEP Total time = 2.78 s Energies= -1733.4098131620 -1733.4098131620 potential> CASTEP Total time = 3.21 s Energies= -1733.4097972160 -1733.4097972160 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40981316200 -1733.40979721600 -0.581814000001941E-01 potential> CASTEP Total time = 3.19 s Energies= -1733.4098070370 -1733.4098070370 potential> CASTEP Total time = 2.92 s Energies= -1733.4098131620 -1733.4098131620 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40980703700 -1733.40981316200 -0.581814000001941E-01 potential> CASTEP Total time = 2.91 s Energies= -1733.4098131620 -1733.4098131620 potential> CASTEP Total time = 3.20 s Energies= -1733.4098108710 -1733.4098108710 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40981316200 -1733.40981087100 -0.581814000001941E-01 potential> CASTEP Total time = 2.92 s Energies= -1733.4098122500 -1733.4098122500 potential> CASTEP Total time = 2.93 s Energies= -1733.4098131620 -1733.4098131620 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40981225000 -1733.40981316200 -0.581814000001941E-01 potential> CASTEP Total time = 2.90 s Energies= -1733.4098131620 -1733.4098131620 potential> CASTEP Total time = 2.91 s Energies= -1733.4098128380 -1733.4098128380 golden> energy at ts, C and D and diff= -1733.35163176200 -1733.40981316200 -1733.40981283800 -0.581814000001941E-01 path> golden section - pushoff, energy, delta, step: -1733.40981316200 -0.581814000001941E-01 -0.184523821014376 mylbfgs> Resetting LBFGS minimiser potential> CASTEP Total time = 2.91 s Energies= -1733.4098131240 -1733.4098131240 mylbfgs> Energy and RMS force= -1733.409813 0.8931422704E-01 after 0 steps potential> CASTEP Total time = 3.35 s Energies= -1733.4020461940 -1733.4020461940 energy increase: -1733.40981312400 to -1733.40204619400 decreasing step to 0.47862187E-02 potential> CASTEP Total time = 3.35 s Energies= -1733.4127270810 -1733.4127270810 mylbfgs> Energy and RMS force= -1733.412727 0.7049613253E-01 after 1 steps, step: 0.47862E-02 potential> CASTEP Total time = 3.40 s Energies= -1733.4216485050 -1733.4216485050 mylbfgs> Energy and RMS force= -1733.421649 0.5822688228E-01 after 2 steps, step: 0.25911E-01 potential> CASTEP Total time = 3.37 s Energies= -1733.4275710320 -1733.4275710320 mylbfgs> Energy and RMS force= -1733.427571 0.6165937981E-01 after 3 steps, step: 0.23498E-01 potential> CASTEP Total time = 3.61 s Energies= -1733.4401433160 -1733.4401433160 mylbfgs> Energy and RMS force= -1733.440143 0.1150491598 after 4 steps, step: 0.85968E-01 potential> CASTEP Total time = 3.62 s Energies= -1733.4490557730 -1733.4490557730 mylbfgs> Energy and RMS force= -1733.449056 0.1128585600 after 5 steps, step: 0.92559E-01 potential> CASTEP Total time = 3.13 s Energies= -1733.4566436150 -1733.4566436150 mylbfgs> Energy and RMS force= -1733.456644 0.6440687703E-01 after 6 steps, step: 0.13244E-01 potential> CASTEP Total time = 3.37 s Energies= -1733.4664505420 -1733.4664505420 mylbfgs> Energy and RMS force= -1733.466451 0.7942366508E-01 after 7 steps, step: 0.39257E-01 potential> CASTEP Total time = 3.64 s Energies= -1733.4852437160 -1733.4852437160 mylbfgs> Energy and RMS force= -1733.485244 0.1386751625 after 8 steps, step: 0.10076 potential> CASTEP Total time = 3.68 s Energies= -1733.5209450950 -1733.5209450950 mylbfgs> Energy and RMS force= -1733.520945 0.2264230737 after 9 steps, step: 0.20000 potential> CASTEP Total time = 3.58 s Energies= -1733.5601324750 -1733.5601324750 mylbfgs> Energy and RMS force= -1733.560132 0.3218255119 after 10 steps, step: 0.20000 potential> CASTEP Total time = 3.64 s Energies= -1733.5948460750 -1733.5948460750 mylbfgs> Energy and RMS force= -1733.594846 0.4334098429 after 11 steps, step: 0.20000 potential> CASTEP Total time = 3.83 s Energies= -1733.6396088010 -1733.6396088010 mylbfgs> Energy and RMS force= -1733.639609 0.5105924180 after 12 steps, step: 0.20000 potential> CASTEP Total time = 3.37 s Energies= -1733.7506967700 -1733.7506967700 mylbfgs> Energy and RMS force= -1733.750697 0.5364367501 after 13 steps, step: 0.20000 potential> CASTEP Total time = 3.42 s Energies= -1733.9261283260 -1733.9261283260 mylbfgs> Energy and RMS force= -1733.926128 0.5677929996 after 14 steps, step: 0.20000 potential> CASTEP Total time = 3.41 s Energies= -1734.2287032080 -1734.2287032080 mylbfgs> Energy and RMS force= -1734.228703 0.6363090023 after 15 steps, step: 0.20000 potential> CASTEP Total time = 3.48 s Energies= -1734.5343569920 -1734.5343569920 mylbfgs> Energy and RMS force= -1734.534357 0.6421004580 after 16 steps, step: 0.20000 potential> CASTEP Total time = 4.00 s Energies= -1734.8227314110 -1734.8227314110 mylbfgs> Energy and RMS force= -1734.822731 0.8658037155 after 17 steps, step: 0.20000 potential> CASTEP Total time = 3.55 s Energies= -1735.1254584630 -1735.1254584630 mylbfgs> Energy and RMS force= -1735.125458 0.5759090635 after 18 steps, step: 0.20000 potential> CASTEP Total time = 3.15 s Energies= -1735.3838392650 -1735.3838392650 mylbfgs> Energy and RMS force= -1735.383839 0.2190117850 after 19 steps, step: 0.14535 potential> CASTEP Total time = 3.26 s Energies= -1735.4390502060 -1735.4390502060 mylbfgs> Energy and RMS force= -1735.439050 0.1728775275 after 20 steps, step: 0.72733E-01 potential> CASTEP Total time = 3.27 s Energies= -1735.4704679970 -1735.4704679970 mylbfgs> Energy and RMS force= -1735.470468 0.1214392904 after 21 steps, step: 0.55054E-01 potential> CASTEP Total time = 3.21 s Energies= -1735.4932177640 -1735.4932177640 mylbfgs> Energy and RMS force= -1735.493218 0.7509489856E-01 after 22 steps, step: 0.61393E-01 potential> CASTEP Total time = 3.24 s Energies= -1735.5028540970 -1735.5028540970 mylbfgs> Energy and RMS force= -1735.502854 0.8196526407E-01 after 23 steps, step: 0.39639E-01 potential> CASTEP Total time = 3.33 s Energies= -1735.5105865120 -1735.5105865120 mylbfgs> Energy and RMS force= -1735.510587 0.5547715617E-01 after 24 steps, step: 0.34699E-01 potential> CASTEP Total time = 3.30 s Energies= -1735.5145045190 -1735.5145045190 mylbfgs> Energy and RMS force= -1735.514505 0.3595632357E-01 after 25 steps, step: 0.21612E-01 potential> CASTEP Total time = 3.40 s Energies= -1735.5166312750 -1735.5166312750 mylbfgs> Energy and RMS force= -1735.516631 0.3582311698E-01 after 26 steps, step: 0.20027E-01 potential> CASTEP Total time = 3.37 s Energies= -1735.5177860000 -1735.5177860000 mylbfgs> Energy and RMS force= -1735.517786 0.1847758800E-01 after 27 steps, step: 0.12957E-01 potential> CASTEP Total time = 3.01 s Energies= -1735.5182019670 -1735.5182019670 mylbfgs> Energy and RMS force= -1735.518202 0.1260792998E-01 after 28 steps, step: 0.48149E-02 potential> CASTEP Total time = 3.18 s Energies= -1735.5186647140 -1735.5186647140 mylbfgs> Energy and RMS force= -1735.518665 0.1529946753E-01 after 29 steps, step: 0.91200E-02 potential> CASTEP Total time = 3.30 s Energies= -1735.5190632310 -1735.5190632310 mylbfgs> Energy and RMS force= -1735.519063 0.2170126801E-01 after 30 steps, step: 0.13175E-01 potential> CASTEP Total time = 2.92 s Energies= -1735.5195230260 -1735.5195230260 mylbfgs> Energy and RMS force= -1735.519523 0.1477625922E-01 after 31 steps, step: 0.76226E-02 potential> CASTEP Total time = 3.25 s Energies= -1735.5203583930 -1735.5203583930 mylbfgs> Energy and RMS force= -1735.520358 0.1683835626E-01 after 32 steps, step: 0.23820E-01 potential> CASTEP Total time = 3.37 s Energies= -1735.5207317650 -1735.5207317650 mylbfgs> Energy and RMS force= -1735.520732 0.3097344102E-01 after 33 steps, step: 0.19643E-01 potential> CASTEP Total time = 2.93 s Energies= -1735.5212711250 -1735.5212711250 mylbfgs> Energy and RMS force= -1735.521271 0.1954743926E-01 after 34 steps, step: 0.85586E-02 potential> CASTEP Total time = 3.23 s Energies= -1735.5222138140 -1735.5222138140 mylbfgs> Energy and RMS force= -1735.522214 0.1648199831E-01 after 35 steps, step: 0.25578E-01 potential> CASTEP Total time = 3.31 s Energies= -1735.5227416710 -1735.5227416710 mylbfgs> Energy and RMS force= -1735.522742 0.1885143390E-01 after 36 steps, step: 0.16305E-01 potential> CASTEP Total time = 3.31 s Energies= -1735.5235093740 -1735.5235093740 mylbfgs> Energy and RMS force= -1735.523509 0.3710628042E-01 after 37 steps, step: 0.49015E-01 potential> CASTEP Total time = 3.37 s Energies= -1735.5245064460 -1735.5245064460 mylbfgs> Energy and RMS force= -1735.524506 0.1790321773E-01 after 38 steps, step: 0.15542E-01 potential> CASTEP Total time = 3.37 s Energies= -1735.5252674650 -1735.5252674650 mylbfgs> Energy and RMS force= -1735.525267 0.1780314106E-01 after 39 steps, step: 0.17778E-01 potential> CASTEP Total time = 3.23 s Energies= -1735.5258185580 -1735.5258185580 mylbfgs> Energy and RMS force= -1735.525819 0.1664685421E-01 after 40 steps, step: 0.24929E-01 potential> CASTEP Total time = 3.29 s Energies= -1735.5255409600 -1735.5255409600 energy increase: -1735.52581855800 to -1735.52554096000 decreasing step to 0.23467699E-02 potential> CASTEP Total time = 3.31 s Energies= -1735.5259065470 -1735.5259065470 mylbfgs> Energy and RMS force= -1735.525907 0.1327491871E-01 after 41 steps, step: 0.23468E-02 potential> CASTEP Total time = 3.35 s Energies= -1735.5262001870 -1735.5262001870 mylbfgs> Energy and RMS force= -1735.526200 0.9652924168E-02 after 42 steps, step: 0.12688E-01 potential> CASTEP Total time = 2.91 s Energies= -1735.5263943440 -1735.5263943440 mylbfgs> Energy and RMS force= -1735.526394 0.1069906086E-01 after 43 steps, step: 0.88961E-02 potential> CASTEP Total time = 3.32 s Energies= -1735.5263032740 -1735.5263032740 energy increase: -1735.52639434400 to -1735.52630327400 decreasing step to 0.20849236E-02 potential> CASTEP Total time = 3.29 s Energies= -1735.5264620360 -1735.5264620360 mylbfgs> Energy and RMS force= -1735.526462 0.1044307418E-01 after 44 steps, step: 0.20849E-02 potential> CASTEP Total time = 3.31 s Energies= -1735.5267810580 -1735.5267810580 mylbfgs> Energy and RMS force= -1735.526781 0.8666393425E-02 after 45 steps, step: 0.16669E-01 potential> CASTEP Total time = 3.29 s Energies= -1735.5269774560 -1735.5269774560 mylbfgs> Energy and RMS force= -1735.526977 0.9615091350E-02 after 46 steps, step: 0.17796E-01 potential> CASTEP Total time = 3.41 s Energies= -1735.5270731330 -1735.5270731330 mylbfgs> Energy and RMS force= -1735.527073 0.1243468047E-01 after 47 steps, step: 0.13426E-01 potential> CASTEP Total time = 2.97 s Energies= -1735.5271713860 -1735.5271713860 mylbfgs> Energy and RMS force= -1735.527171 0.6833580443E-02 after 48 steps, step: 0.19976E-02 potential> CASTEP Total time = 2.97 s Energies= -1735.5272808040 -1735.5272808040 mylbfgs> Energy and RMS force= -1735.527281 0.7839922938E-02 after 49 steps, step: 0.61187E-02 potential> CASTEP Total time = 3.37 s Energies= -1735.5274187480 -1735.5274187480 mylbfgs> Energy and RMS force= -1735.527419 0.1084365767E-01 after 50 steps, step: 0.97995E-02 potential> CASTEP Total time = 3.21 s Energies= -1735.5278472040 -1735.5278472040 mylbfgs> Energy and RMS force= -1735.527847 0.1879205705E-01 after 51 steps, step: 0.40369E-01 potential> CASTEP Total time = 3.14 s Energies= -1735.5283817150 -1735.5283817150 mylbfgs> Energy and RMS force= -1735.528382 0.2548464328E-01 after 52 steps, step: 0.70402E-01 potential> CASTEP Total time = 3.22 s Energies= -1735.5288892890 -1735.5288892890 mylbfgs> Energy and RMS force= -1735.528889 0.1791339843E-01 after 53 steps, step: 0.36748E-01 potential> CASTEP Total time = 3.43 s Energies= -1735.5297007830 -1735.5297007830 mylbfgs> Energy and RMS force= -1735.529701 0.1943635074E-01 after 54 steps, step: 0.24684E-01 potential> CASTEP Total time = 3.24 s Energies= -1735.5303635790 -1735.5303635790 mylbfgs> Energy and RMS force= -1735.530364 0.2118650384E-01 after 55 steps, step: 0.43528E-01 potential> CASTEP Total time = 3.22 s Energies= -1735.5309209770 -1735.5309209770 mylbfgs> Energy and RMS force= -1735.530921 0.4175455714E-01 after 56 steps, step: 0.83512E-01 potential> CASTEP Total time = 2.92 s Energies= -1735.5318318900 -1735.5318318900 mylbfgs> Energy and RMS force= -1735.531832 0.1649109441E-01 after 57 steps, step: 0.11109E-01 potential> CASTEP Total time = 3.25 s Energies= -1735.5322540240 -1735.5322540240 mylbfgs> Energy and RMS force= -1735.532254 0.1430684137E-01 after 58 steps, step: 0.90200E-02 potential> CASTEP Total time = 3.28 s Energies= -1735.5327607960 -1735.5327607960 mylbfgs> Energy and RMS force= -1735.532761 0.1448049332E-01 after 59 steps, step: 0.20901E-01 potential> CASTEP Total time = 3.25 s Energies= -1735.5321891760 -1735.5321891760 energy increase: -1735.53276079600 to -1735.53218917600 decreasing step to 0.17546760E-02 potential> CASTEP Total time = 3.32 s Energies= -1735.5328703200 -1735.5328703200 mylbfgs> Energy and RMS force= -1735.532870 0.1195162123E-01 after 60 steps, step: 0.17547E-02 potential> CASTEP Total time = 3.40 s Energies= -1735.5332014790 -1735.5332014790 mylbfgs> Energy and RMS force= -1735.533201 0.9003387048E-02 after 61 steps, step: 0.12486E-01 potential> CASTEP Total time = 3.01 s Energies= -1735.5334047860 -1735.5334047860 mylbfgs> Energy and RMS force= -1735.533405 0.1094108069E-01 after 62 steps, step: 0.72985E-02 potential> CASTEP Total time = 3.31 s Energies= -1735.5335843290 -1735.5335843290 mylbfgs> Energy and RMS force= -1735.533584 0.2102370238E-01 after 63 steps, step: 0.16051E-01 potential> CASTEP Total time = 3.05 s Energies= -1735.5338031710 -1735.5338031710 mylbfgs> Energy and RMS force= -1735.533803 0.8476702386E-02 after 64 steps, step: 0.31440E-02 potential> CASTEP Total time = 3.04 s Energies= -1735.5339183370 -1735.5339183370 mylbfgs> Energy and RMS force= -1735.533918 0.6421686305E-02 after 65 steps, step: 0.36470E-02 potential> CASTEP Total time = 2.95 s Energies= -1735.5340164690 -1735.5340164690 mylbfgs> Energy and RMS force= -1735.534016 0.5953622147E-02 after 66 steps, step: 0.57076E-02 potential> CASTEP Total time = 3.32 s Energies= -1735.5339838870 -1735.5339838870 energy increase: -1735.53401646900 to -1735.53398388700 decreasing step to 0.11691674E-02 potential> CASTEP Total time = 2.97 s Energies= -1735.5340393910 -1735.5340393910 mylbfgs> Energy and RMS force= -1735.534039 0.5347508610E-02 after 67 steps, step: 0.11692E-02 potential> CASTEP Total time = 3.05 s Energies= -1735.5341659070 -1735.5341659070 mylbfgs> Energy and RMS force= -1735.534166 0.7664671226E-02 after 68 steps, step: 0.10047E-01 potential> CASTEP Total time = 3.32 s Energies= -1735.5343095650 -1735.5343095650 mylbfgs> Energy and RMS force= -1735.534310 0.9294025590E-02 after 69 steps, step: 0.12752E-01 potential> CASTEP Total time = 3.25 s Energies= -1735.5343501830 -1735.5343501830 mylbfgs> Energy and RMS force= -1735.534350 0.2224267475E-01 after 70 steps, step: 0.27227E-01 potential> CASTEP Total time = 3.02 s Energies= -1735.5345864010 -1735.5345864010 mylbfgs> Energy and RMS force= -1735.534586 0.5755638974E-02 after 71 steps, step: 0.74239E-02 potential> CASTEP Total time = 2.96 s Energies= -1735.5346419650 -1735.5346419650 mylbfgs> Energy and RMS force= -1735.534642 0.4644122630E-02 after 72 steps, step: 0.24478E-02 potential> CASTEP Total time = 3.02 s Energies= -1735.5347125960 -1735.5347125960 mylbfgs> Energy and RMS force= -1735.534713 0.4710768161E-02 after 73 steps, step: 0.56179E-02 potential> CASTEP Total time = 2.94 s Energies= -1735.5346138490 -1735.5346138490 energy increase: -1735.53471259600 to -1735.53461384900 decreasing step to 0.90567761E-03 potential> CASTEP Total time = 3.02 s Energies= -1735.5347278010 -1735.5347278010 mylbfgs> Energy and RMS force= -1735.534728 0.4207509358E-02 after 74 steps, step: 0.90568E-03 potential> CASTEP Total time = 2.91 s Energies= -1735.5347860120 -1735.5347860120 mylbfgs> Energy and RMS force= -1735.534786 0.2530216723E-02 after 75 steps, step: 0.78513E-02 potential> CASTEP Total time = 3.34 s Energies= -1735.5347711750 -1735.5347711750 energy increase: -1735.53478601200 to -1735.53477117500 decreasing step to 0.51691049E-03 potential> CASTEP Total time = 2.95 s Energies= -1735.5347900680 -1735.5347900680 mylbfgs> Energy and RMS force= -1735.534790 0.2512779006E-02 after 76 steps, step: 0.51691E-03 potential> CASTEP Total time = 3.04 s Energies= -1735.5348070740 -1735.5348070740 mylbfgs> Energy and RMS force= -1735.534807 0.1665591987E-02 after 77 steps, step: 0.33645E-02 potential> CASTEP Total time = 3.00 s Energies= -1735.5348156110 -1735.5348156110 mylbfgs> Energy and RMS force= -1735.534816 0.1399820822E-02 after 78 steps, step: 0.15804E-02 potential> CASTEP Total time = 3.06 s Energies= -1735.5348194250 -1735.5348194250 mylbfgs> Energy and RMS force= -1735.534819 0.3935614099E-02 after 79 steps, step: 0.35597E-02 potential> CASTEP Total time = 3.02 s Energies= -1735.5348261280 -1735.5348261280 mylbfgs> Energy and RMS force= -1735.534826 0.1184122038E-02 after 80 steps, step: 0.50455E-03 potential> CASTEP Total time = 2.99 s Energies= -1735.5348272650 -1735.5348272650 mylbfgs> Energy and RMS force= -1735.534827 0.9480453576E-03 after 81 steps, step: 0.30378E-03 potential> CASTEP Total time = 2.97 s Energies= -1735.5348313370 -1735.5348313370 mylbfgs> Energy and RMS force= -1735.534831 0.8522040053E-03 after 82 steps, step: 0.91610E-03 potential> CASTEP Total time = 2.99 s Energies= -1735.5348292660 -1735.5348292660 energy increase: -1735.53483133700 to -1735.53482926600 decreasing step to 0.36667585E-03 potential> CASTEP Total time = 2.95 s Energies= -1735.5348325980 -1735.5348325980 mylbfgs> Energy and RMS force= -1735.534833 0.8345627598E-03 after 83 steps, step: 0.36668E-03 potential> CASTEP Total time = 2.96 s Energies= -1735.5348384490 -1735.5348384490 mylbfgs> Energy and RMS force= -1735.534838 0.1563449711E-02 after 84 steps, step: 0.26819E-02 potential> CASTEP Total time = 2.92 s Energies= -1735.5348442540 -1735.5348442540 mylbfgs> Energy and RMS force= -1735.534844 0.1538478686E-02 after 85 steps, step: 0.24637E-02 potential> CASTEP Total time = 3.28 s Energies= -1735.5348433530 -1735.5348433530 energy increase: -1735.53484425400 to -1735.53484335300 decreasing step to 0.52575428E-03 potential> CASTEP Total time = 2.94 s Energies= -1735.5348456700 -1735.5348456700 mylbfgs> Energy and RMS force= -1735.534846 0.1276047282E-02 after 86 steps, step: 0.52575E-03 potential> CASTEP Total time = 3.09 s Energies= -1735.5348508850 -1735.5348508850 mylbfgs> Energy and RMS force= -1735.534851 0.8899278997E-03 after 87 steps, step: 0.30988E-02 potential> CASTEP Total time = 3.18 s Energies= -1735.5348533200 -1735.5348533200 mylbfgs> Energy and RMS force= -1735.534853 0.1066335626E-02 after 88 steps, step: 0.14475E-02 potential> CASTEP Total time = 3.00 s Energies= -1735.5348544430 -1735.5348544430 mylbfgs> Energy and RMS force= -1735.534854 0.1481664042E-02 after 89 steps, step: 0.15284E-02 potential> CASTEP Total time = 3.00 s Energies= -1735.5348556070 -1735.5348556070 mylbfgs> Energy and RMS force= -1735.534856 0.4517908808E-03 after 90 steps, step: 0.51943E-03 potential> CASTEP Total time = 3.09 s Energies= -1735.5348558570 -1735.5348558570 mylbfgs> Energy and RMS force= -1735.534856 0.4080502420E-03 after 91 steps, step: 0.15327E-03 potential> CASTEP Total time = 3.10 s Energies= -1735.5348564900 -1735.5348564900 mylbfgs> Energy and RMS force= -1735.534856 0.5764402253E-03 after 92 steps, step: 0.41451E-03 potential> CASTEP Total time = 3.07 s Energies= -1735.5348568040 -1735.5348568040 mylbfgs> Energy and RMS force= -1735.534857 0.9832327632E-03 after 93 steps, step: 0.55939E-03 potential> CASTEP Total time = 3.03 s Energies= -1735.5348572290 -1735.5348572290 mylbfgs> Energy and RMS force= -1735.534857 0.4539144560E-03 after 94 steps, step: 0.17458E-03 potential> CASTEP Total time = 3.03 s Energies= -1735.5348576080 -1735.5348576080 mylbfgs> Energy and RMS force= -1735.534858 0.3952446500E-03 after 95 steps, step: 0.40781E-03 potential> CASTEP Total time = 3.02 s Energies= -1735.5348580090 -1735.5348580090 mylbfgs> Energy and RMS force= -1735.534858 0.5121897435E-03 after 96 steps, step: 0.59205E-03 potential> CASTEP Total time = 2.96 s Energies= -1735.5348586400 -1735.5348586400 mylbfgs> Energy and RMS force= -1735.534859 0.7595689567E-03 after 97 steps, step: 0.94582E-03 potential> CASTEP Total time = 2.98 s Energies= -1735.5348594200 -1735.5348594200 mylbfgs> Energy and RMS force= -1735.534859 0.6039260440E-03 after 98 steps, step: 0.13169E-02 potential> CASTEP Total time = 3.01 s Energies= -1735.5348600200 -1735.5348600200 mylbfgs> Energy and RMS force= -1735.534860 0.4144715511E-03 after 99 steps, step: 0.36152E-03 potential> CASTEP Total time = 2.99 s Energies= -1735.5348608380 -1735.5348608380 mylbfgs> Energy and RMS force= -1735.534861 0.4887552216E-03 after 100 steps, step: 0.88511E-03 potential> CASTEP Total time = 3.01 s Energies= -1735.5348610270 -1735.5348610270 mylbfgs> Energy and RMS force= -1735.534861 0.1395524991E-02 after 101 steps, step: 0.78232E-03 potential> CASTEP Total time = 3.00 s Energies= -1735.5348616870 -1735.5348616870 mylbfgs> Energy and RMS force= -1735.534862 0.6243489943E-03 after 102 steps, step: 0.98226E-04 potential> CASTEP Total time = 2.99 s Energies= -1735.5348622600 -1735.5348622600 mylbfgs> Energy and RMS force= -1735.534862 0.3387968910E-03 after 103 steps, step: 0.32490E-03 potential> CASTEP Total time = 3.00 s Energies= -1735.5348627930 -1735.5348627930 mylbfgs> Energy and RMS force= -1735.534863 0.5423728730E-03 after 104 steps, step: 0.64639E-03 potential> CASTEP Total time = 2.97 s Energies= -1735.5348635780 -1735.5348635780 mylbfgs> Energy and RMS force= -1735.534864 0.6695632905E-03 after 105 steps, step: 0.92746E-03 potential> CASTEP Total time = 3.04 s Energies= -1735.5348633910 -1735.5348633910 energy increase: -1735.53486357800 to -1735.53486339100 decreasing step to 0.30854072E-03 potential> CASTEP Total time = 2.91 s Energies= -1735.5348638740 -1735.5348638740 mylbfgs> Energy and RMS force= -1735.534864 0.6376009724E-03 after 106 steps, step: 0.30854E-03 potential> CASTEP Total time = 2.94 s Energies= -1735.5348656080 -1735.5348656080 mylbfgs> Energy and RMS force= -1735.534866 0.7036085559E-03 after 107 steps, step: 0.25763E-02 potential> CASTEP Total time = 2.95 s Energies= -1735.5348677480 -1735.5348677480 mylbfgs> Energy and RMS force= -1735.534868 0.1204123471E-02 after 108 steps, step: 0.28576E-02 potential> CASTEP Total time = 3.20 s Energies= -1735.5348801330 -1735.5348801330 mylbfgs> Energy and RMS force= -1735.534880 0.2021575293E-02 after 109 steps, step: 0.15286E-01 potential> CASTEP Total time = 3.22 s Energies= -1735.5347387000 -1735.5347387000 energy increase: -1735.53488013300 to -1735.53473870000 decreasing step to 0.78436744E-02 potential> CASTEP Total time = 3.25 s Energies= -1735.5348872580 -1735.5348872580 mylbfgs> Energy and RMS force= -1735.534887 0.2576892832E-02 after 110 steps, step: 0.78437E-02 potential> CASTEP Total time = 3.23 s Energies= -1735.5345671760 -1735.5345671760 energy increase: -1735.53488725800 to -1735.53456717600 decreasing step to 0.94113814E-02 potential> CASTEP Total time = 3.21 s Energies= -1735.5348962770 -1735.5348962770 mylbfgs> Energy and RMS force= -1735.534896 0.3162965117E-02 after 111 steps, step: 0.94114E-02 potential> CASTEP Total time = 3.20 s Energies= -1735.5348746060 -1735.5348746060 energy increase: -1735.53489627700 to -1735.53487460600 decreasing step to 0.48919555E-02 potential> CASTEP Total time = 3.29 s Energies= -1735.5349020210 -1735.5349020210 mylbfgs> Energy and RMS force= -1735.534902 0.3451181199E-02 after 112 steps, step: 0.48920E-02 potential> CASTEP Total time = 3.24 s Energies= -1735.5344902040 -1735.5344902040 energy increase: -1735.53490202100 to -1735.53449020400 decreasing step to 0.96824833E-02 potential> CASTEP Total time = 3.20 s Energies= -1735.5349140530 -1735.5349140530 mylbfgs> Energy and RMS force= -1735.534914 0.3958054657E-02 after 113 steps, step: 0.96825E-02 potential> CASTEP Total time = 3.25 s Energies= -1735.5347994310 -1735.5347994310 energy increase: -1735.53491405300 to -1735.53479943100 decreasing step to 0.64969760E-02 potential> CASTEP Total time = 3.23 s Energies= -1735.5349234240 -1735.5349234240 mylbfgs> Energy and RMS force= -1735.534923 0.4292424917E-02 after 114 steps, step: 0.64970E-02 potential> CASTEP Total time = 3.36 s Energies= -1735.5349501270 -1735.5349501270 mylbfgs> Energy and RMS force= -1735.534950 0.8819915155E-02 after 115 steps, step: 0.34177E-01 potential> CASTEP Total time = 3.10 s Energies= -1735.5350069140 -1735.5350069140 mylbfgs> Energy and RMS force= -1735.535007 0.5760843544E-02 after 116 steps, step: 0.17467E-02 potential> CASTEP Total time = 2.94 s Energies= -1735.5350650700 -1735.5350650700 mylbfgs> Energy and RMS force= -1735.535065 0.4488047460E-02 after 117 steps, step: 0.10763E-01 potential> CASTEP Total time = 3.24 s Energies= -1735.5347455940 -1735.5347455940 energy increase: -1735.53506507000 to -1735.53474559400 decreasing step to 0.61890967E-02 potential> CASTEP Total time = 3.16 s Energies= -1735.5350932630 -1735.5350932630 mylbfgs> Energy and RMS force= -1735.535093 0.4784968478E-02 after 118 steps, step: 0.61891E-02 potential> CASTEP Total time = 3.35 s Energies= -1735.5351825730 -1735.5351825730 mylbfgs> Energy and RMS force= -1735.535183 0.6152846767E-02 after 119 steps, step: 0.23416E-01 potential> CASTEP Total time = 3.27 s Energies= -1735.5353412000 -1735.5353412000 mylbfgs> Energy and RMS force= -1735.535341 0.8653777114E-02 after 120 steps, step: 0.27957E-01 potential> CASTEP Total time = 3.23 s Energies= -1735.5353436820 -1735.5353436820 mylbfgs> Energy and RMS force= -1735.535344 0.2456451567E-01 after 121 steps, step: 0.65910E-01 potential> CASTEP Total time = 3.37 s Energies= -1735.5356588360 -1735.5356588360 mylbfgs> Energy and RMS force= -1735.535659 0.6825063614E-02 after 122 steps, step: 0.22303E-01 potential> CASTEP Total time = 3.03 s Energies= -1735.5357122560 -1735.5357122560 mylbfgs> Energy and RMS force= -1735.535712 0.5884487517E-02 after 123 steps, step: 0.59545E-02 potential> CASTEP Total time = 3.37 s Energies= -1735.5359075310 -1735.5359075310 mylbfgs> Energy and RMS force= -1735.535908 0.1130784764E-01 after 124 steps, step: 0.16257E-01 potential> CASTEP Total time = 3.22 s Energies= -1735.5360779030 -1735.5360779030 mylbfgs> Energy and RMS force= -1735.536078 0.1329707518E-01 after 125 steps, step: 0.40891E-01 potential> CASTEP Total time = 3.37 s Energies= -1735.5362087130 -1735.5362087130 mylbfgs> Energy and RMS force= -1735.536209 0.7889352001E-02 after 126 steps, step: 0.16945E-01 potential> CASTEP Total time = 3.28 s Energies= -1735.5363229760 -1735.5363229760 mylbfgs> Energy and RMS force= -1735.536323 0.7370447635E-02 after 127 steps, step: 0.20455E-01 potential> CASTEP Total time = 2.92 s Energies= -1735.5364388640 -1735.5364388640 mylbfgs> Energy and RMS force= -1735.536439 0.8345195224E-02 after 128 steps, step: 0.11157E-01 potential> CASTEP Total time = 3.27 s Energies= -1735.5365975160 -1735.5365975160 mylbfgs> Energy and RMS force= -1735.536598 0.1025407317E-01 after 129 steps, step: 0.22671E-01 potential> CASTEP Total time = 2.99 s Energies= -1735.5367029600 -1735.5367029600 mylbfgs> Energy and RMS force= -1735.536703 0.8000497485E-02 after 130 steps, step: 0.85096E-02 potential> CASTEP Total time = 2.97 s Energies= -1735.5367508720 -1735.5367508720 mylbfgs> Energy and RMS force= -1735.536751 0.4234035112E-02 after 131 steps, step: 0.49440E-02 potential> CASTEP Total time = 2.95 s Energies= -1735.5367672720 -1735.5367672720 mylbfgs> Energy and RMS force= -1735.536767 0.3276245056E-02 after 132 steps, step: 0.11835E-02 potential> CASTEP Total time = 2.96 s Energies= -1735.5368046700 -1735.5368046700 mylbfgs> Energy and RMS force= -1735.536805 0.3905408856E-02 after 133 steps, step: 0.61041E-02 potential> CASTEP Total time = 3.28 s Energies= -1735.5368312820 -1735.5368312820 mylbfgs> Energy and RMS force= -1735.536831 0.5133884657E-02 after 134 steps, step: 0.83755E-02 potential> CASTEP Total time = 2.99 s Energies= -1735.5368493220 -1735.5368493220 mylbfgs> Energy and RMS force= -1735.536849 0.3849943073E-02 after 135 steps, step: 0.51868E-02 potential> CASTEP Total time = 2.96 s Energies= -1735.5368638490 -1735.5368638490 mylbfgs> Energy and RMS force= -1735.536864 0.3151590604E-02 after 136 steps, step: 0.11779E-02 potential> CASTEP Total time = 3.34 s Energies= -1735.5369007860 -1735.5369007860 mylbfgs> Energy and RMS force= -1735.536901 0.4697000284E-02 after 137 steps, step: 0.96831E-02 potential> CASTEP Total time = 2.94 s Energies= -1735.5369088290 -1735.5369088290 mylbfgs> Energy and RMS force= -1735.536909 0.6046791987E-02 after 138 steps, step: 0.83666E-02 potential> CASTEP Total time = 2.97 s Energies= -1735.5369266830 -1735.5369266830 mylbfgs> Energy and RMS force= -1735.536927 0.2176542365E-02 after 139 steps, step: 0.12351E-02 potential> CASTEP Total time = 2.99 s Energies= -1735.5369344020 -1735.5369344020 mylbfgs> Energy and RMS force= -1735.536934 0.1386003848E-02 after 140 steps, step: 0.21137E-02 potential> CASTEP Total time = 3.40 s Energies= -1735.5369403480 -1735.5369403480 mylbfgs> Energy and RMS force= -1735.536940 0.1801246790E-02 after 141 steps, step: 0.38247E-02 potential> CASTEP Total time = 2.93 s Energies= -1735.5369426840 -1735.5369426840 mylbfgs> Energy and RMS force= -1735.536943 0.2875332155E-02 after 142 steps, step: 0.39517E-02 potential> CASTEP Total time = 3.00 s Energies= -1735.5369461820 -1735.5369461820 mylbfgs> Energy and RMS force= -1735.536946 0.9987750831E-03 after 143 steps, step: 0.47138E-03 potential> CASTEP Total time = 2.97 s Energies= -1735.5369475200 -1735.5369475200 mylbfgs> Energy and RMS force= -1735.536948 0.6271961416E-03 after 144 steps, step: 0.33764E-03 potential> CASTEP Total time = 3.04 s Energies= -1735.5369482780 -1735.5369482780 mylbfgs> Energy and RMS force= -1735.536948 0.5270246674E-03 after 145 steps, step: 0.46792E-03 potential> CASTEP Total time = 3.03 s Energies= -1735.5369482620 -1735.5369482620 energy increase: -1735.53694827800 to -1735.53694826200 decreasing step to 0.56630299E-04 potential> CASTEP Total time = 2.98 s Energies= -1735.5369484080 -1735.5369484080 mylbfgs> Energy and RMS force= -1735.536948 0.4823294172E-03 after 146 steps, step: 0.56630E-04 potential> CASTEP Total time = 3.01 s Energies= -1735.5369490650 -1735.5369490650 mylbfgs> Energy and RMS force= -1735.536949 0.3456105708E-03 after 147 steps, step: 0.51119E-03 potential> CASTEP Total time = 3.01 s Energies= -1735.5369493880 -1735.5369493880 mylbfgs> Energy and RMS force= -1735.536949 0.2580180872E-03 after 148 steps, step: 0.31661E-03 potential> CASTEP Total time = 3.04 s Energies= -1735.5369492840 -1735.5369492840 energy increase: -1735.53694938800 to -1735.53694928400 decreasing step to 0.28812952E-04 potential> CASTEP Total time = 3.01 s Energies= -1735.5369494250 -1735.5369494250 mylbfgs> Energy and RMS force= -1735.536949 0.1785170393E-03 after 149 steps, step: 0.28813E-04 mylbfgs> Diagonal inverse Hessian elements are now 0.0526970089 mylbfgs> Final energy is -1735.5369494250001 Minus side of path: 150 steps. Energy= -1735.536949 time= 0.87 path> number of entries in EofS file= 279 Frames will be dumped to path.xyz with probability 1.0000/ 1.0000 steps on the plus/minus sides Transition state will be frame number 129 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -1736.2755667 2.9239 -1733.3516318 2.1853 -1735.5369494 8.621 4.115 2.026 9.871 Elapsed time= 1.85 OPTIM> # of energy calls= 48 time= 0.24 %= 12.9 OPTIM> # of energy+gradient calls= 303 time= 1.50 %= 81.0 OPTIM> # of energy+gradient+Hessian calls= 0 time= 0.00 %= 0.0