element(s): ['C', 'O'] AFLOW prototype label: AB2_oP24_19_2a_4a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9925', '1.7008641', '1.7889793', '0.50569647', '0.81728322', '0.41739587', '0.55850285', '0.69200965', '0.085166902', '0.82945764', '0.50568715', '0.58338846', '0.67811818', '0.77858844', '0.25137073', '0.25761526', '0.67061924', '0.44218739', '0.71709881', '0.78938876', '0.9352991'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.50569647 0.81728322 0.41739587] [0.55850285 0.69200965 0.0851669 ] [0.82945764 0.50568715 0.58338846] [0.67811818 0.77858844 0.25137073] [0.25761526 0.67061924 0.44218739] [0.71709881 0.78938876 0.9352991 ]] spacegroup = 19 cell = [[3.9925, 0, 0], [0, 6.7907, 0], [0, 0, 7.1425]] ========================================= Step Time Energy fmax BFGS: 0 14:29:31 -125.227694 21.667163 BFGS: 1 14:29:32 -131.652043 6.800054 BFGS: 2 14:29:32 -132.687765 8.846518 BFGS: 3 14:29:32 -132.506082 9.533471 BFGS: 4 14:29:33 -133.296041 5.323520 BFGS: 5 14:29:33 -133.405401 4.771577 BFGS: 6 14:29:33 -133.962995 1.517484 BFGS: 7 14:29:33 -134.103283 1.153932 BFGS: 8 14:29:34 -134.188039 1.504382 BFGS: 9 14:29:34 -134.268769 0.657395 BFGS: 10 14:29:34 -134.310251 0.620473 BFGS: 11 14:29:35 -134.332354 0.476095 BFGS: 12 14:29:35 -134.360332 0.397693 BFGS: 13 14:29:36 -134.391354 0.375007 BFGS: 14 14:29:36 -134.420797 0.337547 BFGS: 15 14:29:36 -134.446481 0.317404 BFGS: 16 14:29:36 -134.471287 0.245013 BFGS: 17 14:29:36 -134.481582 0.169791 BFGS: 18 14:29:37 -134.490623 0.226403 BFGS: 19 14:29:37 -134.499140 0.299885 BFGS: 20 14:29:37 -134.508944 0.285836 BFGS: 21 14:29:38 -134.515570 0.161470 BFGS: 22 14:29:38 -134.518585 0.070236 BFGS: 23 14:29:39 -134.519927 0.077041 BFGS: 24 14:29:39 -134.520870 0.090419 BFGS: 25 14:29:39 -134.521651 0.070293 BFGS: 26 14:29:40 -134.522021 0.031831 BFGS: 27 14:29:41 -134.522144 0.026680 BFGS: 28 14:29:41 -134.522218 0.025733 BFGS: 29 14:29:41 -134.522314 0.026820 BFGS: 30 14:29:41 -134.522428 0.031021 BFGS: 31 14:29:42 -134.522561 0.030114 BFGS: 32 14:29:42 -134.522721 0.028822 BFGS: 33 14:29:42 -134.522920 0.029359 BFGS: 34 14:29:43 -134.523102 0.026953 BFGS: 35 14:29:43 -134.523188 0.012218 BFGS: 36 14:29:43 -134.523204 0.003036 BFGS: 37 14:29:43 -134.523204 0.001139 BFGS: 38 14:29:44 -134.523203 0.000901 BFGS: 39 14:29:44 -134.523203 0.000930 BFGS: 40 14:29:44 -134.523201 0.001341 BFGS: 41 14:29:45 -134.523201 0.002088 BFGS: 42 14:29:45 -134.523203 0.002560 BFGS: 43 14:29:46 -134.523205 0.002125 BFGS: 44 14:29:46 -134.523206 0.000943 BFGS: 45 14:29:47 -134.523206 0.000219 BFGS: 46 14:29:47 -134.523206 0.000109 BFGS: 47 14:29:48 -134.523206 0.000064 BFGS: 48 14:29:48 -134.523206 0.000072 BFGS: 49 14:29:49 -134.523206 0.000076 BFGS: 50 14:29:49 -134.523206 0.000085 BFGS: 51 14:29:49 -134.523206 0.000135 BFGS: 52 14:29:50 -134.523206 0.000150 BFGS: 53 14:29:50 -134.523206 0.000098 BFGS: 54 14:29:50 -134.523206 0.000028 BFGS: 55 14:29:51 -134.523206 0.000002 BFGS: 56 14:29:51 -134.523206 0.000001 BFGS: 57 14:29:51 -134.523206 0.000000 BFGS: 58 14:29:52 -134.523206 0.000000 BFGS: 59 14:29:52 -134.523206 0.000000 BFGS: 60 14:29:52 -134.523206 0.000000 Minimization converged after 60 steps. Maximum force component: 2.9068253429884335e-09 eV/Angstrom Maximum stress component: 1.3092331702079782e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.50266833 0.82326722 0.4153281 ] [0.99733167 0.17673278 0.9153281 ] [0.49733167 0.32326722 0.0846719 ] [0.00266833 0.67673278 0.5846719 ] [0.55324032 0.69873694 0.08416204] [0.94675968 0.30126306 0.58416204] [0.44675968 0.19873694 0.41583796] [0.05324032 0.80126306 0.91583796] [0.82261928 0.49664183 0.58869601] [0.67738072 0.50335817 0.08869601] [0.17738072 0.99664183 0.91130399] [0.32261928 0.00335817 0.41130399] [0.673288 0.79698685 0.24503134] [0.826712 0.20301315 0.74503134] [0.326712 0.29698685 0.25496866] [0.173288 0.70301315 0.75496866] [0.25809148 0.67122625 0.44340974] [0.24190852 0.32877375 0.94340974] [0.74190852 0.17122625 0.05659026] [0.75809148 0.82877375 0.55659026] [0.69804652 0.79519839 0.92633425] [0.80195348 0.20480161 0.42633425] [0.30195348 0.29519839 0.57366575] [0.19804652 0.70480161 0.07366575]] cellpar = Cell([3.987136403356635, 6.910586326140299, 7.334502474700354]) forces = [[ 4.74669591e-10 5.23958481e-10 -8.73592961e-10] [-4.74669591e-10 -5.23958481e-10 -8.73592961e-10] [-4.74669591e-10 5.23958481e-10 8.73592961e-10] [ 4.74669591e-10 -5.23958481e-10 8.73592961e-10] [ 2.90682534e-09 -1.89481584e-10 2.79096328e-09] [-2.90682534e-09 1.89481584e-10 2.79096328e-09] [-2.90682534e-09 -1.89481584e-10 -2.79096328e-09] [ 2.90682534e-09 1.89481584e-10 -2.79096328e-09] [ 1.36045619e-09 -3.76546497e-10 -5.54784161e-10] [-1.36045619e-09 3.76546497e-10 -5.54784161e-10] [-1.36045619e-09 -3.76546497e-10 5.54784161e-10] [ 1.36045619e-09 3.76546497e-10 5.54784161e-10] [-2.66417976e-09 -1.57977833e-09 -7.97575694e-10] [ 2.66417976e-09 1.57977833e-09 -7.97575694e-10] [ 2.66417976e-09 -1.57977833e-09 7.97575694e-10] [-2.66417976e-09 1.57977833e-09 7.97575694e-10] [ 6.81159772e-10 -5.47308341e-10 -1.86840930e-09] [-6.81159772e-10 5.47308341e-10 -1.86840930e-09] [-6.81159772e-10 -5.47308341e-10 1.86840930e-09] [ 6.81159772e-10 5.47308341e-10 1.86840930e-09] [-1.38786042e-09 -5.05098870e-10 8.54559833e-10] [ 1.38786042e-09 5.05098870e-10 8.54559833e-10] [ 1.38786042e-09 -5.05098870e-10 -8.54559833e-10] [-1.38786042e-09 5.05098870e-10 -8.54559833e-10]] stress = [1.01068017e-10 1.30923317e-10 2.08772920e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.512747743128878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0