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 15:36:10 -125.227694 21.667163 BFGS: 1 15:36:10 -131.652043 6.800054 BFGS: 2 15:36:10 -132.687765 8.846518 BFGS: 3 15:36:10 -132.506082 9.533471 BFGS: 4 15:36:10 -133.296041 5.323520 BFGS: 5 15:36:10 -133.405401 4.771577 BFGS: 6 15:36:10 -133.962995 1.517484 BFGS: 7 15:36:10 -134.103283 1.153932 BFGS: 8 15:36:10 -134.188039 1.504382 BFGS: 9 15:36:10 -134.268769 0.657395 BFGS: 10 15:36:10 -134.310251 0.620473 BFGS: 11 15:36:10 -134.332354 0.476095 BFGS: 12 15:36:10 -134.360332 0.397693 BFGS: 13 15:36:11 -134.391354 0.375007 BFGS: 14 15:36:11 -134.420797 0.337547 BFGS: 15 15:36:11 -134.446481 0.317404 BFGS: 16 15:36:11 -134.471287 0.245013 BFGS: 17 15:36:11 -134.481582 0.169791 BFGS: 18 15:36:11 -134.490623 0.226403 BFGS: 19 15:36:11 -134.499140 0.299885 BFGS: 20 15:36:11 -134.508944 0.285836 BFGS: 21 15:36:11 -134.515570 0.161470 BFGS: 22 15:36:11 -134.518585 0.070236 BFGS: 23 15:36:11 -134.519927 0.077041 BFGS: 24 15:36:11 -134.520870 0.090419 BFGS: 25 15:36:11 -134.521651 0.070293 BFGS: 26 15:36:12 -134.522021 0.031831 BFGS: 27 15:36:12 -134.522144 0.026680 BFGS: 28 15:36:12 -134.522218 0.025733 BFGS: 29 15:36:12 -134.522314 0.026820 BFGS: 30 15:36:12 -134.522428 0.031021 BFGS: 31 15:36:12 -134.522561 0.030114 BFGS: 32 15:36:13 -134.522721 0.028822 BFGS: 33 15:36:13 -134.522920 0.029359 BFGS: 34 15:36:13 -134.523102 0.026953 BFGS: 35 15:36:13 -134.523188 0.012218 BFGS: 36 15:36:14 -134.523204 0.003036 BFGS: 37 15:36:14 -134.523204 0.001139 BFGS: 38 15:36:14 -134.523203 0.000901 BFGS: 39 15:36:14 -134.523203 0.000930 BFGS: 40 15:36:14 -134.523201 0.001341 BFGS: 41 15:36:14 -134.523201 0.002088 BFGS: 42 15:36:14 -134.523203 0.002560 BFGS: 43 15:36:14 -134.523205 0.002125 BFGS: 44 15:36:14 -134.523206 0.000943 BFGS: 45 15:36:14 -134.523206 0.000219 BFGS: 46 15:36:15 -134.523206 0.000109 BFGS: 47 15:36:15 -134.523206 0.000064 BFGS: 48 15:36:15 -134.523206 0.000072 BFGS: 49 15:36:15 -134.523206 0.000076 BFGS: 50 15:36:15 -134.523206 0.000085 BFGS: 51 15:36:15 -134.523206 0.000135 BFGS: 52 15:36:15 -134.523206 0.000150 BFGS: 53 15:36:15 -134.523206 0.000098 BFGS: 54 15:36:15 -134.523206 0.000028 BFGS: 55 15:36:15 -134.523206 0.000002 BFGS: 56 15:36:15 -134.523206 0.000001 BFGS: 57 15:36:15 -134.523206 0.000000 BFGS: 58 15:36:15 -134.523206 0.000000 BFGS: 59 15:36:15 -134.523206 0.000000 BFGS: 60 15:36:15 -134.523206 0.000000 BFGS: 61 15:36:16 -134.523206 0.000000 Minimization converged after 61 steps. Maximum force component: 9.086931276903997e-09 eV/Angstrom Maximum stress component: 4.812622254829195e-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([3.987136403377167, 6.910586326172515, 7.334502474889816]) forces = [[ 1.58504067e-09 -3.09675380e-09 -2.71974973e-10] [-1.58504067e-09 3.09675380e-09 -2.71974973e-10] [-1.58504067e-09 -3.09675380e-09 2.71974973e-10] [ 1.58504067e-09 3.09675380e-09 2.71974973e-10] [-1.83563860e-10 4.14163494e-09 -2.28015560e-09] [ 1.83563860e-10 -4.14163494e-09 -2.28015560e-09] [ 1.83563860e-10 4.14163494e-09 2.28015560e-09] [-1.83563860e-10 -4.14163494e-09 2.28015560e-09] [-9.08693128e-09 1.85426045e-09 1.35778472e-09] [ 9.08693128e-09 -1.85426045e-09 1.35778472e-09] [ 9.08693128e-09 1.85426045e-09 -1.35778472e-09] [-9.08693128e-09 -1.85426045e-09 -1.35778472e-09] [ 5.88665190e-09 1.77786970e-09 -6.39190086e-11] [-5.88665190e-09 -1.77786970e-09 -6.39190086e-11] [-5.88665190e-09 1.77786970e-09 6.39190086e-11] [ 5.88665190e-09 -1.77786970e-09 6.39190086e-11] [ 3.10540777e-10 -5.86623155e-09 -5.20363676e-09] [-3.10540777e-10 5.86623155e-09 -5.20363676e-09] [-3.10540777e-10 -5.86623155e-09 5.20363676e-09] [ 3.10540777e-10 5.86623155e-09 5.20363676e-09] [-6.48277433e-09 4.26832121e-09 -6.09792728e-09] [ 6.48277433e-09 -4.26832121e-09 -6.09792728e-09] [ 6.48277433e-09 4.26832121e-09 6.09792728e-09] [-6.48277433e-09 -4.26832121e-09 6.09792728e-09]] stress = [-4.71090173e-10 -4.81262225e-10 -4.22096049e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.512747743108414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0