element(s): ['C', 'O'] AFLOW prototype label: AB_cP8_198_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6402', '0.45400088', '0.57106038'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.45400088 0.45400088 0.45400088] [0.57106038 0.57106038 0.57106038]] spacegroup = 198 cell = [[5.6402, 0, 0], [0, 5.6402, 0], [0, 0, 5.6402]] ========================================= Step Time Energy fmax BFGS: 0 12:35:29 137.319187 586.161894 BFGS: 1 12:35:29 7.802229 146.015755 BFGS: 2 12:35:29 -7.864700 87.758426 BFGS: 3 12:35:30 -18.959512 41.200148 BFGS: 4 12:35:30 -23.367045 17.487273 BFGS: 5 12:35:30 -24.664556 6.727405 BFGS: 6 12:35:30 -24.947877 2.131717 BFGS: 7 12:35:30 -25.001558 0.591550 BFGS: 8 12:35:30 -25.040457 0.834064 BFGS: 9 12:35:31 -25.124170 1.700368 BFGS: 10 12:35:31 -25.207904 2.392082 BFGS: 11 12:35:31 -25.296344 2.897181 BFGS: 12 12:35:31 -25.371311 3.506895 BFGS: 13 12:35:31 -25.488037 3.661367 BFGS: 14 12:35:31 -25.633835 3.592061 BFGS: 15 12:35:32 -25.795012 3.438143 BFGS: 16 12:35:32 -25.966082 3.251319 BFGS: 17 12:35:32 -26.146111 3.053508 BFGS: 18 12:35:32 -26.338648 2.834821 BFGS: 19 12:35:32 -26.539442 2.609271 BFGS: 20 12:35:32 -26.746675 2.408126 BFGS: 21 12:35:33 -26.961795 2.223866 BFGS: 22 12:35:33 -27.185893 2.052237 BFGS: 23 12:35:33 -27.419897 2.065342 BFGS: 24 12:35:33 -27.664674 2.108293 BFGS: 25 12:35:34 -27.921076 2.157202 BFGS: 26 12:35:34 -28.189974 2.212223 BFGS: 27 12:35:34 -28.472600 2.294425 BFGS: 28 12:35:34 -28.772873 2.362199 BFGS: 29 12:35:34 -29.088545 2.437789 BFGS: 30 12:35:35 -29.420741 2.521048 BFGS: 31 12:35:35 -29.770608 2.612118 BFGS: 32 12:35:35 -30.139341 2.711298 BFGS: 33 12:35:35 -30.528205 2.818978 BFGS: 34 12:35:36 -30.938543 2.935619 BFGS: 35 12:35:36 -31.372079 3.079521 BFGS: 36 12:35:36 -31.833273 3.217713 BFGS: 37 12:35:36 -32.320812 3.366350 BFGS: 38 12:35:37 -32.838491 3.545002 BFGS: 39 12:35:37 -33.387013 3.717190 BFGS: 40 12:35:37 -33.967731 3.902867 BFGS: 41 12:35:37 -34.583748 4.125973 BFGS: 42 12:35:38 -35.239461 4.362376 BFGS: 43 12:35:38 -35.938258 4.595582 BFGS: 44 12:35:38 -36.679577 4.846165 BFGS: 45 12:35:38 -37.466391 5.115254 BFGS: 46 12:35:39 -38.303950 5.426244 BFGS: 47 12:35:39 -39.195311 5.737568 BFGS: 48 12:35:39 -40.145793 6.094505 BFGS: 49 12:35:39 -41.157976 6.478384 BFGS: 50 12:35:40 -42.237827 6.866828 BFGS: 51 12:35:40 -43.387288 7.283371 BFGS: 52 12:35:40 -44.611433 7.730208 BFGS: 53 12:35:41 -45.917703 8.258402 BFGS: 54 12:35:41 -47.314442 8.773302 BFGS: 55 12:35:41 -48.806100 9.350694 BFGS: 56 12:35:42 -50.397663 9.943327 BFGS: 57 12:35:42 -52.096792 10.602140 BFGS: 58 12:35:42 -53.914866 11.311897 BFGS: 59 12:35:43 -55.859478 12.048303 BFGS: 60 12:35:43 -57.937258 12.839186 BFGS: 61 12:35:44 -60.157954 13.687831 BFGS: 62 12:35:44 -62.535478 14.623762 BFGS: 63 12:35:44 -65.085432 15.657214 BFGS: 64 12:35:45 -67.816126 16.761320 BFGS: 65 12:35:45 -70.743634 17.943930 BFGS: 66 12:35:46 -73.881500 19.149606 BFGS: 67 12:35:46 -77.238427 20.439180 BFGS: 68 12:35:47 -80.831901 21.869238 BFGS: 69 12:35:47 -84.677313 23.338028 BFGS: 70 12:35:48 -88.788742 24.901357 BFGS: 71 12:35:48 -93.182065 26.561003 BFGS: 72 12:35:49 -97.880445 28.375332 BFGS: 73 12:35:49 -102.895886 30.260098 BFGS: 74 12:35:49 -108.252530 32.272049 BFGS: 75 12:35:50 -113.955133 34.316904 BFGS: 76 12:35:50 -120.019023 36.447111 BFGS: 77 12:35:51 -126.467172 38.763778 BFGS: 78 12:35:51 -133.298413 41.026179 BFGS: 79 12:35:52 -140.522240 43.358173 BFGS: 80 12:35:52 -148.137133 45.687667 BFGS: 81 12:35:53 -156.141726 47.990462 BFGS: 82 12:35:53 -164.516086 50.290392 BFGS: 83 12:35:54 -173.260356 52.379064 BFGS: 84 12:35:54 -182.335882 54.300943 BFGS: 85 12:35:55 -191.718651 55.952698 BFGS: 86 12:35:56 -201.367121 57.197628 BFGS: 87 12:35:56 -211.181931 57.698135 BFGS: 88 12:35:57 -220.641560 56.376822 BFGS: 89 12:35:57 -230.083747 54.478930 BFGS: 90 12:35:58 -238.948942 50.752696 BFGS: 91 12:35:59 -246.771247 44.405857 BFGS: 92 12:35:59 -253.176977 34.995363 BFGS: 93 12:36:00 -258.553249 33.668509 BFGS: 94 12:36:01 -263.395414 38.304188 BFGS: 95 12:36:02 -267.024485 47.218350 BFGS: 96 12:36:03 -270.253454 57.510276 BFGS: 97 12:36:03 -274.698962 74.159376 BFGS: 98 12:36:04 -278.859043 88.016460 BFGS: 99 12:36:05 -283.609867 97.459574 BFGS: 100 12:36:06 -289.120504 102.529194 BFGS: 101 12:36:07 -295.291939 103.256461 BFGS: 102 12:36:08 -302.047836 99.407901 BFGS: 103 12:36:09 -309.427547 90.525479 BFGS: 104 12:36:09 -317.777261 75.511709 BFGS: 105 12:36:10 -328.293111 51.005150 BFGS: 106 12:36:11 -337.936143 28.920913 BFGS: 107 12:36:12 -343.589781 17.781245 BFGS: 108 12:36:13 -347.315966 7.575519 BFGS: 109 12:36:14 -348.046230 5.522917 BFGS: 110 12:36:14 -348.272605 1.568888 BFGS: 111 12:36:15 -348.283696 0.790791 BFGS: 112 12:36:16 -348.286071 0.217823 BFGS: 113 12:36:17 -348.286423 0.049126 BFGS: 114 12:36:18 -348.286440 0.003358 BFGS: 115 12:36:19 -348.286440 0.000324 BFGS: 116 12:36:20 -348.286440 0.000007 BFGS: 117 12:36:21 -348.286440 0.000000 BFGS: 118 12:36:21 -348.286440 0.000000 Minimization converged after 118 steps. Maximum force component: 2.209117769525118e-09 eV/Angstrom Maximum stress component: 5.5036355265802516e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.34632926 0.34632926 0.34632926] [0.15367074 0.65367074 0.84632926] [0.65367074 0.84632926 0.15367074] [0.84632926 0.15367074 0.65367074] [0.6528912 0.6528912 0.6528912 ] [0.8471088 0.3471088 0.1528912 ] [0.3471088 0.1528912 0.8471088 ] [0.1528912 0.8471088 0.3471088 ]] cellpar = Cell([2.5259280274917755, 2.5259280274917755, 2.5259280274917755]) forces = [[ 8.35308502e-11 8.35308502e-11 8.35308502e-11] [-8.35308502e-11 -8.35308502e-11 8.35308502e-11] [-8.35308502e-11 8.35308502e-11 -8.35308502e-11] [ 8.35308502e-11 -8.35308502e-11 -8.35308502e-11] [-2.20911777e-09 -2.20911777e-09 -2.20911777e-09] [ 2.20911777e-09 2.20911777e-09 -2.20911777e-09] [ 2.20911777e-09 -2.20911777e-09 2.20911777e-09] [-2.20911777e-09 2.20911777e-09 2.20911777e-09]] stress = [-5.50363553e-11 -5.50363553e-11 -5.50363553e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -43.535805042953854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0