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 15:22:47 137.319187 586.1619 BFGS: 1 15:22:47 7.802229 146.0158 BFGS: 2 15:22:47 -7.864700 87.7584 BFGS: 3 15:22:47 -18.959512 41.2001 BFGS: 4 15:22:47 -23.367045 17.4873 BFGS: 5 15:22:47 -24.664556 6.7274 BFGS: 6 15:22:47 -24.947877 2.1317 BFGS: 7 15:22:47 -25.001558 0.5916 BFGS: 8 15:22:47 -25.040457 0.8341 BFGS: 9 15:22:47 -25.124170 1.7004 BFGS: 10 15:22:47 -25.207904 2.3921 BFGS: 11 15:22:47 -25.296344 2.8972 BFGS: 12 15:22:47 -25.371311 3.5069 BFGS: 13 15:22:47 -25.488037 3.6614 BFGS: 14 15:22:47 -25.633835 3.5921 BFGS: 15 15:22:47 -25.795012 3.4381 BFGS: 16 15:22:47 -25.966082 3.2513 BFGS: 17 15:22:47 -26.146111 3.0535 BFGS: 18 15:22:47 -26.338648 2.8348 BFGS: 19 15:22:47 -26.539442 2.6093 BFGS: 20 15:22:47 -26.746675 2.4081 BFGS: 21 15:22:47 -26.961795 2.2239 BFGS: 22 15:22:47 -27.185893 2.0522 BFGS: 23 15:22:47 -27.419897 2.0653 BFGS: 24 15:22:47 -27.664674 2.1083 BFGS: 25 15:22:47 -27.921076 2.1572 BFGS: 26 15:22:47 -28.189974 2.2122 BFGS: 27 15:22:47 -28.472600 2.2944 BFGS: 28 15:22:47 -28.772873 2.3622 BFGS: 29 15:22:47 -29.088545 2.4378 BFGS: 30 15:22:47 -29.420741 2.5210 BFGS: 31 15:22:47 -29.770608 2.6121 BFGS: 32 15:22:47 -30.139341 2.7113 BFGS: 33 15:22:47 -30.528205 2.8190 BFGS: 34 15:22:48 -30.938543 2.9356 BFGS: 35 15:22:48 -31.372079 3.0795 BFGS: 36 15:22:48 -31.833273 3.2177 BFGS: 37 15:22:48 -32.320812 3.3663 BFGS: 38 15:22:48 -32.838491 3.5450 BFGS: 39 15:22:48 -33.387013 3.7172 BFGS: 40 15:22:48 -33.967731 3.9029 BFGS: 41 15:22:48 -34.583748 4.1260 BFGS: 42 15:22:48 -35.239461 4.3624 BFGS: 43 15:22:48 -35.938258 4.5956 BFGS: 44 15:22:48 -36.679577 4.8462 BFGS: 45 15:22:48 -37.466391 5.1153 BFGS: 46 15:22:48 -38.303950 5.4262 BFGS: 47 15:22:48 -39.195311 5.7376 BFGS: 48 15:22:48 -40.145793 6.0945 BFGS: 49 15:22:48 -41.157976 6.4784 BFGS: 50 15:22:48 -42.237827 6.8668 BFGS: 51 15:22:48 -43.387288 7.2834 BFGS: 52 15:22:48 -44.611433 7.7302 BFGS: 53 15:22:48 -45.917703 8.2584 BFGS: 54 15:22:48 -47.314442 8.7733 BFGS: 55 15:22:48 -48.806100 9.3507 BFGS: 56 15:22:48 -50.397663 9.9433 BFGS: 57 15:22:48 -52.096792 10.6021 BFGS: 58 15:22:48 -53.914866 11.3119 BFGS: 59 15:22:48 -55.859478 12.0483 BFGS: 60 15:22:48 -57.937258 12.8392 BFGS: 61 15:22:48 -60.157954 13.6878 BFGS: 62 15:22:48 -62.535478 14.6238 BFGS: 63 15:22:48 -65.085432 15.6572 BFGS: 64 15:22:48 -67.816126 16.7613 BFGS: 65 15:22:48 -70.743634 17.9439 BFGS: 66 15:22:48 -73.881500 19.1496 BFGS: 67 15:22:49 -77.238427 20.4392 BFGS: 68 15:22:49 -80.831901 21.8692 BFGS: 69 15:22:49 -84.677313 23.3380 BFGS: 70 15:22:49 -88.788742 24.9014 BFGS: 71 15:22:49 -93.182065 26.5610 BFGS: 72 15:22:49 -97.880445 28.3753 BFGS: 73 15:22:49 -102.895886 30.2601 BFGS: 74 15:22:49 -108.252530 32.2720 BFGS: 75 15:22:49 -113.955133 34.3169 BFGS: 76 15:22:49 -120.019023 36.4471 BFGS: 77 15:22:49 -126.467172 38.7638 BFGS: 78 15:22:49 -133.298413 41.0262 BFGS: 79 15:22:49 -140.522240 43.3582 BFGS: 80 15:22:49 -148.137133 45.6877 BFGS: 81 15:22:49 -156.141726 47.9905 BFGS: 82 15:22:49 -164.516086 50.2904 BFGS: 83 15:22:49 -173.260356 52.3791 BFGS: 84 15:22:49 -182.335882 54.3009 BFGS: 85 15:22:49 -191.718651 55.9527 BFGS: 86 15:22:49 -201.367121 57.1976 BFGS: 87 15:22:49 -211.181931 57.6981 BFGS: 88 15:22:49 -220.641560 56.3768 BFGS: 89 15:22:49 -230.083747 54.4789 BFGS: 90 15:22:50 -238.948942 50.7527 BFGS: 91 15:22:50 -246.771247 44.4059 BFGS: 92 15:22:50 -253.176977 34.9954 BFGS: 93 15:22:50 -258.553249 33.6685 BFGS: 94 15:22:50 -263.395414 38.3042 BFGS: 95 15:22:50 -267.024485 47.2183 BFGS: 96 15:22:50 -270.253454 57.5103 BFGS: 97 15:22:50 -274.698962 74.1594 BFGS: 98 15:22:50 -278.859043 88.0165 BFGS: 99 15:22:50 -283.609867 97.4596 BFGS: 100 15:22:50 -289.120504 102.5292 BFGS: 101 15:22:50 -295.291939 103.2565 BFGS: 102 15:22:50 -302.047836 99.4079 BFGS: 103 15:22:50 -309.427547 90.5255 BFGS: 104 15:22:51 -317.777261 75.5117 BFGS: 105 15:22:51 -328.293111 51.0052 BFGS: 106 15:22:51 -337.936143 28.9209 BFGS: 107 15:22:51 -343.589781 17.7812 BFGS: 108 15:22:51 -347.315966 7.5755 BFGS: 109 15:22:51 -348.046230 5.5229 BFGS: 110 15:22:51 -348.272605 1.5689 BFGS: 111 15:22:51 -348.283696 0.7908 BFGS: 112 15:22:51 -348.286071 0.2178 BFGS: 113 15:22:51 -348.286423 0.0491 BFGS: 114 15:22:51 -348.286440 0.0034 BFGS: 115 15:22:51 -348.286440 0.0003 BFGS: 116 15:22:51 -348.286440 0.0000 BFGS: 117 15:22:52 -348.286440 0.0000 BFGS: 118 15:22:52 -348.286440 0.0000 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