element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 16:47:53 -102.503274 8.353096 BFGS: 1 16:47:53 -103.330474 8.193235 BFGS: 2 16:47:53 -104.145734 8.146055 BFGS: 3 16:47:53 -104.974380 8.472868 BFGS: 4 16:47:53 -105.702144 3.655119 BFGS: 5 16:47:53 -105.595132 5.041495 BFGS: 6 16:47:53 -105.745607 1.010102 BFGS: 7 16:47:53 -105.748442 0.602237 BFGS: 8 16:47:53 -105.749962 0.124442 BFGS: 9 16:47:53 -105.750593 0.124525 BFGS: 10 16:47:53 -105.757182 0.839852 BFGS: 11 16:47:53 -105.765821 1.393783 BFGS: 12 16:47:53 -105.775023 1.738717 BFGS: 13 16:47:53 -105.784807 1.987679 BFGS: 14 16:47:53 -105.795024 2.183208 BFGS: 15 16:47:53 -105.805560 2.344460 BFGS: 16 16:47:53 -105.816336 2.481173 BFGS: 17 16:47:53 -105.827290 2.598725 BFGS: 18 16:47:53 -105.838375 2.700278 BFGS: 19 16:47:53 -105.849548 2.787755 BFGS: 20 16:47:53 -105.860769 2.862315 BFGS: 21 16:47:54 -105.871999 2.924587 BFGS: 22 16:47:54 -105.883198 2.974789 BFGS: 23 16:47:54 -105.894328 3.012776 BFGS: 24 16:47:54 -105.905349 3.038052 BFGS: 25 16:47:54 -105.916222 3.049743 BFGS: 26 16:47:54 -105.926905 3.046533 BFGS: 27 16:47:54 -105.937360 3.026562 BFGS: 28 16:47:54 -105.947545 2.987253 BFGS: 29 16:47:54 -105.957420 2.925051 BFGS: 30 16:47:54 -105.966942 2.834986 BFGS: 31 16:47:54 -105.976065 2.709949 BFGS: 32 16:47:54 -105.984736 2.539348 BFGS: 33 16:47:54 -105.992885 2.306373 BFGS: 34 16:47:54 -106.000410 1.981326 BFGS: 35 16:47:54 -106.007112 1.499975 BFGS: 36 16:47:54 -106.012304 0.632446 BFGS: 37 16:47:54 -106.013831 0.310196 BFGS: 38 16:47:54 -106.015158 0.041895 BFGS: 39 16:47:54 -106.015217 0.017160 BFGS: 40 16:47:54 -106.015219 0.000929 BFGS: 41 16:47:54 -106.015220 0.000079 BFGS: 42 16:47:54 -106.015220 0.000083 BFGS: 43 16:47:55 -106.015220 0.000038 BFGS: 44 16:47:55 -106.015220 0.000009 BFGS: 45 16:47:55 -106.015220 0.000009 BFGS: 46 16:47:55 -106.015220 0.000038 BFGS: 47 16:47:55 -106.015220 0.000080 BFGS: 48 16:47:55 -106.015220 0.000152 BFGS: 49 16:47:55 -106.015220 0.000267 BFGS: 50 16:47:55 -106.015220 0.000454 BFGS: 51 16:47:55 -106.015220 0.000755 BFGS: 52 16:47:55 -106.015220 0.001246 BFGS: 53 16:47:55 -106.015220 0.002047 BFGS: 54 16:47:55 -106.015220 0.003378 BFGS: 55 16:47:55 -106.015220 0.005687 BFGS: 56 16:47:55 -106.015220 0.010224 BFGS: 57 16:47:55 -106.015220 0.017792 BFGS: 58 16:47:55 -106.015221 0.025017 BFGS: 59 16:47:55 -106.015221 0.032054 BFGS: 60 16:47:55 -106.015203 0.023711 BFGS: 61 16:47:55 -106.015224 0.027170 BFGS: 62 16:47:55 -106.015225 0.024293 BFGS: 63 16:47:55 -106.015230 0.002668 BFGS: 64 16:47:56 -106.015233 0.016181 BFGS: 65 16:47:56 -106.015236 0.032387 BFGS: 66 16:47:56 -106.015238 0.046784 BFGS: 67 16:47:56 -106.015241 0.060846 BFGS: 68 16:47:56 -106.015245 0.074395 BFGS: 69 16:47:56 -106.015251 0.087231 BFGS: 70 16:47:56 -106.015259 0.099251 BFGS: 71 16:47:56 -106.015270 0.110424 BFGS: 72 16:47:56 -106.015285 0.120754 BFGS: 73 16:47:56 -106.015306 0.130263 BFGS: 74 16:47:56 -106.015332 0.138980 BFGS: 75 16:47:56 -106.015365 0.146937 BFGS: 76 16:47:56 -106.015407 0.154164 BFGS: 77 16:47:56 -106.015458 0.160691 BFGS: 78 16:47:56 -106.015521 0.166544 BFGS: 79 16:47:56 -106.015597 0.171748 BFGS: 80 16:47:56 -106.015687 0.176327 BFGS: 81 16:47:56 -106.015796 0.180303 BFGS: 82 16:47:56 -106.015923 0.183696 BFGS: 83 16:47:56 -106.016074 0.186527 BFGS: 84 16:47:56 -106.016250 0.188816 BFGS: 85 16:47:57 -106.016456 0.190581 BFGS: 86 16:47:57 -106.016694 0.191841 BFGS: 87 16:47:57 -106.016970 0.192615 BFGS: 88 16:47:57 -106.017288 0.192922 BFGS: 89 16:47:57 -106.017653 0.192781 BFGS: 90 16:47:57 -106.018072 0.192209 BFGS: 91 16:47:57 -106.018551 0.191225 BFGS: 92 16:47:57 -106.019096 0.189849 BFGS: 93 16:47:57 -106.019716 0.188098 BFGS: 94 16:47:57 -106.020419 0.185993 BFGS: 95 16:47:57 -106.021214 0.183552 BFGS: 96 16:47:57 -106.022112 0.180794 BFGS: 97 16:47:57 -106.023122 0.177739 BFGS: 98 16:47:57 -106.024257 0.174405 BFGS: 99 16:47:57 -106.025530 0.170813 BFGS: 100 16:47:57 -106.026953 0.166980 BFGS: 101 16:47:57 -106.028542 0.162927 BFGS: 102 16:47:57 -106.030311 0.158672 BFGS: 103 16:47:57 -106.032277 0.154235 BFGS: 104 16:47:57 -106.034457 0.149635 BFGS: 105 16:47:58 -106.036870 0.144889 BFGS: 106 16:47:58 -106.039533 0.140017 BFGS: 107 16:47:58 -106.042467 0.135037 BFGS: 108 16:47:58 -106.045693 0.129966 BFGS: 109 16:47:58 -106.049231 0.124823 BFGS: 110 16:47:58 -106.053103 0.119625 BFGS: 111 16:47:58 -106.057332 0.114388 BFGS: 112 16:47:58 -106.061939 0.109129 BFGS: 113 16:47:58 -106.066948 0.103865 BFGS: 114 16:47:58 -106.072381 0.098610 BFGS: 115 16:47:58 -106.078261 0.093382 BFGS: 116 16:47:58 -106.084609 0.088194 BFGS: 117 16:47:58 -106.091446 0.083062 BFGS: 118 16:47:58 -106.098792 0.077999 BFGS: 119 16:47:58 -106.106667 0.073021 BFGS: 120 16:47:58 -106.115085 0.068140 BFGS: 121 16:47:58 -106.124062 0.063372 BFGS: 122 16:47:58 -106.133608 0.058729 BFGS: 123 16:47:58 -106.143732 0.054227 BFGS: 124 16:47:59 -106.154436 0.054162 BFGS: 125 16:47:59 -106.165717 0.055645 BFGS: 126 16:47:59 -106.177569 0.056768 BFGS: 127 16:47:59 -106.189974 0.057444 BFGS: 128 16:47:59 -106.202908 0.057575 BFGS: 129 16:47:59 -106.216333 0.057045 BFGS: 130 16:47:59 -106.230207 0.055730 BFGS: 131 16:47:59 -106.244410 0.053389 BFGS: 132 16:47:59 -106.258775 0.049718 BFGS: 133 16:47:59 -106.273072 0.044347 BFGS: 134 16:47:59 -106.286946 0.036757 BFGS: 135 16:47:59 -106.299595 0.026403 BFGS: 136 16:47:59 -106.309006 0.019903 BFGS: 137 16:47:59 -106.314575 0.021599 BFGS: 138 16:47:59 -106.315940 0.025102 BFGS: 139 16:47:59 -106.315991 0.025520 BFGS: 140 16:47:59 -106.315991 0.025103 BFGS: 141 16:48:00 -106.315991 0.024376 BFGS: 142 16:48:00 -106.315992 0.020042 BFGS: 143 16:48:00 -106.315992 0.012770 BFGS: 144 16:48:00 -106.315993 0.003322 BFGS: 145 16:48:00 -106.315993 0.000660 BFGS: 146 16:48:00 -106.315993 0.000471 BFGS: 147 16:48:00 -106.315993 0.000073 BFGS: 148 16:48:00 -106.315993 0.000009 BFGS: 149 16:48:00 -106.315993 0.000002 BFGS: 150 16:48:00 -106.315993 0.000002 BFGS: 151 16:48:00 -106.315993 0.000000 BFGS: 152 16:48:00 -106.315993 0.000000 BFGS: 153 16:48:00 -106.315993 0.000000 BFGS: 154 16:48:00 -106.315993 0.000000 Minimization converged after 154 steps. Maximum force component: 3.281063045310219e-11 eV/Angstrom Maximum stress component: 2.2775523866295037e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [9.36353784e-29 1.85700238e-28 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 9.16403529e-01] [6.66666667e-01 3.33333333e-01 4.16403529e-01] [6.66666667e-01 3.33333333e-01 8.35964712e-02] [3.33333333e-01 6.66666667e-01 5.83596471e-01] [3.33333333e-01 6.66666667e-01 8.35862793e-02] [6.66666667e-01 3.33333333e-01 5.83586279e-01] [6.66666667e-01 3.33333333e-01 9.16413721e-01] [3.33333333e-01 6.66666667e-01 4.16413721e-01]] cellpar = Cell([[2.5114659958739023, 1.4135702011373445e-17, -9.686769295770959e-17], [-1.2557329979369511, 2.1749933531675847, -1.3925978337089323e-14], [-2.728689056922779e-15, -2.2330220779714708e-13, 19.455084266503157]]) forces = [[-5.94359202e-30 3.43153445e-30 -2.18184895e-44] [ 7.75968958e-30 -4.28941806e-30 2.72603760e-44] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.25498891e-31 -2.85961204e-31 1.80547160e-45] [-9.49109908e-28 -7.74519254e-26 6.74815648e-12] [-9.40854919e-28 -7.74570727e-26 6.74815648e-12] [ 9.47789110e-28 7.74542130e-26 -6.74815648e-12] [ 9.43331416e-28 7.74573586e-26 -6.74815648e-12] [-4.60188232e-27 -3.76594936e-25 3.28106305e-11] [-4.60782591e-27 -3.76593792e-25 3.28106305e-11] [ 4.59924072e-27 3.76599512e-25 -3.28106305e-11] [ 4.60254272e-27 3.76593792e-25 -3.28106305e-11]] stress = [ 2.27755239e-10 2.27755239e-10 4.64919815e-13 2.61723323e-24 3.17722493e-26 -2.08225283e-26] energy per atom = -8.756774667057714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0