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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 15:21:21 -102.503274 8.353096 BFGS: 1 15:21:21 -103.330474 8.193235 BFGS: 2 15:21:21 -104.145734 8.146055 BFGS: 3 15:21:21 -104.974380 8.472868 BFGS: 4 15:21:21 -105.702144 3.655119 BFGS: 5 15:21:21 -105.595132 5.041495 BFGS: 6 15:21:21 -105.745607 1.010102 BFGS: 7 15:21:21 -105.748442 0.602237 BFGS: 8 15:21:21 -105.749962 0.124442 BFGS: 9 15:21:22 -105.750593 0.124525 BFGS: 10 15:21:22 -105.757182 0.839852 BFGS: 11 15:21:22 -105.765821 1.393783 BFGS: 12 15:21:22 -105.775023 1.738717 BFGS: 13 15:21:22 -105.784807 1.987679 BFGS: 14 15:21:22 -105.795024 2.183208 BFGS: 15 15:21:22 -105.805560 2.344460 BFGS: 16 15:21:22 -105.816336 2.481173 BFGS: 17 15:21:22 -105.827290 2.598725 BFGS: 18 15:21:22 -105.838375 2.700278 BFGS: 19 15:21:22 -105.849548 2.787755 BFGS: 20 15:21:22 -105.860769 2.862315 BFGS: 21 15:21:22 -105.871999 2.924587 BFGS: 22 15:21:22 -105.883198 2.974789 BFGS: 23 15:21:22 -105.894328 3.012776 BFGS: 24 15:21:22 -105.905349 3.038052 BFGS: 25 15:21:22 -105.916222 3.049743 BFGS: 26 15:21:22 -105.926905 3.046533 BFGS: 27 15:21:22 -105.937360 3.026562 BFGS: 28 15:21:22 -105.947545 2.987253 BFGS: 29 15:21:22 -105.957420 2.925051 BFGS: 30 15:21:22 -105.966942 2.834986 BFGS: 31 15:21:23 -105.976065 2.709949 BFGS: 32 15:21:23 -105.984736 2.539348 BFGS: 33 15:21:23 -105.992885 2.306373 BFGS: 34 15:21:23 -106.000410 1.981326 BFGS: 35 15:21:23 -106.007112 1.499975 BFGS: 36 15:21:23 -106.012304 0.632446 BFGS: 37 15:21:23 -106.013831 0.310196 BFGS: 38 15:21:23 -106.015158 0.041895 BFGS: 39 15:21:23 -106.015217 0.017160 BFGS: 40 15:21:23 -106.015219 0.000929 BFGS: 41 15:21:23 -106.015220 0.000079 BFGS: 42 15:21:23 -106.015220 0.000083 BFGS: 43 15:21:23 -106.015220 0.000038 BFGS: 44 15:21:23 -106.015220 0.000009 BFGS: 45 15:21:23 -106.015220 0.000009 BFGS: 46 15:21:23 -106.015220 0.000038 BFGS: 47 15:21:23 -106.015220 0.000080 BFGS: 48 15:21:23 -106.015220 0.000152 BFGS: 49 15:21:23 -106.015220 0.000267 BFGS: 50 15:21:23 -106.015220 0.000454 BFGS: 51 15:21:24 -106.015220 0.000755 BFGS: 52 15:21:24 -106.015220 0.001246 BFGS: 53 15:21:24 -106.015220 0.002047 BFGS: 54 15:21:24 -106.015220 0.003378 BFGS: 55 15:21:24 -106.015220 0.005687 BFGS: 56 15:21:24 -106.015220 0.010224 BFGS: 57 15:21:24 -106.015220 0.017792 BFGS: 58 15:21:24 -106.015221 0.025017 BFGS: 59 15:21:24 -106.015221 0.032054 BFGS: 60 15:21:24 -106.015203 0.023711 BFGS: 61 15:21:24 -106.015224 0.027170 BFGS: 62 15:21:24 -106.015225 0.024293 BFGS: 63 15:21:24 -106.015230 0.002668 BFGS: 64 15:21:24 -106.015233 0.016181 BFGS: 65 15:21:24 -106.015236 0.032387 BFGS: 66 15:21:24 -106.015238 0.046784 BFGS: 67 15:21:24 -106.015241 0.060846 BFGS: 68 15:21:24 -106.015245 0.074396 BFGS: 69 15:21:24 -106.015251 0.087232 BFGS: 70 15:21:25 -106.015259 0.099252 BFGS: 71 15:21:25 -106.015270 0.110425 BFGS: 72 15:21:25 -106.015285 0.120755 BFGS: 73 15:21:25 -106.015306 0.130263 BFGS: 74 15:21:25 -106.015332 0.138981 BFGS: 75 15:21:25 -106.015365 0.146938 BFGS: 76 15:21:25 -106.015407 0.154165 BFGS: 77 15:21:25 -106.015458 0.160692 BFGS: 78 15:21:25 -106.015521 0.166545 BFGS: 79 15:21:25 -106.015597 0.171749 BFGS: 80 15:21:25 -106.015687 0.176328 BFGS: 81 15:21:25 -106.015796 0.180304 BFGS: 82 15:21:25 -106.015923 0.183697 BFGS: 83 15:21:25 -106.016074 0.186529 BFGS: 84 15:21:25 -106.016250 0.188817 BFGS: 85 15:21:25 -106.016456 0.190582 BFGS: 86 15:21:25 -106.016694 0.191843 BFGS: 87 15:21:25 -106.016970 0.192617 BFGS: 88 15:21:26 -106.017288 0.192924 BFGS: 89 15:21:26 -106.017653 0.192783 BFGS: 90 15:21:26 -106.018072 0.192211 BFGS: 91 15:21:26 -106.018551 0.191227 BFGS: 92 15:21:26 -106.019096 0.189851 BFGS: 93 15:21:26 -106.019716 0.188101 BFGS: 94 15:21:26 -106.020419 0.185996 BFGS: 95 15:21:26 -106.021214 0.183555 BFGS: 96 15:21:26 -106.022112 0.180797 BFGS: 97 15:21:26 -106.023122 0.177742 BFGS: 98 15:21:26 -106.024257 0.174408 BFGS: 99 15:21:26 -106.025530 0.170815 BFGS: 100 15:21:26 -106.026953 0.166983 BFGS: 101 15:21:26 -106.028542 0.162930 BFGS: 102 15:21:26 -106.030311 0.158675 BFGS: 103 15:21:26 -106.032277 0.154238 BFGS: 104 15:21:27 -106.034457 0.149638 BFGS: 105 15:21:27 -106.036870 0.144892 BFGS: 106 15:21:27 -106.039533 0.140020 BFGS: 107 15:21:27 -106.042467 0.135040 BFGS: 108 15:21:27 -106.045693 0.129969 BFGS: 109 15:21:27 -106.049231 0.124826 BFGS: 110 15:21:27 -106.053103 0.119628 BFGS: 111 15:21:27 -106.057332 0.114391 BFGS: 112 15:21:27 -106.061939 0.109132 BFGS: 113 15:21:27 -106.066948 0.103867 BFGS: 114 15:21:27 -106.072381 0.098613 BFGS: 115 15:21:27 -106.078261 0.093384 BFGS: 116 15:21:27 -106.084609 0.088197 BFGS: 117 15:21:27 -106.091446 0.083064 BFGS: 118 15:21:27 -106.098792 0.078001 BFGS: 119 15:21:27 -106.106666 0.073023 BFGS: 120 15:21:27 -106.115085 0.068142 BFGS: 121 15:21:28 -106.124062 0.063374 BFGS: 122 15:21:28 -106.133608 0.058731 BFGS: 123 15:21:28 -106.143732 0.054229 BFGS: 124 15:21:28 -106.154436 0.054162 BFGS: 125 15:21:28 -106.165717 0.055645 BFGS: 126 15:21:28 -106.177569 0.056768 BFGS: 127 15:21:28 -106.189974 0.057444 BFGS: 128 15:21:28 -106.202908 0.057575 BFGS: 129 15:21:28 -106.216333 0.057045 BFGS: 130 15:21:28 -106.230207 0.055730 BFGS: 131 15:21:28 -106.244410 0.053389 BFGS: 132 15:21:28 -106.258775 0.049718 BFGS: 133 15:21:28 -106.273072 0.044347 BFGS: 134 15:21:28 -106.286946 0.036757 BFGS: 135 15:21:28 -106.299595 0.026403 BFGS: 136 15:21:29 -106.309006 0.019899 BFGS: 137 15:21:29 -106.314575 0.021594 BFGS: 138 15:21:29 -106.315940 0.025096 BFGS: 139 15:21:29 -106.315991 0.025514 BFGS: 140 15:21:29 -106.315991 0.025097 BFGS: 141 15:21:29 -106.315991 0.024370 BFGS: 142 15:21:29 -106.315992 0.020037 BFGS: 143 15:21:29 -106.315992 0.012767 BFGS: 144 15:21:29 -106.315993 0.003321 BFGS: 145 15:21:29 -106.315993 0.000660 BFGS: 146 15:21:29 -106.315993 0.000471 BFGS: 147 15:21:29 -106.315993 0.000073 BFGS: 148 15:21:29 -106.315993 0.000009 BFGS: 149 15:21:30 -106.315993 0.000002 BFGS: 150 15:21:30 -106.315993 0.000002 BFGS: 151 15:21:30 -106.315993 0.000000 BFGS: 152 15:21:30 -106.315993 0.000000 BFGS: 153 15:21:30 -106.315993 0.000000 BFGS: 154 15:21:30 -106.315993 0.000000 Minimization converged after 154 steps. Maximum force component: 3.292254363655656e-11 eV/Angstrom Maximum stress component: 2.2741146117478552e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.23581016e-30 1.45078311e-30 2.50000000e-01] [0.00000000e+00 0.00000000e+00 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([[2.5114659958738983, 1.3522394703804904e-17, 2.9915814532224086e-16], [-1.2557329979369491, 2.1749933531675847, 8.305097026424697e-15], [3.4444229609037095e-15, 1.0095632647537451e-13, 19.455084266503164]]) forces = [[-3.63219512e-30 4.00345686e-30 1.51296587e-44] [ 2.64159645e-30 -2.57365084e-30 -9.68968627e-45] [ 5.28319290e-30 -2.28768963e-30 -8.26343348e-45] [-3.13689579e-30 3.57451505e-30 1.35212664e-44] [ 1.21720192e-27 3.56091153e-26 6.86204853e-12] [ 1.21522072e-27 3.56125468e-26 6.86204853e-12] [-1.21720192e-27 -3.56091153e-26 -6.86204853e-12] [-1.21522072e-27 -3.56125468e-26 -6.86204853e-12] [ 5.81225764e-27 1.70851963e-25 3.29225436e-11] [ 5.83471121e-27 1.70840525e-25 3.29225436e-11] [-5.81754084e-27 -1.70851963e-25 -3.29225436e-11] [-5.83603201e-27 -1.70838237e-25 -3.29225436e-11]] stress = [ 2.27411461e-10 2.27411461e-10 4.65030254e-13 -1.18310213e-24 -3.82201541e-26 5.05677063e-27] energy per atom = -8.756774667057767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0