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 14:29:17 -102.503274 8.3531 BFGS: 1 14:29:17 -103.330474 8.1932 BFGS: 2 14:29:17 -104.145734 8.1461 BFGS: 3 14:29:17 -104.974380 8.4729 BFGS: 4 14:29:17 -105.702144 3.6551 BFGS: 5 14:29:17 -105.595132 5.0415 BFGS: 6 14:29:17 -105.745607 1.0101 BFGS: 7 14:29:17 -105.748442 0.6022 BFGS: 8 14:29:17 -105.749962 0.1244 BFGS: 9 14:29:17 -105.750593 0.1245 BFGS: 10 14:29:17 -105.757182 0.8399 BFGS: 11 14:29:17 -105.765821 1.3938 BFGS: 12 14:29:17 -105.775023 1.7387 BFGS: 13 14:29:17 -105.784807 1.9877 BFGS: 14 14:29:17 -105.795024 2.1832 BFGS: 15 14:29:17 -105.805560 2.3445 BFGS: 16 14:29:17 -105.816336 2.4812 BFGS: 17 14:29:17 -105.827290 2.5987 BFGS: 18 14:29:17 -105.838375 2.7003 BFGS: 19 14:29:17 -105.849548 2.7878 BFGS: 20 14:29:17 -105.860769 2.8623 BFGS: 21 14:29:17 -105.871999 2.9246 BFGS: 22 14:29:17 -105.883198 2.9748 BFGS: 23 14:29:17 -105.894328 3.0128 BFGS: 24 14:29:17 -105.905349 3.0381 BFGS: 25 14:29:18 -105.916222 3.0497 BFGS: 26 14:29:18 -105.926905 3.0465 BFGS: 27 14:29:18 -105.937360 3.0266 BFGS: 28 14:29:18 -105.947545 2.9873 BFGS: 29 14:29:18 -105.957420 2.9251 BFGS: 30 14:29:18 -105.966942 2.8350 BFGS: 31 14:29:18 -105.976065 2.7099 BFGS: 32 14:29:18 -105.984736 2.5393 BFGS: 33 14:29:18 -105.992885 2.3064 BFGS: 34 14:29:18 -106.000410 1.9813 BFGS: 35 14:29:18 -106.007112 1.5000 BFGS: 36 14:29:18 -106.012304 0.6324 BFGS: 37 14:29:18 -106.013831 0.3102 BFGS: 38 14:29:18 -106.015158 0.0419 BFGS: 39 14:29:18 -106.015217 0.0172 BFGS: 40 14:29:18 -106.015219 0.0009 BFGS: 41 14:29:18 -106.015220 0.0001 BFGS: 42 14:29:18 -106.015220 0.0001 BFGS: 43 14:29:18 -106.015220 0.0000 BFGS: 44 14:29:18 -106.015220 0.0000 BFGS: 45 14:29:19 -106.015220 0.0000 BFGS: 46 14:29:19 -106.015220 0.0000 BFGS: 47 14:29:19 -106.015220 0.0001 BFGS: 48 14:29:19 -106.015220 0.0002 BFGS: 49 14:29:19 -106.015220 0.0003 BFGS: 50 14:29:19 -106.015220 0.0005 BFGS: 51 14:29:19 -106.015220 0.0008 BFGS: 52 14:29:19 -106.015220 0.0012 BFGS: 53 14:29:19 -106.015220 0.0020 BFGS: 54 14:29:19 -106.015220 0.0034 BFGS: 55 14:29:19 -106.015220 0.0057 BFGS: 56 14:29:19 -106.015220 0.0102 BFGS: 57 14:29:19 -106.015220 0.0178 BFGS: 58 14:29:19 -106.015221 0.0250 BFGS: 59 14:29:19 -106.015221 0.0321 BFGS: 60 14:29:19 -106.015203 0.0237 BFGS: 61 14:29:19 -106.015224 0.0272 BFGS: 62 14:29:19 -106.015225 0.0243 BFGS: 63 14:29:20 -106.015230 0.0027 BFGS: 64 14:29:20 -106.015233 0.0162 BFGS: 65 14:29:20 -106.015236 0.0324 BFGS: 66 14:29:20 -106.015238 0.0468 BFGS: 67 14:29:20 -106.015241 0.0608 BFGS: 68 14:29:20 -106.015245 0.0744 BFGS: 69 14:29:20 -106.015251 0.0872 BFGS: 70 14:29:20 -106.015259 0.0993 BFGS: 71 14:29:20 -106.015270 0.1104 BFGS: 72 14:29:20 -106.015285 0.1208 BFGS: 73 14:29:20 -106.015306 0.1303 BFGS: 74 14:29:20 -106.015332 0.1390 BFGS: 75 14:29:20 -106.015365 0.1469 BFGS: 76 14:29:20 -106.015407 0.1542 BFGS: 77 14:29:20 -106.015458 0.1607 BFGS: 78 14:29:20 -106.015521 0.1665 BFGS: 79 14:29:20 -106.015597 0.1717 BFGS: 80 14:29:20 -106.015687 0.1763 BFGS: 81 14:29:21 -106.015796 0.1803 BFGS: 82 14:29:21 -106.015923 0.1837 BFGS: 83 14:29:21 -106.016074 0.1865 BFGS: 84 14:29:21 -106.016250 0.1888 BFGS: 85 14:29:21 -106.016456 0.1906 BFGS: 86 14:29:21 -106.016694 0.1918 BFGS: 87 14:29:21 -106.016970 0.1926 BFGS: 88 14:29:21 -106.017288 0.1929 BFGS: 89 14:29:21 -106.017653 0.1928 BFGS: 90 14:29:21 -106.018072 0.1922 BFGS: 91 14:29:21 -106.018551 0.1912 BFGS: 92 14:29:21 -106.019096 0.1899 BFGS: 93 14:29:21 -106.019716 0.1881 BFGS: 94 14:29:21 -106.020419 0.1860 BFGS: 95 14:29:21 -106.021214 0.1836 BFGS: 96 14:29:21 -106.022112 0.1808 BFGS: 97 14:29:21 -106.023122 0.1777 BFGS: 98 14:29:21 -106.024257 0.1744 BFGS: 99 14:29:22 -106.025530 0.1708 BFGS: 100 14:29:22 -106.026953 0.1670 BFGS: 101 14:29:22 -106.028542 0.1629 BFGS: 102 14:29:22 -106.030311 0.1587 BFGS: 103 14:29:22 -106.032277 0.1542 BFGS: 104 14:29:22 -106.034457 0.1496 BFGS: 105 14:29:22 -106.036870 0.1449 BFGS: 106 14:29:22 -106.039533 0.1400 BFGS: 107 14:29:22 -106.042467 0.1350 BFGS: 108 14:29:22 -106.045693 0.1300 BFGS: 109 14:29:22 -106.049231 0.1248 BFGS: 110 14:29:22 -106.053103 0.1196 BFGS: 111 14:29:22 -106.057332 0.1144 BFGS: 112 14:29:22 -106.061939 0.1091 BFGS: 113 14:29:22 -106.066948 0.1039 BFGS: 114 14:29:22 -106.072381 0.0986 BFGS: 115 14:29:22 -106.078261 0.0934 BFGS: 116 14:29:23 -106.084609 0.0882 BFGS: 117 14:29:23 -106.091446 0.0831 BFGS: 118 14:29:23 -106.098792 0.0780 BFGS: 119 14:29:23 -106.106666 0.0730 BFGS: 120 14:29:23 -106.115085 0.0681 BFGS: 121 14:29:23 -106.124062 0.0634 BFGS: 122 14:29:23 -106.133608 0.0587 BFGS: 123 14:29:23 -106.143732 0.0542 BFGS: 124 14:29:23 -106.154436 0.0542 BFGS: 125 14:29:23 -106.165717 0.0556 BFGS: 126 14:29:23 -106.177569 0.0568 BFGS: 127 14:29:23 -106.189974 0.0574 BFGS: 128 14:29:23 -106.202908 0.0576 BFGS: 129 14:29:23 -106.216333 0.0570 BFGS: 130 14:29:23 -106.230207 0.0557 BFGS: 131 14:29:23 -106.244410 0.0534 BFGS: 132 14:29:24 -106.258775 0.0497 BFGS: 133 14:29:24 -106.273072 0.0443 BFGS: 134 14:29:24 -106.286946 0.0368 BFGS: 135 14:29:24 -106.299595 0.0264 BFGS: 136 14:29:24 -106.309006 0.0199 BFGS: 137 14:29:24 -106.314575 0.0216 BFGS: 138 14:29:24 -106.315940 0.0251 BFGS: 139 14:29:24 -106.315991 0.0255 BFGS: 140 14:29:24 -106.315991 0.0251 BFGS: 141 14:29:24 -106.315991 0.0244 BFGS: 142 14:29:24 -106.315992 0.0200 BFGS: 143 14:29:24 -106.315992 0.0128 BFGS: 144 14:29:24 -106.315993 0.0033 BFGS: 145 14:29:25 -106.315993 0.0007 BFGS: 146 14:29:25 -106.315993 0.0005 BFGS: 147 14:29:25 -106.315993 0.0001 BFGS: 148 14:29:25 -106.315993 0.0000 BFGS: 149 14:29:25 -106.315993 0.0000 BFGS: 150 14:29:25 -106.315993 0.0000 BFGS: 151 14:29:25 -106.315993 0.0000 BFGS: 152 14:29:25 -106.315993 0.0000 BFGS: 153 14:29:25 -106.315993 0.0000 BFGS: 154 14:29:25 -106.315993 0.0000 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