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 17:44:12 -102.503274 8.353096 BFGS: 1 17:44:13 -103.330474 8.193235 BFGS: 2 17:44:13 -104.145734 8.146055 BFGS: 3 17:44:13 -104.974380 8.472868 BFGS: 4 17:44:13 -105.702144 3.655119 BFGS: 5 17:44:14 -105.595132 5.041495 BFGS: 6 17:44:14 -105.745607 1.010102 BFGS: 7 17:44:14 -105.748442 0.602237 BFGS: 8 17:44:15 -105.749962 0.124442 BFGS: 9 17:44:15 -105.750593 0.124525 BFGS: 10 17:44:15 -105.757182 0.839852 BFGS: 11 17:44:16 -105.765821 1.393783 BFGS: 12 17:44:16 -105.775023 1.738717 BFGS: 13 17:44:16 -105.784807 1.987679 BFGS: 14 17:44:16 -105.795024 2.183208 BFGS: 15 17:44:16 -105.805560 2.344460 BFGS: 16 17:44:17 -105.816336 2.481173 BFGS: 17 17:44:17 -105.827290 2.598725 BFGS: 18 17:44:17 -105.838375 2.700278 BFGS: 19 17:44:18 -105.849548 2.787755 BFGS: 20 17:44:18 -105.860769 2.862315 BFGS: 21 17:44:18 -105.871999 2.924587 BFGS: 22 17:44:18 -105.883198 2.974789 BFGS: 23 17:44:19 -105.894328 3.012776 BFGS: 24 17:44:19 -105.905349 3.038052 BFGS: 25 17:44:19 -105.916222 3.049743 BFGS: 26 17:44:19 -105.926905 3.046533 BFGS: 27 17:44:19 -105.937360 3.026562 BFGS: 28 17:44:19 -105.947545 2.987253 BFGS: 29 17:44:19 -105.957420 2.925051 BFGS: 30 17:44:19 -105.966942 2.834986 BFGS: 31 17:44:20 -105.976065 2.709949 BFGS: 32 17:44:20 -105.984736 2.539348 BFGS: 33 17:44:20 -105.992885 2.306373 BFGS: 34 17:44:21 -106.000410 1.981326 BFGS: 35 17:44:21 -106.007112 1.499975 BFGS: 36 17:44:21 -106.012304 0.632446 BFGS: 37 17:44:22 -106.013831 0.310196 BFGS: 38 17:44:22 -106.015158 0.041895 BFGS: 39 17:44:22 -106.015217 0.017160 BFGS: 40 17:44:23 -106.015219 0.000929 BFGS: 41 17:44:23 -106.015220 0.000079 BFGS: 42 17:44:23 -106.015220 0.000083 BFGS: 43 17:44:24 -106.015220 0.000038 BFGS: 44 17:44:24 -106.015220 0.000009 BFGS: 45 17:44:24 -106.015220 0.000009 BFGS: 46 17:44:24 -106.015220 0.000038 BFGS: 47 17:44:25 -106.015220 0.000080 BFGS: 48 17:44:25 -106.015220 0.000152 BFGS: 49 17:44:26 -106.015220 0.000267 BFGS: 50 17:44:26 -106.015220 0.000454 BFGS: 51 17:44:26 -106.015220 0.000755 BFGS: 52 17:44:27 -106.015220 0.001246 BFGS: 53 17:44:27 -106.015220 0.002047 BFGS: 54 17:44:28 -106.015220 0.003378 BFGS: 55 17:44:28 -106.015220 0.005687 BFGS: 56 17:44:28 -106.015220 0.010224 BFGS: 57 17:44:28 -106.015220 0.017792 BFGS: 58 17:44:29 -106.015221 0.025017 BFGS: 59 17:44:29 -106.015221 0.032054 BFGS: 60 17:44:29 -106.015203 0.023711 BFGS: 61 17:44:29 -106.015224 0.027170 BFGS: 62 17:44:29 -106.015225 0.024293 BFGS: 63 17:44:29 -106.015230 0.002668 BFGS: 64 17:44:30 -106.015233 0.016181 BFGS: 65 17:44:30 -106.015236 0.032387 BFGS: 66 17:44:30 -106.015238 0.046784 BFGS: 67 17:44:30 -106.015241 0.060846 BFGS: 68 17:44:30 -106.015245 0.074395 BFGS: 69 17:44:30 -106.015251 0.087232 BFGS: 70 17:44:31 -106.015259 0.099252 BFGS: 71 17:44:31 -106.015270 0.110424 BFGS: 72 17:44:31 -106.015285 0.120754 BFGS: 73 17:44:31 -106.015306 0.130263 BFGS: 74 17:44:31 -106.015332 0.138980 BFGS: 75 17:44:32 -106.015365 0.146937 BFGS: 76 17:44:32 -106.015407 0.154165 BFGS: 77 17:44:32 -106.015458 0.160692 BFGS: 78 17:44:32 -106.015521 0.166545 BFGS: 79 17:44:32 -106.015597 0.171749 BFGS: 80 17:44:32 -106.015687 0.176328 BFGS: 81 17:44:33 -106.015796 0.180304 BFGS: 82 17:44:33 -106.015923 0.183697 BFGS: 83 17:44:33 -106.016074 0.186528 BFGS: 84 17:44:34 -106.016250 0.188817 BFGS: 85 17:44:34 -106.016456 0.190582 BFGS: 86 17:44:34 -106.016694 0.191842 BFGS: 87 17:44:34 -106.016970 0.192617 BFGS: 88 17:44:35 -106.017288 0.192924 BFGS: 89 17:44:35 -106.017653 0.192782 BFGS: 90 17:44:35 -106.018072 0.192210 BFGS: 91 17:44:36 -106.018551 0.191226 BFGS: 92 17:44:36 -106.019096 0.189850 BFGS: 93 17:44:36 -106.019716 0.188100 BFGS: 94 17:44:36 -106.020419 0.185995 BFGS: 95 17:44:37 -106.021214 0.183554 BFGS: 96 17:44:37 -106.022112 0.180796 BFGS: 97 17:44:37 -106.023122 0.177741 BFGS: 98 17:44:37 -106.024257 0.174407 BFGS: 99 17:44:37 -106.025530 0.170814 BFGS: 100 17:44:38 -106.026953 0.166982 BFGS: 101 17:44:38 -106.028542 0.162929 BFGS: 102 17:44:38 -106.030311 0.158674 BFGS: 103 17:44:38 -106.032277 0.154237 BFGS: 104 17:44:39 -106.034457 0.149637 BFGS: 105 17:44:39 -106.036870 0.144891 BFGS: 106 17:44:39 -106.039533 0.140019 BFGS: 107 17:44:39 -106.042467 0.135039 BFGS: 108 17:44:40 -106.045693 0.129969 BFGS: 109 17:44:40 -106.049231 0.124825 BFGS: 110 17:44:40 -106.053103 0.119627 BFGS: 111 17:44:40 -106.057332 0.114390 BFGS: 112 17:44:40 -106.061939 0.109131 BFGS: 113 17:44:41 -106.066948 0.103867 BFGS: 114 17:44:41 -106.072381 0.098612 BFGS: 115 17:44:41 -106.078261 0.093384 BFGS: 116 17:44:41 -106.084609 0.088196 BFGS: 117 17:44:42 -106.091446 0.083064 BFGS: 118 17:44:42 -106.098792 0.078001 BFGS: 119 17:44:42 -106.106667 0.073023 BFGS: 120 17:44:42 -106.115085 0.068142 BFGS: 121 17:44:42 -106.124062 0.063374 BFGS: 122 17:44:43 -106.133608 0.058731 BFGS: 123 17:44:43 -106.143732 0.054229 BFGS: 124 17:44:43 -106.154436 0.054162 BFGS: 125 17:44:43 -106.165717 0.055645 BFGS: 126 17:44:43 -106.177569 0.056768 BFGS: 127 17:44:44 -106.189974 0.057444 BFGS: 128 17:44:44 -106.202908 0.057575 BFGS: 129 17:44:44 -106.216333 0.057045 BFGS: 130 17:44:44 -106.230207 0.055730 BFGS: 131 17:44:45 -106.244410 0.053389 BFGS: 132 17:44:45 -106.258775 0.049718 BFGS: 133 17:44:45 -106.273072 0.044347 BFGS: 134 17:44:45 -106.286946 0.036757 BFGS: 135 17:44:46 -106.299595 0.026403 BFGS: 136 17:44:46 -106.309006 0.019903 BFGS: 137 17:44:46 -106.314575 0.021598 BFGS: 138 17:44:46 -106.315940 0.025101 BFGS: 139 17:44:46 -106.315991 0.025519 BFGS: 140 17:44:47 -106.315991 0.025102 BFGS: 141 17:44:47 -106.315991 0.024375 BFGS: 142 17:44:47 -106.315992 0.020041 BFGS: 143 17:44:47 -106.315992 0.012770 BFGS: 144 17:44:48 -106.315993 0.003322 BFGS: 145 17:44:48 -106.315993 0.000660 BFGS: 146 17:44:48 -106.315993 0.000471 BFGS: 147 17:44:48 -106.315993 0.000073 BFGS: 148 17:44:49 -106.315993 0.000009 BFGS: 149 17:44:49 -106.315993 0.000002 BFGS: 150 17:44:49 -106.315993 0.000002 BFGS: 151 17:44:49 -106.315993 0.000000 BFGS: 152 17:44:49 -106.315993 0.000000 BFGS: 153 17:44:50 -106.315993 0.000000 BFGS: 154 17:44:50 -106.315993 0.000000 Minimization converged after 154 steps. Maximum force component: 3.285061044074986e-11 eV/Angstrom Maximum stress component: 2.2774750902634192e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.91640353] [0.66666667 0.33333333 0.41640353] [0.66666667 0.33333333 0.08359647] [0.33333333 0.66666667 0.58359647] [0.33333333 0.66666667 0.08358628] [0.66666667 0.33333333 0.58358628] [0.66666667 0.33333333 0.91641372] [0.33333333 0.66666667 0.41641372]] cellpar = Cell([[2.511465995873905, 1.3648314098013395e-17, -2.547746240969581e-16], [-1.2557329979369525, 2.1749933531675825, -8.944654575133806e-15], [-3.0908380759329833e-15, -1.0759758660391461e-13, 19.455084266503153]]) forces = [[ 3.30199556e-30 -3.43153445e-30 -6.39473141e-31] [ 3.30199556e-31 2.85961204e-30 3.19736571e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.48589800e-30 2.85961204e-31 4.79604856e-31] [-1.07862296e-27 -3.75209099e-26 6.78412775e-12] [-1.07614646e-27 -3.75206239e-26 6.78412775e-12] [ 1.07994375e-27 3.75186222e-26 -6.78412775e-12] [ 1.08130583e-27 3.75208384e-26 -6.78412775e-12] [-5.22353165e-27 -1.81679111e-25 3.28506104e-11] [-5.21585451e-27 -1.81685546e-25 3.28506104e-11] [ 5.22361420e-27 1.81678968e-25 -3.28506104e-11] [ 5.21337801e-27 1.81685260e-25 -3.28506104e-11]] stress = [ 2.27747509e-10 2.27747509e-10 4.64869558e-13 1.26247448e-24 3.45609779e-26 -2.50204585e-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