element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:08:59 -88.824679 1.265266 BFGS: 1 16:09:00 -88.868970 1.177796 BFGS: 2 16:09:00 -88.974735 0.927824 BFGS: 3 16:09:00 -89.054939 0.665709 BFGS: 4 16:09:00 -89.108361 0.390961 BFGS: 5 16:09:00 -89.133758 0.103071 BFGS: 6 16:09:01 -89.135899 0.048689 BFGS: 7 16:09:01 -89.136046 0.048709 BFGS: 8 16:09:01 -89.146266 0.049707 BFGS: 9 16:09:02 -89.155838 0.070283 BFGS: 10 16:09:02 -89.166892 0.049131 BFGS: 11 16:09:03 -89.177134 0.047730 BFGS: 12 16:09:03 -89.186741 0.049700 BFGS: 13 16:09:03 -89.195367 0.049402 BFGS: 14 16:09:03 -89.202500 0.046275 BFGS: 15 16:09:04 -89.207487 0.039308 BFGS: 16 16:09:04 -89.209533 0.025939 BFGS: 17 16:09:04 -89.209672 0.020861 BFGS: 18 16:09:05 -89.209907 0.002391 BFGS: 19 16:09:05 -89.209908 0.000905 BFGS: 20 16:09:05 -89.209908 0.000082 BFGS: 21 16:09:06 -89.209908 0.000079 BFGS: 22 16:09:06 -89.209908 0.000077 BFGS: 23 16:09:06 -89.209908 0.000073 BFGS: 24 16:09:06 -89.209908 0.000067 BFGS: 25 16:09:07 -89.209908 0.000084 BFGS: 26 16:09:07 -89.209908 0.000140 BFGS: 27 16:09:07 -89.209908 0.000235 BFGS: 28 16:09:07 -89.209908 0.000390 BFGS: 29 16:09:07 -89.209909 0.000645 BFGS: 30 16:09:07 -89.209909 0.001072 BFGS: 31 16:09:08 -89.209911 0.001817 BFGS: 32 16:09:08 -89.209914 0.002527 BFGS: 33 16:09:08 -89.209917 0.003083 BFGS: 34 16:09:08 -89.209921 0.003568 BFGS: 35 16:09:08 -89.209925 0.004018 BFGS: 36 16:09:08 -89.209929 0.004452 BFGS: 37 16:09:08 -89.209934 0.004879 BFGS: 38 16:09:08 -89.209939 0.005302 BFGS: 39 16:09:09 -89.209944 0.005723 BFGS: 40 16:09:09 -89.209950 0.006143 BFGS: 41 16:09:09 -89.209956 0.006562 BFGS: 42 16:09:09 -89.209962 0.006978 BFGS: 43 16:09:09 -89.209969 0.007390 BFGS: 44 16:09:09 -89.209977 0.007797 BFGS: 45 16:09:09 -89.209986 0.008198 BFGS: 46 16:09:09 -89.209995 0.008591 BFGS: 47 16:09:09 -89.210005 0.008975 BFGS: 48 16:09:09 -89.210017 0.009350 BFGS: 49 16:09:09 -89.210029 0.009713 BFGS: 50 16:09:09 -89.210043 0.010065 BFGS: 51 16:09:09 -89.210058 0.010402 BFGS: 52 16:09:09 -89.210075 0.010773 BFGS: 53 16:09:09 -89.210093 0.011169 BFGS: 54 16:09:10 -89.210113 0.011561 BFGS: 55 16:09:10 -89.210135 0.011958 BFGS: 56 16:09:10 -89.210159 0.012361 BFGS: 57 16:09:10 -89.210184 0.012767 BFGS: 58 16:09:10 -89.210211 0.013173 BFGS: 59 16:09:10 -89.210240 0.013578 BFGS: 60 16:09:10 -89.210271 0.013985 BFGS: 61 16:09:10 -89.210304 0.014412 BFGS: 62 16:09:10 -89.210339 0.014851 BFGS: 63 16:09:10 -89.210376 0.015303 BFGS: 64 16:09:11 -89.210414 0.015772 BFGS: 65 16:09:11 -89.210454 0.016254 BFGS: 66 16:09:11 -89.210497 0.016745 BFGS: 67 16:09:11 -89.210541 0.017245 BFGS: 68 16:09:11 -89.210587 0.017752 BFGS: 69 16:09:11 -89.210635 0.018263 BFGS: 70 16:09:11 -89.210685 0.018778 BFGS: 71 16:09:11 -89.210737 0.019295 BFGS: 72 16:09:11 -89.210793 0.019815 BFGS: 73 16:09:11 -89.210850 0.020352 BFGS: 74 16:09:11 -89.210910 0.021056 BFGS: 75 16:09:11 -89.210973 0.022225 BFGS: 76 16:09:11 -89.211039 0.023451 BFGS: 77 16:09:12 -89.211108 0.024739 BFGS: 78 16:09:12 -89.211181 0.026087 BFGS: 79 16:09:12 -89.211256 0.027497 BFGS: 80 16:09:12 -89.211336 0.028976 BFGS: 81 16:09:12 -89.211418 0.030527 BFGS: 82 16:09:12 -89.211505 0.032151 BFGS: 83 16:09:12 -89.211595 0.033854 BFGS: 84 16:09:12 -89.211690 0.035637 BFGS: 85 16:09:12 -89.211789 0.037506 BFGS: 86 16:09:12 -89.211892 0.039462 BFGS: 87 16:09:12 -89.212001 0.041510 BFGS: 88 16:09:13 -89.212114 0.043653 BFGS: 89 16:09:13 -89.212232 0.045894 BFGS: 90 16:09:13 -89.212356 0.048238 BFGS: 91 16:09:13 -89.212486 0.050691 BFGS: 92 16:09:13 -89.212622 0.053257 BFGS: 93 16:09:13 -89.212764 0.055939 BFGS: 94 16:09:13 -89.212914 0.058744 BFGS: 95 16:09:13 -89.213070 0.061677 BFGS: 96 16:09:13 -89.213234 0.064745 BFGS: 97 16:09:13 -89.213407 0.067953 BFGS: 98 16:09:13 -89.213589 0.071305 BFGS: 99 16:09:13 -89.213782 0.074808 BFGS: 100 16:09:13 -89.213985 0.078466 BFGS: 101 16:09:13 -89.214201 0.082284 BFGS: 102 16:09:13 -89.214431 0.086268 BFGS: 103 16:09:13 -89.214676 0.090420 BFGS: 104 16:09:13 -89.214938 0.094745 BFGS: 105 16:09:14 -89.215220 0.099245 BFGS: 106 16:09:14 -89.215524 0.103920 BFGS: 107 16:09:14 -89.215854 0.108774 BFGS: 108 16:09:14 -89.216212 0.113803 BFGS: 109 16:09:14 -89.216603 0.119004 BFGS: 110 16:09:14 -89.217033 0.124371 BFGS: 111 16:09:14 -89.217505 0.129895 BFGS: 112 16:09:14 -89.218027 0.135565 BFGS: 113 16:09:14 -89.218607 0.141364 BFGS: 114 16:09:14 -89.219252 0.147274 BFGS: 115 16:09:14 -89.219972 0.153271 BFGS: 116 16:09:15 -89.220779 0.159324 BFGS: 117 16:09:15 -89.221684 0.165398 BFGS: 118 16:09:15 -89.222704 0.171453 BFGS: 119 16:09:15 -89.223857 0.177422 BFGS: 120 16:09:15 -89.225153 0.183306 BFGS: 121 16:09:15 -89.226643 0.188903 BFGS: 122 16:09:15 -89.228305 0.194398 BFGS: 123 16:09:15 -89.230316 0.198947 BFGS: 124 16:09:15 -89.232315 0.204548 BFGS: 125 16:09:15 -89.236020 0.201748 BFGS: 126 16:09:15 -89.237651 0.211064 BFGS: 127 16:09:15 -89.241421 0.209815 BFGS: 128 16:09:15 -89.244664 0.213606 BFGS: 129 16:09:15 -89.249617 0.211497 BFGS: 130 16:09:16 -89.255277 0.211214 BFGS: 131 16:09:16 -89.264380 0.219716 BFGS: 132 16:09:16 -89.275130 0.223788 BFGS: 133 16:09:16 -89.293551 0.231082 BFGS: 134 16:09:16 -89.307321 0.221205 BFGS: 135 16:09:16 -89.325184 0.211217 BFGS: 136 16:09:16 -89.348904 0.175939 BFGS: 137 16:09:16 -89.371227 0.134149 BFGS: 138 16:09:16 -89.392816 0.069628 BFGS: 139 16:09:16 -89.400775 0.023182 BFGS: 140 16:09:16 -89.401482 0.010057 BFGS: 141 16:09:16 -89.401784 0.006384 BFGS: 142 16:09:16 -89.401911 0.001824 BFGS: 143 16:09:16 -89.401917 0.000390 BFGS: 144 16:09:16 -89.401918 0.000025 BFGS: 145 16:09:16 -89.401918 0.000009 BFGS: 146 16:09:16 -89.401918 0.000002 BFGS: 147 16:09:17 -89.401918 0.000000 BFGS: 148 16:09:17 -89.401918 0.000000 Minimization converged after 148 steps. Maximum force component: 3.3158754615767604e-10 eV/Angstrom Maximum stress component: 9.923439473929353e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.29632552e-29 4.82097616e-29 4.16952876e-01] [0.00000000e+00 1.03900403e-16 5.83047124e-01] [6.66666667e-01 3.33333333e-01 7.50286209e-01] [6.66666667e-01 3.33333333e-01 9.16380458e-01] [3.33333333e-01 6.66666667e-01 8.36195424e-02] [3.33333333e-01 6.66666667e-01 2.49713791e-01] [1.14897458e-17 0.00000000e+00 2.49675873e-01] [1.00000000e+00 2.41048808e-28 7.50324127e-01] [6.66666667e-01 3.33333333e-01 5.83009207e-01] [6.66666667e-01 3.33333333e-01 8.36574600e-02] [3.33333333e-01 6.66666667e-01 9.16342540e-01] [3.33333333e-01 6.66666667e-01 4.16990793e-01]] cellpar = Cell([[2.4184927357456596, 5.465993433342327e-18, -9.429117439525312e-16], [-1.2092463678728298, 2.094476148023869, 1.8357906618370007e-14], [-5.120126878101218e-15, 3.1911918130809736e-13, 19.83705118340045]]) forces = [[-8.55873047e-26 5.33425860e-24 3.31587546e-10] [ 8.55894245e-26 -5.33425860e-24 -3.31587546e-10] [-8.55870927e-26 5.33425860e-24 3.31587546e-10] [ 8.55897425e-26 -5.33425878e-24 -3.31587546e-10] [-8.55860328e-26 5.33425639e-24 3.31587546e-10] [ 8.55896365e-26 -5.33425860e-24 -3.31587546e-10] [ 2.75415639e-26 -1.71643644e-24 -1.06696841e-10] [-2.75396560e-26 1.71643461e-24 1.06696841e-10] [ 2.75419878e-26 -1.71643718e-24 -1.06696841e-10] [-2.75375362e-26 1.71643497e-24 1.06696841e-10] [ 2.75415639e-26 -1.71643644e-24 -1.06696841e-10] [-2.75396560e-26 1.71643461e-24 1.06696841e-10]] stress = [ 9.92343947e-11 9.92343947e-11 -4.83503799e-12 -1.60819044e-24 1.15690443e-25 -8.74821383e-28] energy per atom = -7.450159802835476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0