element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:52:11 -220.327699 0.279413 BFGS: 1 15:52:12 -220.339976 0.268030 BFGS: 2 15:52:12 -220.346135 0.251411 BFGS: 3 15:52:13 -220.347560 0.243978 BFGS: 4 15:52:13 -220.354363 0.192255 BFGS: 5 15:52:14 -220.358274 0.149120 BFGS: 6 15:52:14 -220.362075 0.097840 BFGS: 7 15:52:15 -220.365040 0.082632 BFGS: 8 15:52:15 -220.368011 0.090642 BFGS: 9 15:52:15 -220.369321 0.048457 BFGS: 10 15:52:16 -220.369603 0.010096 BFGS: 11 15:52:16 -220.369624 0.008344 BFGS: 12 15:52:16 -220.369626 0.008151 BFGS: 13 15:52:17 -220.369633 0.007353 BFGS: 14 15:52:18 -220.369645 0.006106 BFGS: 15 15:52:19 -220.369660 0.006648 BFGS: 16 15:52:19 -220.369669 0.003688 BFGS: 17 15:52:20 -220.369672 0.000807 BFGS: 18 15:52:21 -220.369672 0.000063 BFGS: 19 15:52:21 -220.369672 0.000004 BFGS: 20 15:52:22 -220.369672 0.000000 BFGS: 21 15:52:22 -220.369672 0.000000 BFGS: 22 15:52:23 -220.369672 0.000000 Minimization converged after 22 steps. Maximum force component: 3.201752310037313e-09 eV/Angstrom Maximum stress component: 2.3603698379990455e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.24951625e-01] [0.00000000e+00 1.01731947e-16 4.75048375e-01] [6.66666667e-01 3.33333333e-01 8.58284959e-01] [6.66666667e-01 3.33333333e-01 8.08381708e-01] [3.33333333e-01 6.66666667e-01 1.91618292e-01] [3.33333333e-01 6.66666667e-01 1.41715041e-01] [7.38768470e-18 0.00000000e+00 6.08413957e-01] [0.00000000e+00 1.01731947e-16 3.91586043e-01] [6.66666667e-01 3.33333333e-01 9.41747290e-01] [6.66666667e-01 3.33333333e-01 7.24919377e-01] [3.33333333e-01 6.66666667e-01 2.75080623e-01] [3.33333333e-01 6.66666667e-01 5.82527101e-02] [1.17652012e-17 0.00000000e+00 6.58338308e-01] [0.00000000e+00 1.01731947e-16 3.41661692e-01] [6.66666667e-01 3.33333333e-01 9.91671642e-01] [6.66666667e-01 3.33333333e-01 6.74995025e-01] [3.33333333e-01 6.66666667e-01 3.25004975e-01] [3.33333333e-01 6.66666667e-01 8.32835833e-03] [0.00000000e+00 0.00000000e+00 8.74993442e-01] [0.00000000e+00 0.00000000e+00 1.25006558e-01] [6.66666667e-01 3.33333333e-01 2.08326775e-01] [6.66666667e-01 3.33333333e-01 4.58339892e-01] [3.33333333e-01 6.66666667e-01 5.41660108e-01] [3.33333333e-01 6.66666667e-01 7.91673225e-01] [0.00000000e+00 0.00000000e+00 9.25042908e-01] [0.00000000e+00 0.00000000e+00 7.49570917e-02] [6.66666667e-01 3.33333333e-01 2.58376242e-01] [6.66666667e-01 3.33333333e-01 4.08290425e-01] [3.33333333e-01 6.66666667e-01 5.91709575e-01] [3.33333333e-01 6.66666667e-01 7.41623758e-01]] cellpar = Cell([[2.520412832883715, -7.144948886796593e-20, 8.900835663766204e-18], [-1.2602064164418572, 2.1827415413015996, -8.90042457446049e-18], [-1.1208883651283985e-16, -6.348305404265422e-17, 30.908670562302444]]) forces = [[-1.16106724e-26 -6.57624300e-27 3.20175231e-09] [ 1.16107276e-26 6.57619517e-27 -3.20175231e-09] [-1.16104791e-26 -6.57609951e-27 3.20175231e-09] [ 1.16108381e-26 6.57614734e-27 -3.20175231e-09] [-1.16103410e-26 -6.57643432e-27 3.20175231e-09] [ 1.16107276e-26 6.57633866e-27 -3.20175231e-09] [ 9.36680104e-27 5.30527228e-27 -2.58289469e-09] [-9.36666987e-27 -5.30484181e-27 2.58289469e-09] [ 9.36702196e-27 5.30508096e-27 -2.58289469e-09] [-9.36630398e-27 -5.30498530e-27 2.58289469e-09] [ 9.36685627e-27 5.30536794e-27 -2.58289469e-09] [-9.36652489e-27 -5.30498530e-27 2.58289469e-09] [-5.82689844e-27 -3.30006541e-27 1.60674963e-09] [ 5.82685012e-27 3.29989801e-27 -1.60674963e-09] [-5.82688464e-27 -3.29994584e-27 1.60674963e-09] [ 5.82670514e-27 3.29996975e-27 -1.60674963e-09] [-5.82673276e-27 -3.30037631e-27 1.60674963e-09] [ 5.82656707e-27 3.30035239e-27 -1.60674963e-09] [ 1.01761631e-27 5.76371363e-28 -2.80647351e-10] [-1.01769916e-27 -5.76514853e-28 2.80647351e-10] [ 1.01753347e-27 5.76419193e-28 -2.80647351e-10] [-1.01749895e-27 -5.76742045e-28 2.80647351e-10] [ 1.01753347e-27 5.76419193e-28 -2.80647351e-10] [-1.01758870e-27 -5.76610513e-28 2.80647351e-10] [-3.40748258e-27 -1.93050750e-27 9.39740445e-10] [ 3.40748258e-27 1.93050750e-27 -9.39740445e-10] [-3.40731690e-27 -1.93041184e-27 9.39740445e-10] [ 3.40739974e-27 1.93031618e-27 -9.39740445e-10] [-3.40726167e-27 -1.93050750e-27 9.39740445e-10] [ 3.40748258e-27 1.93050750e-27 -9.39740445e-10]] stress = [-8.12909893e-11 -8.12909893e-11 -2.36036984e-10 -4.95513716e-26 8.52415842e-26 9.29159141e-26] energy per atom = -7.345655721992756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0