element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_cI40_204_ab_g_c Parameter names: ['a', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2168', '0.2596722', '0.76000304'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.2596722 0.76000304] [0.25 0.25 0.25 ]] spacegroup = 204 cell = [[7.2168, 0, 0], [0, 7.2168, 0], [0, 0, 7.2168]] ========================================= Step Time Energy fmax BFGS: 0 16:27:45 -195.158798 6.631185 BFGS: 1 16:27:45 -196.318755 6.548889 BFGS: 2 16:27:46 -197.487220 6.469008 BFGS: 3 16:27:46 -198.748383 6.395022 BFGS: 4 16:27:47 -200.233285 6.331176 BFGS: 5 16:27:47 -201.684471 6.265726 BFGS: 6 16:27:48 -203.334350 6.205740 BFGS: 7 16:27:48 -204.989057 6.143823 BFGS: 8 16:27:48 -206.832522 6.113851 BFGS: 9 16:27:49 -208.742173 6.052196 BFGS: 10 16:27:49 -210.845884 5.991608 BFGS: 11 16:27:50 -213.093141 5.932136 BFGS: 12 16:27:50 -215.541867 5.876300 BFGS: 13 16:27:51 -218.205133 5.826990 BFGS: 14 16:27:52 -221.119460 5.788038 BFGS: 15 16:27:52 -224.314539 5.763540 BFGS: 16 16:27:53 -227.811453 5.757597 BFGS: 17 16:27:53 -231.585379 5.773599 BFGS: 18 16:27:53 -235.472790 5.810385 BFGS: 19 16:27:53 -239.019948 5.858800 BFGS: 20 16:27:54 -241.829771 5.893155 BFGS: 21 16:27:54 -244.083378 5.921052 BFGS: 22 16:27:55 -246.048383 5.933155 BFGS: 23 16:27:55 -247.787464 5.960351 BFGS: 24 16:27:56 -249.452721 6.125720 BFGS: 25 16:27:56 -251.785962 7.668166 BFGS: 26 16:27:57 -254.722551 4.339014 BFGS: 27 16:27:57 -255.209683 2.741725 BFGS: 28 16:27:58 -255.626151 2.447597 BFGS: 29 16:27:58 -256.020331 2.260968 BFGS: 30 16:27:59 -256.391910 2.102095 BFGS: 31 16:27:59 -256.740982 1.953807 BFGS: 32 16:27:59 -257.067839 1.811460 BFGS: 33 16:27:59 -257.372837 1.673583 BFGS: 34 16:28:00 -257.656363 1.539646 BFGS: 35 16:28:00 -257.918825 1.409448 BFGS: 36 16:28:00 -258.160650 1.282942 BFGS: 37 16:28:01 -258.382282 1.160178 BFGS: 38 16:28:01 -258.584184 1.041273 BFGS: 39 16:28:02 -258.766846 0.926359 BFGS: 40 16:28:02 -258.930782 0.815350 BFGS: 41 16:28:03 -259.071146 0.680038 BFGS: 42 16:28:03 -259.191595 0.607653 BFGS: 43 16:28:03 -259.294954 0.512769 BFGS: 44 16:28:04 -259.381363 0.401912 BFGS: 45 16:28:04 -259.451621 0.289229 BFGS: 46 16:28:05 -259.505908 0.183294 BFGS: 47 16:28:05 -259.543469 0.114180 BFGS: 48 16:28:06 -259.563898 0.086950 BFGS: 49 16:28:06 -259.567844 0.068284 BFGS: 50 16:28:06 -259.567932 0.053303 BFGS: 51 16:28:07 -259.568097 0.001276 BFGS: 52 16:28:08 -259.568125 0.000181 BFGS: 53 16:28:08 -259.568130 0.000009 BFGS: 54 16:28:09 -259.568130 0.000001 BFGS: 55 16:28:09 -259.568130 0.000000 Minimization converged after 55 steps. Maximum force component: 1.0017217187567981e-09 eV/Angstrom Maximum stress component: 6.190974399072497e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.27215176e-53 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.27215176e-53 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.95400722e-01 8.06858317e-01] [2.64290313e-36 7.04599278e-01 8.06858317e-01] [1.23059565e-36 2.95400722e-01 1.93141683e-01] [0.00000000e+00 7.04599278e-01 1.93141683e-01] [8.06858317e-01 0.00000000e+00 2.95400722e-01] [8.06858317e-01 2.66837218e-36 7.04599278e-01] [1.93141683e-01 7.78673172e-37 2.95400722e-01] [1.93141683e-01 0.00000000e+00 7.04599278e-01] [2.95400722e-01 8.06858317e-01 0.00000000e+00] [7.04599278e-01 8.06858317e-01 2.33534797e-36] [2.95400722e-01 1.93141683e-01 1.25288106e-36] [7.04599278e-01 1.93141683e-01 0.00000000e+00] [5.00000000e-01 7.95400722e-01 3.06858317e-01] [5.00000000e-01 2.04599278e-01 3.06858317e-01] [5.00000000e-01 7.95400722e-01 6.93141683e-01] [5.00000000e-01 2.04599278e-01 6.93141683e-01] [3.06858317e-01 5.00000000e-01 7.95400722e-01] [3.06858317e-01 5.00000000e-01 2.04599278e-01] [6.93141683e-01 5.00000000e-01 7.95400722e-01] [6.93141683e-01 5.00000000e-01 2.04599278e-01] [7.95400722e-01 3.06858317e-01 5.00000000e-01] [2.04599278e-01 3.06858317e-01 5.00000000e-01] [7.95400722e-01 6.93141683e-01 5.00000000e-01] [2.04599278e-01 6.93141683e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[7.657703868817027, 9.69345523559726e-37, 0.0], [6.931622159087875e-37, 7.657703868817027, 0.0], [0.0, 0.0, 7.657703868817027]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.04210716e-27 -5.82686239e-10 -1.00172172e-09] [-2.39218183e-27 5.82686239e-10 -1.00172172e-09] [-5.27437586e-47 -5.82686239e-10 1.00172172e-09] [-2.67408878e-27 5.82686239e-10 1.00172172e-09] [-1.00172172e-09 4.12389595e-27 -5.82686239e-10] [-1.00172172e-09 -2.73852465e-27 5.82686239e-10] [ 1.00172172e-09 1.26802300e-46 -5.82686239e-10] [ 1.00172172e-09 -3.44731927e-27 5.82686239e-10] [-5.82686239e-10 -1.00172172e-09 4.97767128e-27] [ 5.82686239e-10 -1.00172172e-09 -2.31969147e-27] [-5.82686239e-10 1.00172172e-09 0.00000000e+00] [ 5.82686239e-10 1.00172172e-09 -2.64992533e-27] [-2.89961434e-27 -5.82686239e-10 -1.00172172e-09] [ 5.27437586e-47 5.82686239e-10 -1.00172172e-09] [ 3.54397308e-28 -5.82686239e-10 1.00172172e-09] [ 2.54320341e-27 5.82686239e-10 1.00172172e-09] [-1.00172172e-09 -2.16665627e-27 -5.82686239e-10] [-1.00172172e-09 -1.26802300e-46 5.82686239e-10] [ 1.00172172e-09 1.04708296e-28 -5.82686239e-10] [ 1.00172172e-09 2.06194797e-27 5.82686239e-10] [-5.82686239e-10 -1.00172172e-09 -2.31969147e-27] [ 5.82686239e-10 -1.00172172e-09 0.00000000e+00] [-5.82686239e-10 1.00172172e-09 8.53775333e-28] [ 5.82686239e-10 1.00172172e-09 1.45786165e-27] [-2.83517846e-27 3.29911676e-26 -3.40221416e-26] [-1.54646098e-26 -1.28871748e-26 -1.85575318e-26] [-6.18584392e-27 3.40221416e-26 3.29911676e-26] [-7.47456141e-27 -1.75265578e-26 6.18584392e-27] [-1.36604053e-26 -1.23716878e-26 3.19601936e-26] [-1.03097399e-27 8.76327889e-27 3.09292196e-26] [ 2.16504537e-26 -2.16504537e-26 -1.03741757e-26] [ 1.38537130e-27 3.50531156e-26 -2.26814277e-26]] stress = [6.19097440e-11 6.19097440e-11 6.19097440e-11 0.00000000e+00 0.00000000e+00 1.46937274e-28] energy per atom = -6.387772943479823 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0