element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_82_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8464', '0.57415446', '0.7098581', '0.73062541', '0.53483226', '0.50330805', '0.79536838', '0.17467696', '0.17694735', '0.32452774', '0.76675232'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.7098581 0.23062541 0.28483226] [0.50330805 0.29536838 0.92467696] [0.67694735 0.32452774 0.01675232]] spacegroup = 82 cell = [[8.8464, 0, 0], [0, 8.8464, 0], [0, 0, 5.0792]] ========================================= Step Time Energy fmax BFGS: 0 18:02:43 -156.778070 0.3423 BFGS: 1 18:02:43 -156.798557 0.3230 BFGS: 2 18:02:43 -156.816813 0.3147 BFGS: 3 18:02:43 -156.829709 0.3259 BFGS: 4 18:02:43 -156.867082 0.3118 BFGS: 5 18:02:44 -156.892805 0.3948 BFGS: 6 18:02:44 -156.930603 0.4475 BFGS: 7 18:02:44 -156.970901 0.4767 BFGS: 8 18:02:44 -157.014856 0.3848 BFGS: 9 18:02:44 -157.054519 0.4060 BFGS: 10 18:02:44 -157.094916 0.4227 BFGS: 11 18:02:44 -157.136125 0.4348 BFGS: 12 18:02:44 -157.178123 0.4433 BFGS: 13 18:02:44 -157.220950 0.4495 BFGS: 14 18:02:44 -157.264829 0.5302 BFGS: 15 18:02:44 -157.310900 0.6373 BFGS: 16 18:02:44 -157.367040 0.5543 BFGS: 17 18:02:44 -157.405206 0.6127 BFGS: 18 18:02:44 -157.456686 0.8181 BFGS: 19 18:02:44 -157.512442 0.4897 BFGS: 20 18:02:44 -157.559844 0.5044 BFGS: 21 18:02:44 -157.605392 0.4959 BFGS: 22 18:02:44 -157.645288 0.4820 BFGS: 23 18:02:44 -157.680299 0.4624 BFGS: 24 18:02:44 -157.711074 0.4374 BFGS: 25 18:02:44 -157.738137 0.4064 BFGS: 26 18:02:44 -157.761820 0.3692 BFGS: 27 18:02:44 -157.782275 0.3246 BFGS: 28 18:02:44 -157.799416 0.2716 BFGS: 29 18:02:44 -157.813005 0.2050 BFGS: 30 18:02:44 -157.821090 0.1465 BFGS: 31 18:02:44 -157.825601 0.1175 BFGS: 32 18:02:44 -157.830012 0.1176 BFGS: 33 18:02:44 -157.832260 0.1001 BFGS: 34 18:02:44 -157.835222 0.3222 BFGS: 35 18:02:44 -157.841423 0.1036 BFGS: 36 18:02:44 -157.849312 0.3921 BFGS: 37 18:02:44 -157.856582 0.4418 BFGS: 38 18:02:44 -157.864148 0.4157 BFGS: 39 18:02:44 -157.870512 0.3965 BFGS: 40 18:02:44 -157.876192 0.3253 BFGS: 41 18:02:45 -157.881239 0.2194 BFGS: 42 18:02:45 -157.885721 0.1039 BFGS: 43 18:02:45 -157.889774 0.1181 BFGS: 44 18:02:45 -157.893572 0.1578 BFGS: 45 18:02:45 -157.897288 0.2475 BFGS: 46 18:02:45 -157.901054 0.3201 BFGS: 47 18:02:45 -157.904952 0.3738 BFGS: 48 18:02:45 -157.909016 0.4075 BFGS: 49 18:02:45 -157.913236 0.4185 BFGS: 50 18:02:45 -157.917544 0.3976 BFGS: 51 18:02:45 -157.921555 0.3838 BFGS: 52 18:02:45 -157.925408 0.3392 BFGS: 53 18:02:45 -157.927361 0.2168 BFGS: 54 18:02:45 -157.929097 0.0809 BFGS: 55 18:02:45 -157.929601 0.0821 BFGS: 56 18:02:45 -157.929949 0.0841 BFGS: 57 18:02:45 -157.930050 0.0814 BFGS: 58 18:02:45 -157.930247 0.0801 BFGS: 59 18:02:45 -157.930280 0.0917 BFGS: 60 18:02:45 -157.930350 0.1001 BFGS: 61 18:02:45 -157.930470 0.0788 BFGS: 62 18:02:45 -157.930634 0.0561 BFGS: 63 18:02:45 -157.930788 0.0544 BFGS: 64 18:02:45 -157.931005 0.0525 BFGS: 65 18:02:45 -157.931232 0.0517 BFGS: 66 18:02:45 -157.931385 0.0586 BFGS: 67 18:02:45 -157.931409 0.0625 BFGS: 68 18:02:45 -157.931375 0.0904 BFGS: 69 18:02:45 -157.931354 0.1256 BFGS: 70 18:02:45 -157.931414 0.1352 BFGS: 71 18:02:45 -157.931604 0.0929 BFGS: 72 18:02:45 -157.931845 0.0252 BFGS: 73 18:02:45 -157.932022 0.0198 BFGS: 74 18:02:46 -157.932179 0.0431 BFGS: 75 18:02:46 -157.932396 0.0613 BFGS: 76 18:02:46 -157.932575 0.0549 BFGS: 77 18:02:46 -157.932599 0.0220 BFGS: 78 18:02:46 -157.932535 0.0142 BFGS: 79 18:02:46 -157.932491 0.0208 BFGS: 80 18:02:46 -157.932441 0.0363 BFGS: 81 18:02:46 -157.932388 0.0583 BFGS: 82 18:02:46 -157.932369 0.0855 BFGS: 83 18:02:46 -157.932469 0.1044 BFGS: 84 18:02:46 -157.932749 0.0885 BFGS: 85 18:02:46 -157.933094 0.0381 BFGS: 86 18:02:46 -157.933277 0.0042 BFGS: 87 18:02:46 -157.933306 0.0003 BFGS: 88 18:02:46 -157.933306 0.0001 BFGS: 89 18:02:46 -157.933306 0.0000 BFGS: 90 18:02:46 -157.933306 0.0000 BFGS: 91 18:02:46 -157.933306 0.0000 BFGS: 92 18:02:46 -157.933306 0.0000 BFGS: 93 18:02:46 -157.933306 0.0000 Minimization converged after 93 steps. Maximum force component: 6.0840379933575864e-09 eV/Angstrom Maximum stress component: 5.996633941518016e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[6.98051453e-01 1.98051453e-01 2.50000000e-01] [3.01948547e-01 8.01948547e-01 2.50000000e-01] [1.98051453e-01 3.01948547e-01 7.50000000e-01] [8.01948547e-01 6.98051453e-01 7.50000000e-01] [1.98051453e-01 6.98051453e-01 7.50000000e-01] [8.01948547e-01 3.01948547e-01 7.50000000e-01] [6.98051453e-01 8.01948547e-01 2.50000000e-01] [3.01948547e-01 1.98051453e-01 2.50000000e-01] [5.00000000e-01 3.08480623e-01 8.61387144e-01] [5.00000000e-01 6.91519377e-01 8.61387144e-01] [3.08480623e-01 5.00000000e-01 1.38612856e-01] [6.91519377e-01 5.00000000e-01 1.38612856e-01] [1.88923204e-11 8.08480623e-01 3.61387144e-01] [1.00000000e+00 1.91519377e-01 3.61387144e-01] [8.08480623e-01 1.00000000e+00 6.38612856e-01] [1.91519377e-01 1.88921249e-11 6.38612856e-01] [6.72208117e-01 3.27791883e-01 1.56587966e-11] [3.27791883e-01 6.72208117e-01 1.56587966e-11] [3.27791883e-01 3.27791883e-01 1.00000000e+00] [6.72208117e-01 6.72208117e-01 1.00000000e+00] [1.72208117e-01 8.27791883e-01 5.00000000e-01] [8.27791883e-01 1.72208117e-01 5.00000000e-01] [8.27791883e-01 8.27791883e-01 5.00000000e-01] [1.72208117e-01 1.72208117e-01 5.00000000e-01]] cellpar = Cell([[8.488308137987394, -4.4605370256312e-17, -1.7891325832006613e-35], [4.460537025631199e-17, 8.488308137987392, 8.161976965769921e-20], [-1.3550416198030016e-36, 4.874025022809669e-20, 4.64185237806384]]) forces = [[ 2.04809565e-09 -1.40080118e-09 2.08237533e-09] [-2.04809565e-09 1.40080118e-09 2.08237533e-09] [-1.40080118e-09 -2.04809565e-09 -2.08237533e-09] [ 1.40080118e-09 2.04809565e-09 -2.08237533e-09] [ 2.04809565e-09 -1.40080118e-09 2.08237533e-09] [-2.04809565e-09 1.40080118e-09 2.08237533e-09] [-1.40080118e-09 -2.04809565e-09 -2.08237533e-09] [ 1.40080118e-09 2.04809565e-09 -2.08237533e-09] [-2.49478959e-09 -3.51619232e-10 5.14740614e-10] [ 2.49478959e-09 3.51619232e-10 5.14740614e-10] [-3.51619232e-10 2.49478959e-09 -5.14740614e-10] [ 3.51619232e-10 -2.49478959e-09 -5.14740614e-10] [-2.49478959e-09 -3.51619232e-10 5.14740614e-10] [ 2.49478959e-09 3.51619232e-10 5.14740614e-10] [-3.51619232e-10 2.49478959e-09 -5.14740614e-10] [ 3.51619232e-10 -2.49478959e-09 -5.14740614e-10] [-2.93586469e-09 6.08403799e-09 -1.96578416e-10] [ 2.93586469e-09 -6.08403799e-09 -1.96578416e-10] [ 6.08403799e-09 2.93586469e-09 1.96578416e-10] [-6.08403799e-09 -2.93586469e-09 1.96578416e-10] [-2.93586469e-09 6.08403799e-09 -1.96578416e-10] [ 2.93586469e-09 -6.08403799e-09 -1.96578416e-10] [ 6.08403799e-09 2.93586469e-09 1.96578416e-10] [-6.08403799e-09 -2.93586469e-09 1.96578416e-10]] stress = [ 5.99663394e-11 5.99663394e-11 -4.84388122e-11 -6.76355253e-30 2.17075551e-47 1.52021300e-44] energy per atom = -6.484547775330909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI24_82_2g_g, while relaxed is A2B_tI24_119_hi_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.