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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 17:09:37 -158.210332 0.744128 BFGS: 1 17:09:37 -158.299491 0.711469 BFGS: 2 17:09:38 -158.525942 0.464542 BFGS: 3 17:09:38 -158.567715 0.406256 BFGS: 4 17:09:38 -158.632341 0.384752 BFGS: 5 17:09:39 -158.710940 0.431825 BFGS: 6 17:09:39 -158.779894 0.371291 BFGS: 7 17:09:40 -158.812113 0.308486 BFGS: 8 17:09:40 -158.898539 0.305937 BFGS: 9 17:09:41 -158.941742 0.246088 BFGS: 10 17:09:42 -158.979057 0.194262 BFGS: 11 17:09:42 -159.002398 0.143437 BFGS: 12 17:09:43 -159.024963 0.227713 BFGS: 13 17:09:44 -159.031530 0.232058 BFGS: 14 17:09:44 -159.055633 0.243739 BFGS: 15 17:09:45 -159.057311 0.336073 BFGS: 16 17:09:45 -159.081870 0.426175 BFGS: 17 17:09:46 -159.111096 0.442155 BFGS: 18 17:09:46 -159.141681 0.432608 BFGS: 19 17:09:47 -159.171285 0.401766 BFGS: 20 17:09:47 -159.198719 0.360450 BFGS: 21 17:09:47 -159.223080 0.308495 BFGS: 22 17:09:48 -159.243784 0.249958 BFGS: 23 17:09:48 -159.260253 0.183630 BFGS: 24 17:09:48 -159.273544 0.136377 BFGS: 25 17:09:49 -159.283618 0.123703 BFGS: 26 17:09:49 -159.285504 0.130778 BFGS: 27 17:09:49 -159.288170 0.134092 BFGS: 28 17:09:50 -159.290330 0.139440 BFGS: 29 17:09:50 -159.292746 0.135555 BFGS: 30 17:09:51 -159.293636 0.129560 BFGS: 31 17:09:51 -159.294999 0.119288 BFGS: 32 17:09:52 -159.297612 0.146712 BFGS: 33 17:09:53 -159.302550 0.214815 BFGS: 34 17:09:54 -159.307295 0.239130 BFGS: 35 17:09:54 -159.312343 0.240112 BFGS: 36 17:09:54 -159.317353 0.225984 BFGS: 37 17:09:55 -159.322094 0.201495 BFGS: 38 17:09:55 -159.326242 0.169432 BFGS: 39 17:09:55 -159.329581 0.131940 BFGS: 40 17:09:55 -159.331902 0.090468 BFGS: 41 17:09:55 -159.333079 0.046719 BFGS: 42 17:09:55 -159.333198 0.034614 BFGS: 43 17:09:55 -159.330928 0.053716 BFGS: 44 17:09:55 -159.332491 0.025083 BFGS: 45 17:09:55 -159.332547 0.011638 BFGS: 46 17:09:55 -159.332486 0.007815 BFGS: 47 17:09:55 -159.332224 0.008120 BFGS: 48 17:09:55 -159.332104 0.008113 BFGS: 49 17:09:55 -159.332049 0.008525 BFGS: 50 17:09:55 -159.332276 0.009199 BFGS: 51 17:09:55 -159.332515 0.008799 BFGS: 52 17:09:55 -159.332816 0.008119 BFGS: 53 17:09:55 -159.333176 0.009581 BFGS: 54 17:09:55 -159.333648 0.013232 BFGS: 55 17:09:55 -159.334109 0.016472 BFGS: 56 17:09:56 -159.334274 0.015586 BFGS: 57 17:09:56 -159.334016 0.009549 BFGS: 58 17:09:56 -159.333773 0.003720 BFGS: 59 17:09:56 -159.333717 0.000690 BFGS: 60 17:09:57 -159.333740 0.000232 BFGS: 61 17:09:57 -159.333757 0.000042 BFGS: 62 17:09:57 -159.333762 0.000006 BFGS: 63 17:09:57 -159.333762 0.000002 BFGS: 64 17:09:57 -159.333762 0.000000 BFGS: 65 17:09:57 -159.333762 0.000000 BFGS: 66 17:09:57 -159.333762 0.000000 BFGS: 67 17:09:58 -159.333762 0.000000 Minimization converged after 67 steps. Maximum force component: 9.639163099639081e-09 eV/Angstrom Maximum stress component: 1.4447797263124326e-10 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 = [[7.06940541e-01 2.07225745e-01 2.50035221e-01] [2.93059459e-01 7.92774255e-01 2.50035221e-01] [2.07225745e-01 2.93059459e-01 7.49964779e-01] [7.92774255e-01 7.06940541e-01 7.49964779e-01] [2.06940541e-01 7.07225745e-01 7.50035221e-01] [7.93059459e-01 2.92774255e-01 7.50035221e-01] [7.07225745e-01 7.93059459e-01 2.49964779e-01] [2.92774255e-01 2.06940541e-01 2.49964779e-01] [4.99807626e-01 3.04859543e-01 8.90456031e-01] [5.00192374e-01 6.95140457e-01 8.90456031e-01] [3.04859543e-01 5.00192374e-01 1.09543969e-01] [6.95140457e-01 4.99807626e-01 1.09543969e-01] [9.99807626e-01 8.04859543e-01 3.90456031e-01] [1.92374401e-04 1.95140457e-01 3.90456031e-01] [8.04859543e-01 1.92374401e-04 6.09543969e-01] [1.95140457e-01 9.99807626e-01 6.09543969e-01] [6.74665224e-01 3.25140959e-01 9.99720295e-01] [3.25334776e-01 6.74859041e-01 9.99720295e-01] [3.25140959e-01 3.25334776e-01 2.79705072e-04] [6.74859041e-01 6.74665224e-01 2.79705072e-04] [1.74665224e-01 8.25140959e-01 4.99720295e-01] [8.25334776e-01 1.74859041e-01 4.99720295e-01] [8.25140959e-01 8.25334776e-01 5.00279705e-01] [1.74859041e-01 1.74665224e-01 5.00279705e-01]] cellpar = Cell([[8.538389084897345, -2.6992439737752683e-18, 3.110658322603066e-36], [2.6992439737752698e-18, 8.538389084897345, 3.2489011325140674e-18], [-3.587231037670288e-35, 1.9293527636803113e-18, 4.803201933821812]]) forces = [[-4.94749535e-09 -3.17660173e-11 -2.35906139e-09] [ 4.94749535e-09 3.17660173e-11 -2.35906139e-09] [-3.17660173e-11 4.94749535e-09 2.35906139e-09] [ 3.17660173e-11 -4.94749535e-09 2.35906139e-09] [-4.94749535e-09 -3.17660173e-11 -2.35906139e-09] [ 4.94749535e-09 3.17660173e-11 -2.35906139e-09] [-3.17660173e-11 4.94749535e-09 2.35906139e-09] [ 3.17660173e-11 -4.94749535e-09 2.35906139e-09] [-8.57412718e-09 -1.00523560e-09 4.00431940e-09] [ 8.57412718e-09 1.00523560e-09 4.00431940e-09] [-1.00523560e-09 8.57412718e-09 -4.00431940e-09] [ 1.00523560e-09 -8.57412718e-09 -4.00431940e-09] [-8.57412718e-09 -1.00523560e-09 4.00431940e-09] [ 8.57412718e-09 1.00523560e-09 4.00431940e-09] [-1.00523560e-09 8.57412718e-09 -4.00431940e-09] [ 1.00523560e-09 -8.57412718e-09 -4.00431940e-09] [ 1.04773176e-10 9.63916310e-09 3.12709266e-09] [-1.04773176e-10 -9.63916310e-09 3.12709266e-09] [ 9.63916310e-09 -1.04773176e-10 -3.12709266e-09] [-9.63916310e-09 1.04773176e-10 -3.12709266e-09] [ 1.04773176e-10 9.63916310e-09 3.12709266e-09] [-1.04773176e-10 -9.63916310e-09 3.12709266e-09] [ 9.63916310e-09 -1.04773176e-10 -3.12709266e-09] [-9.63916310e-09 1.04773176e-10 -3.12709266e-09]] stress = [ 1.44477973e-10 1.44477973e-10 8.42803181e-12 -1.60192968e-28 1.05910123e-45 6.51447798e-45] energy per atom = -6.5428936401989715 =============================================== 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_gi_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.