element(s): ['Fe', 'O'] AFLOW prototype label: AB_hR2_166_a_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0610472', '2.4380211'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5]] spacegroup = 166 cell = [[3.061, 0, 0], [-1.5305, 2.6509037609842, 0], [0, 0, 7.4629]] ========================================= Step Time Energy fmax BFGS: 0 10:48:26 -204.541887 6.708585 BFGS: 1 10:48:26 -204.130028 6.090337 BFGS: 2 10:48:26 -203.670911 5.507503 BFGS: 3 10:48:26 -203.168159 5.367578 BFGS: 4 10:48:26 -202.623684 4.439223 BFGS: 5 10:48:26 -202.042970 4.333526 BFGS: 6 10:48:26 -201.426867 3.489926 BFGS: 7 10:48:26 -200.780962 3.055565 BFGS: 8 10:48:26 -200.105998 2.646063 BFGS: 9 10:48:26 -199.404438 2.259568 BFGS: 10 10:48:26 -198.678371 1.895383 BFGS: 11 10:48:26 -197.929993 1.552503 BFGS: 12 10:48:26 -197.161581 1.374189 BFGS: 13 10:48:26 -196.373724 1.060700 BFGS: 14 10:48:26 -195.568977 0.765356 BFGS: 15 10:48:26 -194.749432 0.487005 BFGS: 16 10:48:26 -193.916553 0.224228 BFGS: 17 10:48:26 -193.214422 0.017549 BFGS: 18 10:48:26 -193.172541 0.005225 BFGS: 19 10:48:26 -193.171210 0.004491 BFGS: 20 10:48:26 -193.167820 0.002107 BFGS: 21 10:48:26 -193.168776 0.001010 BFGS: 22 10:48:26 -193.170738 0.000207 BFGS: 23 10:48:26 -193.171292 0.000035 BFGS: 24 10:48:26 -193.171336 0.000002 BFGS: 25 10:48:26 -193.171348 0.000002 BFGS: 26 10:48:26 -193.171344 0.000001 BFGS: 27 10:48:26 -193.171337 0.000004 BFGS: 28 10:48:26 -193.171338 0.000001 BFGS: 29 10:48:26 -193.171343 0.000001 BFGS: 30 10:48:26 -193.171343 0.000000 BFGS: 31 10:48:26 -193.171344 0.000001 BFGS: 32 10:48:26 -193.171346 0.000000 BFGS: 33 10:48:26 -193.171342 0.000000 BFGS: 34 10:48:26 -193.171483 0.152373 BFGS: 35 10:48:26 -192.980549 0.069128 BFGS: 36 10:48:26 -193.034641 0.046336 BFGS: 37 10:48:26 -193.149465 0.017110 BFGS: 38 10:48:26 -193.155199 0.013501 BFGS: 39 10:48:26 -193.171386 0.000126 BFGS: 40 10:48:26 -193.171330 0.000004 BFGS: 41 10:48:26 -193.171341 0.000002 BFGS: 42 10:48:26 -193.171354 0.000003 BFGS: 43 10:48:26 -193.171379 0.000015 BFGS: 44 10:48:26 -193.171345 0.000002 BFGS: 45 10:48:26 -193.171345 0.000002 BFGS: 46 10:48:26 -193.171342 0.000002 BFGS: 47 10:48:26 -193.171351 0.000003 BFGS: 48 10:48:26 -193.171337 0.000001 BFGS: 49 10:48:26 -193.171331 0.000003 BFGS: 50 10:48:26 -193.171346 0.000002 BFGS: 51 10:48:26 -193.171339 0.000001 BFGS: 52 10:48:26 -193.171343 0.000002 BFGS: 53 10:48:26 -193.171331 0.000003 BFGS: 54 10:48:26 -193.171338 0.000001 BFGS: 55 10:48:26 -193.171343 0.000002 BFGS: 56 10:48:26 -193.171338 0.000001 BFGS: 57 10:48:26 -193.171339 0.000000 BFGS: 58 10:48:26 -193.171339 0.000000 BFGS: 59 10:48:26 -193.171339 0.000000 BFGS: 60 10:48:26 -193.171339 0.000000 BFGS: 61 10:48:26 -193.171354 0.000002 BFGS: 62 10:48:26 -193.171339 0.000000 BFGS: 63 10:48:26 -193.171339 0.000000 BFGS: 64 10:48:26 -193.171339 0.000000 BFGS: 65 10:48:26 -193.171343 0.000002 BFGS: 66 10:48:26 -193.171339 0.000000 BFGS: 67 10:48:26 -193.171339 0.000000 BFGS: 68 10:48:26 -193.171339 0.000000 BFGS: 69 10:48:26 -193.171339 0.000000 BFGS: 70 10:48:26 -193.171354 0.000002 BFGS: 71 10:48:26 -193.171339 0.000000 BFGS: 72 10:48:26 -193.171339 0.000000 BFGS: 73 10:48:26 -193.171339 0.000000 BFGS: 74 10:48:26 -193.171343 0.000002 BFGS: 75 10:48:26 -193.171339 0.000000 BFGS: 76 10:48:26 -193.171339 0.000000 BFGS: 77 10:48:26 -193.171339 0.000000 BFGS: 78 10:48:26 -193.171339 0.000000 BFGS: 79 10:48:26 -193.171354 0.000002 BFGS: 80 10:48:26 -193.171339 0.000000 BFGS: 81 10:48:26 -193.171339 0.000000 BFGS: 82 10:48:26 -193.171339 0.000000 BFGS: 83 10:48:26 -193.171343 0.000002 BFGS: 84 10:48:26 -193.171339 0.000000 BFGS: 85 10:48:26 -193.171339 0.000000 BFGS: 86 10:48:26 -193.171339 0.000000 BFGS: 87 10:48:26 -193.171339 0.000000 BFGS: 88 10:48:26 -193.171354 0.000002 BFGS: 89 10:48:26 -193.171338 0.000001 BFGS: 90 10:48:26 -193.171339 0.000000 BFGS: 91 10:48:26 -193.171343 0.000002 BFGS: 92 10:48:26 -193.171339 0.000000 BFGS: 93 10:48:26 -193.171339 0.000000 BFGS: 94 10:48:26 -193.171339 0.000000 BFGS: 95 10:48:26 -193.171339 0.000000 BFGS: 96 10:48:26 -193.171354 0.000002 BFGS: 97 10:48:26 -193.171475 0.152374 BFGS: 98 10:48:26 -193.066545 0.040406 BFGS: 99 10:48:26 -193.084238 0.032705 BFGS: 100 10:48:26 -193.167218 0.003393 BFGS: 101 10:48:26 -193.167491 0.003127 BFGS: 102 10:48:26 -193.171393 0.000023 BFGS: 103 10:48:26 -193.171331 0.000002 BFGS: 104 10:48:26 -193.171356 0.000005 BFGS: 105 10:48:27 -193.171352 0.000003 BFGS: 106 10:48:27 -193.171330 0.000003 BFGS: 107 10:48:27 -193.171342 0.000001 BFGS: 108 10:48:27 -193.171342 0.000000 BFGS: 109 10:48:27 -193.171342 0.000000 BFGS: 110 10:48:27 -193.171342 0.000000 BFGS: 111 10:48:27 -193.171342 0.000000 BFGS: 112 10:48:27 -193.171342 0.000000 BFGS: 113 10:48:27 -193.171342 0.000000 BFGS: 114 10:48:27 -193.171342 0.000000 BFGS: 115 10:48:27 -193.171342 0.000000 BFGS: 116 10:48:27 -193.171342 0.000000 BFGS: 117 10:48:27 -193.171342 0.000000 BFGS: 118 10:48:27 -193.171342 0.000000 BFGS: 119 10:48:27 -193.171342 0.000000 Minimization converged after 119 steps. Maximum force component: 4.8747454930583536e-29 eV/Angstrom Maximum stress component: 6.752239520960337e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0.66666667 0.33333333 0.33333333] [0.33333333 0.66666667 0.66666667] [1. 1. 0.5 ] [0.66666667 0.33333333 0.83333333] [0.33333333 0.66666667 0.16666667]] cellpar = Cell([[3.475954153257344, 6.823283545688884e-18, 6.835149338345265e-32], [-1.737977076628672, 3.0102645991108883, 5.965268340411039e-32], [1.6597806923109046e-31, 2.1918407578197074e-30, 8.514314046865621]]) forces = [[-3.41232185e-29 3.37732275e-29 3.81692259e-61] [ 1.46242365e-29 2.87073154e-47 2.87572378e-61] [-3.41232185e-29 3.37732275e-29 3.81692259e-61] [ 4.87474549e-29 9.56910513e-47 1.04480592e-29] [-4.87474549e-29 -9.56910513e-47 -1.04480592e-29] [ 4.87474549e-29 9.56910513e-47 1.04480592e-29]] stress = [1.30908830e-10 1.30908830e-10 6.75223952e-10 1.40075937e-29 2.42618640e-29 7.89684439e-27] energy per atom = -32.19522370081909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hR2_166_a_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.