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 16:04:43 -204.541887 6.7086 BFGS: 1 16:04:43 -204.130028 6.0903 BFGS: 2 16:04:43 -203.670911 5.5075 BFGS: 3 16:04:43 -203.168159 5.3676 BFGS: 4 16:04:43 -202.623684 4.4392 BFGS: 5 16:04:43 -202.042970 4.3335 BFGS: 6 16:04:43 -201.426867 3.4899 BFGS: 7 16:04:43 -200.780962 3.0556 BFGS: 8 16:04:43 -200.105998 2.6461 BFGS: 9 16:04:43 -199.404438 2.2596 BFGS: 10 16:04:43 -198.678371 1.8954 BFGS: 11 16:04:43 -197.929993 1.5525 BFGS: 12 16:04:43 -197.161581 1.3742 BFGS: 13 16:04:43 -196.373724 1.0607 BFGS: 14 16:04:43 -195.568977 0.7654 BFGS: 15 16:04:43 -194.749432 0.4870 BFGS: 16 16:04:43 -193.916553 0.2242 BFGS: 17 16:04:43 -193.214422 0.0175 BFGS: 18 16:04:43 -193.172541 0.0052 BFGS: 19 16:04:43 -193.171210 0.0045 BFGS: 20 16:04:43 -193.167820 0.0021 BFGS: 21 16:04:43 -193.168776 0.0010 BFGS: 22 16:04:43 -193.170738 0.0002 BFGS: 23 16:04:43 -193.171292 0.0000 BFGS: 24 16:04:43 -193.171336 0.0000 BFGS: 25 16:04:43 -193.171348 0.0000 BFGS: 26 16:04:43 -193.171344 0.0000 BFGS: 27 16:04:43 -193.171337 0.0000 BFGS: 28 16:04:44 -193.171338 0.0000 BFGS: 29 16:04:44 -193.171343 0.0000 BFGS: 30 16:04:44 -193.171343 0.0000 BFGS: 31 16:04:44 -193.171344 0.0000 BFGS: 32 16:04:44 -193.171346 0.0000 BFGS: 33 16:04:44 -193.171342 0.0000 BFGS: 34 16:04:44 -193.171483 0.1524 BFGS: 35 16:04:44 -192.980549 0.0691 BFGS: 36 16:04:44 -193.034641 0.0463 BFGS: 37 16:04:44 -193.149465 0.0171 BFGS: 38 16:04:44 -193.155199 0.0135 BFGS: 39 16:04:44 -193.171386 0.0001 BFGS: 40 16:04:44 -193.171330 0.0000 BFGS: 41 16:04:44 -193.171341 0.0000 BFGS: 42 16:04:44 -193.171354 0.0000 BFGS: 43 16:04:44 -193.171379 0.0000 BFGS: 44 16:04:44 -193.171345 0.0000 BFGS: 45 16:04:44 -193.171345 0.0000 BFGS: 46 16:04:44 -193.171342 0.0000 BFGS: 47 16:04:44 -193.171351 0.0000 BFGS: 48 16:04:44 -193.171337 0.0000 BFGS: 49 16:04:44 -193.171331 0.0000 BFGS: 50 16:04:44 -193.171346 0.0000 BFGS: 51 16:04:44 -193.171339 0.0000 BFGS: 52 16:04:44 -193.171343 0.0000 BFGS: 53 16:04:44 -193.171331 0.0000 BFGS: 54 16:04:44 -193.171338 0.0000 BFGS: 55 16:04:44 -193.171343 0.0000 BFGS: 56 16:04:44 -193.171338 0.0000 BFGS: 57 16:04:44 -193.171339 0.0000 BFGS: 58 16:04:44 -193.171339 0.0000 BFGS: 59 16:04:44 -193.171339 0.0000 BFGS: 60 16:04:44 -193.171339 0.0000 BFGS: 61 16:04:44 -193.171354 0.0000 BFGS: 62 16:04:44 -193.171339 0.0000 BFGS: 63 16:04:44 -193.171339 0.0000 BFGS: 64 16:04:44 -193.171339 0.0000 BFGS: 65 16:04:44 -193.171343 0.0000 BFGS: 66 16:04:44 -193.171339 0.0000 BFGS: 67 16:04:44 -193.171339 0.0000 BFGS: 68 16:04:44 -193.171339 0.0000 BFGS: 69 16:04:44 -193.171339 0.0000 BFGS: 70 16:04:44 -193.171354 0.0000 BFGS: 71 16:04:44 -193.171339 0.0000 BFGS: 72 16:04:44 -193.171339 0.0000 BFGS: 73 16:04:44 -193.171339 0.0000 BFGS: 74 16:04:44 -193.171343 0.0000 BFGS: 75 16:04:44 -193.171339 0.0000 BFGS: 76 16:04:44 -193.171339 0.0000 BFGS: 77 16:04:44 -193.171339 0.0000 BFGS: 78 16:04:44 -193.171339 0.0000 BFGS: 79 16:04:44 -193.171354 0.0000 BFGS: 80 16:04:44 -193.171339 0.0000 BFGS: 81 16:04:44 -193.171339 0.0000 BFGS: 82 16:04:44 -193.171339 0.0000 BFGS: 83 16:04:44 -193.171343 0.0000 BFGS: 84 16:04:44 -193.171339 0.0000 BFGS: 85 16:04:44 -193.171339 0.0000 BFGS: 86 16:04:44 -193.171339 0.0000 BFGS: 87 16:04:44 -193.171339 0.0000 BFGS: 88 16:04:44 -193.171354 0.0000 BFGS: 89 16:04:44 -193.171338 0.0000 BFGS: 90 16:04:44 -193.171339 0.0000 BFGS: 91 16:04:44 -193.171343 0.0000 BFGS: 92 16:04:44 -193.171339 0.0000 BFGS: 93 16:04:44 -193.171339 0.0000 BFGS: 94 16:04:44 -193.171339 0.0000 BFGS: 95 16:04:44 -193.171339 0.0000 BFGS: 96 16:04:44 -193.171354 0.0000 BFGS: 97 16:04:44 -193.171475 0.1524 BFGS: 98 16:04:44 -193.066545 0.0404 BFGS: 99 16:04:44 -193.084238 0.0327 BFGS: 100 16:04:44 -193.167218 0.0034 BFGS: 101 16:04:44 -193.167491 0.0031 BFGS: 102 16:04:44 -193.171393 0.0000 BFGS: 103 16:04:44 -193.171331 0.0000 BFGS: 104 16:04:44 -193.171356 0.0000 BFGS: 105 16:04:44 -193.171352 0.0000 BFGS: 106 16:04:44 -193.171330 0.0000 BFGS: 107 16:04:44 -193.171342 0.0000 BFGS: 108 16:04:44 -193.171342 0.0000 BFGS: 109 16:04:44 -193.171342 0.0000 BFGS: 110 16:04:44 -193.171342 0.0000 BFGS: 111 16:04:44 -193.171342 0.0000 BFGS: 112 16:04:44 -193.171342 0.0000 BFGS: 113 16:04:44 -193.171342 0.0000 BFGS: 114 16:04:44 -193.171342 0.0000 BFGS: 115 16:04:44 -193.171342 0.0000 BFGS: 116 16:04:44 -193.171342 0.0000 BFGS: 117 16:04:44 -193.171342 0.0000 BFGS: 118 16:04:44 -193.171342 0.0000 BFGS: 119 16:04:44 -193.171342 0.0000 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.