element(s): ['Se'] AFLOW prototype label: A_mP4_4_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0534', '1.6130328', '0.54317885', '91.2844', '0.89878826', '0.0038225316', '0.99460651', '0.60075739', '0.22617747', '0.97196596'] model name: Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se'] representative atom coordinates = [[0.00539349 0.00382253 0.89878826] [0.02803404 0.22617747 0.60075739]] spacegroup = 4 cell = [[2.7449, 0, 0], [0, 8.1513, 0], [0.11327262527963, 0, 5.0521303301045]] ========================================= Step Time Energy fmax BFGS: 0 16:33:16 -6.262327 3.873381 BFGS: 1 16:33:16 -7.146199 2.807256 BFGS: 2 16:33:16 -7.759440 2.090724 BFGS: 3 16:33:16 -8.191753 1.598126 BFGS: 4 16:33:16 -8.507805 1.221531 BFGS: 5 16:33:17 -8.729792 1.016303 BFGS: 6 16:33:17 -8.822604 1.057583 BFGS: 7 16:33:17 -8.874230 0.993866 BFGS: 8 16:33:17 -8.902112 0.891034 BFGS: 9 16:33:17 -8.936725 0.741422 BFGS: 10 16:33:17 -8.973788 0.587657 BFGS: 11 16:33:17 -9.013812 0.565817 BFGS: 12 16:33:18 -9.055825 0.597662 BFGS: 13 16:33:18 -9.098146 0.613461 BFGS: 14 16:33:18 -9.138997 0.623856 BFGS: 15 16:33:18 -9.177948 0.635762 BFGS: 16 16:33:18 -9.215623 0.706184 BFGS: 17 16:33:18 -9.252993 0.786643 BFGS: 18 16:33:19 -9.291121 0.847130 BFGS: 19 16:33:19 -9.329711 0.877006 BFGS: 20 16:33:19 -9.382441 1.031186 BFGS: 21 16:33:19 -9.456570 0.965399 BFGS: 22 16:33:19 -9.538642 0.531428 BFGS: 23 16:33:20 -9.590928 0.321802 BFGS: 24 16:33:20 -9.609616 0.337711 BFGS: 25 16:33:20 -9.619372 0.353233 BFGS: 26 16:33:20 -9.627017 0.318768 BFGS: 27 16:33:20 -9.637486 0.234073 BFGS: 28 16:33:20 -9.649096 0.127634 BFGS: 29 16:33:20 -9.653956 0.052412 BFGS: 30 16:33:20 -9.654703 0.023809 BFGS: 31 16:33:20 -9.654729 0.017199 BFGS: 32 16:33:20 -9.654750 0.014692 BFGS: 33 16:33:20 -9.654797 0.013429 BFGS: 34 16:33:21 -9.654834 0.008244 BFGS: 35 16:33:21 -9.654849 0.002825 BFGS: 36 16:33:21 -9.654851 0.001325 BFGS: 37 16:33:21 -9.654851 0.001059 BFGS: 38 16:33:21 -9.654851 0.000933 BFGS: 39 16:33:22 -9.654851 0.000736 BFGS: 40 16:33:22 -9.654851 0.000491 BFGS: 41 16:33:22 -9.654851 0.000146 BFGS: 42 16:33:22 -9.654851 0.000052 BFGS: 43 16:33:22 -9.654851 0.000030 BFGS: 44 16:33:22 -9.654851 0.000029 BFGS: 45 16:33:22 -9.654851 0.000024 BFGS: 46 16:33:23 -9.654851 0.000013 BFGS: 47 16:33:23 -9.654851 0.000007 BFGS: 48 16:33:23 -9.654851 0.000002 BFGS: 49 16:33:23 -9.654851 0.000001 BFGS: 50 16:33:23 -9.654851 0.000001 BFGS: 51 16:33:24 -9.654851 0.000001 BFGS: 52 16:33:24 -9.654851 0.000001 BFGS: 53 16:33:24 -9.654851 0.000000 BFGS: 54 16:33:24 -9.654851 0.000000 BFGS: 55 16:33:24 -9.654851 0.000000 BFGS: 56 16:33:24 -9.654851 0.000000 BFGS: 57 16:33:25 -9.654851 0.000000 BFGS: 58 16:33:25 -9.654851 0.000000 BFGS: 59 16:33:25 -9.654851 0.000000 BFGS: 60 16:33:25 -9.654851 0.000000 BFGS: 61 16:33:25 -9.654851 0.000000 BFGS: 62 16:33:25 -9.654851 0.000000 BFGS: 63 16:33:26 -9.654851 0.000000 BFGS: 64 16:33:26 -9.654851 0.000000 BFGS: 65 16:33:26 -9.654851 0.000000 BFGS: 66 16:33:26 -9.654851 0.000000 BFGS: 67 16:33:26 -9.654851 0.000000 BFGS: 68 16:33:26 -9.654851 0.000000 BFGS: 69 16:33:27 -9.654851 0.000000 BFGS: 70 16:33:27 -9.654851 0.000000 BFGS: 71 16:33:27 -9.654851 0.000000 BFGS: 72 16:33:27 -9.654851 0.000000 BFGS: 73 16:33:27 -9.654851 0.000000 BFGS: 74 16:33:27 -9.654851 0.000000 BFGS: 75 16:33:27 -9.654851 0.000000 BFGS: 76 16:33:27 -9.654851 0.000000 BFGS: 77 16:33:27 -9.654851 0.000000 BFGS: 78 16:33:27 -9.654851 0.000000 BFGS: 79 16:33:27 -9.654851 0.000000 BFGS: 80 16:33:27 -9.654851 0.000000 BFGS: 81 16:33:27 -9.654851 0.000000 BFGS: 82 16:33:27 -9.654851 0.000000 BFGS: 83 16:33:27 -9.654851 0.000000 BFGS: 84 16:33:27 -9.654851 0.000000 BFGS: 85 16:33:28 -9.654851 0.000000 BFGS: 86 16:33:28 -9.654851 0.000000 BFGS: 87 16:33:28 -9.654851 0.000000 BFGS: 88 16:33:28 -9.654851 0.000000 BFGS: 89 16:33:28 -9.654851 0.000000 BFGS: 90 16:33:28 -9.654851 0.000000 BFGS: 91 16:33:28 -9.654851 0.000000 BFGS: 92 16:33:28 -9.654851 0.000000 BFGS: 93 16:33:28 -9.654851 0.000000 BFGS: 94 16:33:28 -9.654851 0.000000 BFGS: 95 16:33:28 -9.654851 0.000000 BFGS: 96 16:33:28 -9.654851 0.000000 BFGS: 97 16:33:28 -9.654851 0.000000 BFGS: 98 16:33:28 -9.654851 0.000000 BFGS: 99 16:33:29 -9.654851 0.000000 BFGS: 100 16:33:29 -9.654851 0.000000 BFGS: 101 16:33:29 -9.654851 0.000000 BFGS: 102 16:33:29 -9.654851 0.000000 BFGS: 103 16:33:29 -9.654851 0.000000 BFGS: 104 16:33:29 -9.654851 0.000000 BFGS: 105 16:33:29 -9.654851 0.000000 BFGS: 106 16:33:29 -9.654851 0.000000 BFGS: 107 16:33:29 -9.654851 0.000000 BFGS: 108 16:33:29 -9.654851 0.000000 BFGS: 109 16:33:30 -9.654851 0.000000 BFGS: 110 16:33:30 -9.654851 0.000000 BFGS: 111 16:33:30 -9.654851 0.000000 BFGS: 112 16:33:30 -9.654851 0.000000 BFGS: 113 16:33:30 -9.654851 0.000000 BFGS: 114 16:33:30 -9.654851 0.000000 BFGS: 115 16:33:30 -9.654851 0.000000 BFGS: 116 16:33:30 -9.654851 0.000000 BFGS: 117 16:33:30 -9.654851 0.000000 BFGS: 118 16:33:30 -9.654851 0.000000 BFGS: 119 16:33:30 -9.654851 0.000000 BFGS: 120 16:33:30 -9.654851 0.000000 BFGS: 121 16:33:30 -9.654851 0.000000 BFGS: 122 16:33:31 -9.654851 0.000000 BFGS: 123 16:33:31 -9.654851 0.000000 BFGS: 124 16:33:31 -9.654851 0.000000 BFGS: 125 16:33:31 -9.654851 0.000000 BFGS: 126 16:33:31 -9.654851 0.000000 BFGS: 127 16:33:31 -9.654851 0.000000 BFGS: 128 16:33:31 -9.654851 0.000000 BFGS: 129 16:33:31 -9.654851 0.000000 Minimization converged after 129 steps. Maximum force component: 1.136981879533149e-08 eV/Angstrom Maximum stress component: 5.084030764271628e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se'] basis = [[1.00000000e+00 9.90000001e-01 5.44687184e-10] [1.14944276e-10 4.90000001e-01 9.99999999e-01] [1.00000000e+00 2.40000001e-01 5.00000001e-01] [1.68298708e-11 7.40000001e-01 4.99999999e-01]] cellpar = Cell([[2.9734216697794973, 5.22188668397079e-19, -0.03842577355235874], [-3.9739701957845875e-19, 8.410808742613336, -1.0542608388233394e-16], [0.0543422509165244, -5.5175396210318516e-17, 4.205053251906103]]) forces = [[ 8.65070604e-10 -2.28450106e-10 -1.13698188e-08] [-8.65070604e-10 -2.28450106e-10 1.13698188e-08] [ 9.89430352e-12 2.28449523e-10 -1.07006842e-08] [-9.89430352e-12 2.28449523e-10 1.07006842e-08]] stress = [ 4.91776783e-11 -5.08403076e-11 2.46936267e-11 2.16922604e-30 4.85389890e-11 2.15389326e-29] energy per atom = -2.4137127333626323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP4_4_2a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.