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 09:38:28 -6.262327 3.873381 BFGS: 1 09:38:28 -7.146199 2.807256 BFGS: 2 09:38:28 -7.759440 2.090724 BFGS: 3 09:38:28 -8.191753 1.598126 BFGS: 4 09:38:28 -8.507805 1.221531 BFGS: 5 09:38:28 -8.729792 1.016303 BFGS: 6 09:38:28 -8.822604 1.057583 BFGS: 7 09:38:28 -8.874230 0.993866 BFGS: 8 09:38:28 -8.902112 0.891034 BFGS: 9 09:38:28 -8.936725 0.741422 BFGS: 10 09:38:28 -8.973788 0.587657 BFGS: 11 09:38:28 -9.013812 0.565817 BFGS: 12 09:38:28 -9.055825 0.597662 BFGS: 13 09:38:28 -9.098146 0.613461 BFGS: 14 09:38:28 -9.138997 0.623856 BFGS: 15 09:38:28 -9.177948 0.635762 BFGS: 16 09:38:29 -9.215623 0.706184 BFGS: 17 09:38:29 -9.252993 0.786643 BFGS: 18 09:38:29 -9.291121 0.847130 BFGS: 19 09:38:29 -9.329711 0.877006 BFGS: 20 09:38:29 -9.382441 1.031186 BFGS: 21 09:38:29 -9.456570 0.965399 BFGS: 22 09:38:29 -9.538642 0.531428 BFGS: 23 09:38:29 -9.590928 0.321802 BFGS: 24 09:38:29 -9.609616 0.337711 BFGS: 25 09:38:29 -9.619372 0.353233 BFGS: 26 09:38:29 -9.627017 0.318768 BFGS: 27 09:38:29 -9.637486 0.234073 BFGS: 28 09:38:29 -9.649096 0.127634 BFGS: 29 09:38:29 -9.653956 0.052412 BFGS: 30 09:38:29 -9.654703 0.023809 BFGS: 31 09:38:29 -9.654729 0.017199 BFGS: 32 09:38:29 -9.654750 0.014692 BFGS: 33 09:38:29 -9.654797 0.013429 BFGS: 34 09:38:29 -9.654834 0.008244 BFGS: 35 09:38:29 -9.654849 0.002825 BFGS: 36 09:38:29 -9.654851 0.001325 BFGS: 37 09:38:29 -9.654851 0.001059 BFGS: 38 09:38:29 -9.654851 0.000933 BFGS: 39 09:38:29 -9.654851 0.000736 BFGS: 40 09:38:29 -9.654851 0.000491 BFGS: 41 09:38:29 -9.654851 0.000146 BFGS: 42 09:38:29 -9.654851 0.000052 BFGS: 43 09:38:29 -9.654851 0.000030 BFGS: 44 09:38:29 -9.654851 0.000029 BFGS: 45 09:38:29 -9.654851 0.000024 BFGS: 46 09:38:29 -9.654851 0.000013 BFGS: 47 09:38:29 -9.654851 0.000007 BFGS: 48 09:38:30 -9.654851 0.000002 BFGS: 49 09:38:30 -9.654851 0.000001 BFGS: 50 09:38:30 -9.654851 0.000001 BFGS: 51 09:38:30 -9.654851 0.000001 BFGS: 52 09:38:30 -9.654851 0.000001 BFGS: 53 09:38:30 -9.654851 0.000000 BFGS: 54 09:38:30 -9.654851 0.000000 BFGS: 55 09:38:30 -9.654851 0.000000 BFGS: 56 09:38:30 -9.654851 0.000000 BFGS: 57 09:38:30 -9.654851 0.000000 BFGS: 58 09:38:30 -9.654851 0.000000 BFGS: 59 09:38:30 -9.654851 0.000000 BFGS: 60 09:38:30 -9.654851 0.000000 BFGS: 61 09:38:30 -9.654851 0.000000 BFGS: 62 09:38:30 -9.654851 0.000000 BFGS: 63 09:38:30 -9.654851 0.000000 BFGS: 64 09:38:30 -9.654851 0.000000 BFGS: 65 09:38:30 -9.654851 0.000000 BFGS: 66 09:38:30 -9.654851 0.000000 BFGS: 67 09:38:30 -9.654851 0.000000 BFGS: 68 09:38:30 -9.654851 0.000000 BFGS: 69 09:38:30 -9.654851 0.000000 BFGS: 70 09:38:30 -9.654851 0.000000 BFGS: 71 09:38:30 -9.654851 0.000000 BFGS: 72 09:38:30 -9.654851 0.000000 BFGS: 73 09:38:30 -9.654851 0.000000 BFGS: 74 09:38:30 -9.654851 0.000000 BFGS: 75 09:38:30 -9.654851 0.000000 BFGS: 76 09:38:30 -9.654851 0.000000 BFGS: 77 09:38:30 -9.654851 0.000000 BFGS: 78 09:38:30 -9.654851 0.000000 BFGS: 79 09:38:30 -9.654851 0.000000 BFGS: 80 09:38:30 -9.654851 0.000000 BFGS: 81 09:38:30 -9.654851 0.000000 BFGS: 82 09:38:30 -9.654851 0.000000 BFGS: 83 09:38:31 -9.654851 0.000000 BFGS: 84 09:38:31 -9.654851 0.000000 BFGS: 85 09:38:31 -9.654851 0.000000 BFGS: 86 09:38:31 -9.654851 0.000000 BFGS: 87 09:38:31 -9.654851 0.000000 BFGS: 88 09:38:31 -9.654851 0.000000 BFGS: 89 09:38:31 -9.654851 0.000000 BFGS: 90 09:38:31 -9.654851 0.000000 BFGS: 91 09:38:31 -9.654851 0.000000 BFGS: 92 09:38:31 -9.654851 0.000000 BFGS: 93 09:38:31 -9.654851 0.000000 BFGS: 94 09:38:31 -9.654851 0.000000 BFGS: 95 09:38:31 -9.654851 0.000000 BFGS: 96 09:38:31 -9.654851 0.000000 BFGS: 97 09:38:31 -9.654851 0.000000 BFGS: 98 09:38:31 -9.654851 0.000000 BFGS: 99 09:38:31 -9.654851 0.000000 BFGS: 100 09:38:31 -9.654851 0.000000 BFGS: 101 09:38:31 -9.654851 0.000000 BFGS: 102 09:38:31 -9.654851 0.000000 BFGS: 103 09:38:31 -9.654851 0.000000 BFGS: 104 09:38:31 -9.654851 0.000000 BFGS: 105 09:38:31 -9.654851 0.000000 BFGS: 106 09:38:31 -9.654851 0.000000 BFGS: 107 09:38:31 -9.654851 0.000000 BFGS: 108 09:38:31 -9.654851 0.000000 BFGS: 109 09:38:31 -9.654851 0.000000 BFGS: 110 09:38:31 -9.654851 0.000000 BFGS: 111 09:38:31 -9.654851 0.000000 BFGS: 112 09:38:31 -9.654851 0.000000 BFGS: 113 09:38:31 -9.654851 0.000000 BFGS: 114 09:38:31 -9.654851 0.000000 BFGS: 115 09:38:31 -9.654851 0.000000 BFGS: 116 09:38:31 -9.654851 0.000000 BFGS: 117 09:38:31 -9.654851 0.000000 BFGS: 118 09:38:31 -9.654851 0.000000 BFGS: 119 09:38:32 -9.654851 0.000000 BFGS: 120 09:38:32 -9.654851 0.000000 BFGS: 121 09:38:32 -9.654851 0.000000 BFGS: 122 09:38:32 -9.654851 0.000000 BFGS: 123 09:38:32 -9.654851 0.000000 BFGS: 124 09:38:32 -9.654851 0.000000 BFGS: 125 09:38:32 -9.654851 0.000000 BFGS: 126 09:38:32 -9.654851 0.000000 BFGS: 127 09:38:32 -9.654851 0.000000 BFGS: 128 09:38:32 -9.654851 0.000000 BFGS: 129 09:38:32 -9.654851 0.000000 Minimization converged after 129 steps. Maximum force component: 1.1369834042223757e-08 eV/Angstrom Maximum stress component: 5.0840493703131906e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se'] basis = [[1.00000000e+00 9.90000001e-01 5.44687628e-10] [1.14944054e-10 4.90000001e-01 9.99999999e-01] [1.00000000e+00 2.40000001e-01 5.00000001e-01] [1.68300929e-11 7.40000001e-01 4.99999999e-01]] cellpar = Cell([[2.9734216697794977, -7.693090055313899e-19, -0.038425773552360265], [-1.1266061498093466e-18, 8.410808742613334, 6.087773540470337e-17], [0.05434225091652785, 2.6673784339626383e-17, 4.2050532519061035]]) forces = [[ 8.65074237e-10 -2.28461236e-10 -1.13698340e-08] [-8.65074237e-10 -2.28461236e-10 1.13698340e-08] [ 9.89473830e-12 2.28460334e-10 -1.07006978e-08] [-9.89473830e-12 2.28460334e-10 1.07006978e-08]] stress = [ 4.91776874e-11 -5.08404937e-11 2.46937317e-11 6.14968560e-30 4.85390612e-11 6.10622940e-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.