element(s): ['Br', 'Cl'] AFLOW prototype label: AB_oC8_36_a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5398', '0.6688639', '1.0385819', '0.00074690504', '0.87610833', '0.27982258', '0.12389167'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Cl'] representative atom coordinates = [[0.0000000e+00 7.4690504e-04 8.7610833e-01] [0.0000000e+00 2.7982258e-01 1.2389167e-01]] spacegroup = 36 cell = [[7.5398, 0, 0], [0, 5.0431, 0], [0, 0, 7.8307]] ========================================= Step Time Energy fmax BFGS: 0 16:15:12 -26.494225 7.2769 BFGS: 1 16:15:12 -27.376730 7.1535 BFGS: 2 16:15:12 -28.197598 6.9299 BFGS: 3 16:15:12 -28.947188 6.5895 BFGS: 4 16:15:12 -29.615545 6.1151 BFGS: 5 16:15:12 -30.197361 5.5171 BFGS: 6 16:15:12 -30.693348 4.8085 BFGS: 7 16:15:12 -31.111577 4.0210 BFGS: 8 16:15:12 -31.465228 3.1712 BFGS: 9 16:15:12 -31.772517 2.3106 BFGS: 10 16:15:12 -32.055811 2.3896 BFGS: 11 16:15:12 -32.334927 2.4941 BFGS: 12 16:15:12 -32.623303 2.6263 BFGS: 13 16:15:12 -32.908932 2.8119 BFGS: 14 16:15:12 -33.198097 3.3171 BFGS: 15 16:15:12 -33.493393 3.8135 BFGS: 16 16:15:12 -33.791045 4.3243 BFGS: 17 16:15:12 -34.091382 4.8513 BFGS: 18 16:15:12 -34.402213 5.3911 BFGS: 19 16:15:12 -34.731960 5.9081 BFGS: 20 16:15:12 -35.094638 6.3780 BFGS: 21 16:15:12 -35.505630 6.7744 BFGS: 22 16:15:12 -35.975662 7.0834 BFGS: 23 16:15:12 -36.510351 7.3169 BFGS: 24 16:15:12 -37.113048 7.4590 BFGS: 25 16:15:12 -37.768719 7.5963 BFGS: 26 16:15:12 -38.441241 7.7848 BFGS: 27 16:15:12 -39.203762 7.7899 BFGS: 28 16:15:12 -40.026937 7.7384 BFGS: 29 16:15:12 -40.903034 7.6562 BFGS: 30 16:15:12 -41.826463 7.5640 BFGS: 31 16:15:12 -42.797000 7.4711 BFGS: 32 16:15:12 -43.813660 7.3765 BFGS: 33 16:15:12 -44.878657 7.2914 BFGS: 34 16:15:12 -45.993013 7.5150 BFGS: 35 16:15:12 -47.158030 7.9064 BFGS: 36 16:15:12 -48.378831 8.3184 BFGS: 37 16:15:12 -49.659777 8.7419 BFGS: 38 16:15:12 -50.998942 9.1891 BFGS: 39 16:15:12 -52.400199 9.6688 BFGS: 40 16:15:12 -53.865686 10.1800 BFGS: 41 16:15:12 -55.400222 10.7425 BFGS: 42 16:15:12 -57.001749 11.3208 BFGS: 43 16:15:12 -58.678371 11.9107 BFGS: 44 16:15:12 -60.433868 12.5324 BFGS: 45 16:15:12 -62.270022 13.1842 BFGS: 46 16:15:12 -64.186425 13.8701 BFGS: 47 16:15:12 -66.185526 14.5913 BFGS: 48 16:15:12 -68.272884 15.3647 BFGS: 49 16:15:12 -70.440538 16.1609 BFGS: 50 16:15:12 -72.692328 16.9959 BFGS: 51 16:15:12 -75.027757 17.8704 BFGS: 52 16:15:12 -77.446053 18.7853 BFGS: 53 16:15:12 -79.944412 19.7553 BFGS: 54 16:15:12 -82.522425 20.7907 BFGS: 55 16:15:12 -85.170506 21.8442 BFGS: 56 16:15:12 -87.887533 22.9754 BFGS: 57 16:15:13 -90.658318 24.0973 BFGS: 58 16:15:13 -93.496281 25.2786 BFGS: 59 16:15:13 -96.396561 26.5003 BFGS: 60 16:15:13 -99.350033 27.7387 BFGS: 61 16:15:13 -102.350450 29.0221 BFGS: 62 16:15:13 -105.398103 30.3236 BFGS: 63 16:15:13 -108.483072 31.6572 BFGS: 64 16:15:13 -111.598781 32.9995 BFGS: 65 16:15:13 -114.741781 34.3564 BFGS: 66 16:15:13 -117.913949 35.7167 BFGS: 67 16:15:13 -121.108251 37.1686 BFGS: 68 16:15:13 -124.329846 38.5579 BFGS: 69 16:15:13 -127.576578 39.9047 BFGS: 70 16:15:13 -130.831320 41.2422 BFGS: 71 16:15:13 -134.107049 42.4982 BFGS: 72 16:15:13 -137.390472 43.6848 BFGS: 73 16:15:13 -140.655385 44.7256 BFGS: 74 16:15:13 -143.893409 45.6796 BFGS: 75 16:15:13 -147.105735 46.4403 BFGS: 76 16:15:13 -150.250975 46.9875 BFGS: 77 16:15:13 -153.299541 47.2780 BFGS: 78 16:15:13 -156.197958 47.2850 BFGS: 79 16:15:13 -158.990426 47.0135 BFGS: 80 16:15:13 -161.801049 46.4080 BFGS: 81 16:15:13 -164.681479 45.3657 BFGS: 82 16:15:13 -167.637104 43.8017 BFGS: 83 16:15:13 -170.681266 41.5480 BFGS: 84 16:15:14 -173.767564 38.4844 BFGS: 85 16:15:14 -176.776262 34.4957 BFGS: 86 16:15:14 -179.517910 29.1451 BFGS: 87 16:15:14 -181.921360 22.2377 BFGS: 88 16:15:14 -183.622578 13.6136 BFGS: 89 16:15:14 -184.511920 3.1278 BFGS: 90 16:15:14 -184.610556 3.9113 BFGS: 91 16:15:14 -184.646547 3.8543 BFGS: 92 16:15:14 -184.741508 2.0566 BFGS: 93 16:15:14 -184.785740 0.4068 BFGS: 94 16:15:14 -184.794613 0.1357 BFGS: 95 16:15:15 -184.795867 0.1172 BFGS: 96 16:15:15 -184.796177 0.0285 BFGS: 97 16:15:15 -184.796185 0.0053 BFGS: 98 16:15:15 -184.796185 0.0010 BFGS: 99 16:15:15 -184.796185 0.0004 BFGS: 100 16:15:15 -184.796185 0.0000 BFGS: 101 16:15:15 -184.796185 0.0000 BFGS: 102 16:15:15 -184.796185 0.0000 BFGS: 103 16:15:15 -184.796185 0.0000 BFGS: 104 16:15:15 -184.796185 0.0000 Minimization converged after 104 steps. Maximum force component: 3.2799853882470396e-10 eV/Angstrom Maximum stress component: 1.4989295263294745e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[4.81482486e-35 3.60373357e-13 8.75000000e-01] [6.10728102e-35 1.00000000e+00 3.75000000e-01] [5.00000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 5.00000000e-01 3.75000000e-01] [0.00000000e+00 5.00000000e-01 1.25000000e-01] [8.25197034e-36 5.00000000e-01 6.25000000e-01] [5.00000000e-01 8.10462808e-14 1.25000000e-01] [5.00000000e-01 1.00000000e+00 6.25000000e-01]] cellpar = Cell([3.543982852578081, 3.5439828525747012, 4.691973697976811]) forces = [[ 0.00000000e+00 -3.27998539e-10 2.57685478e-10] [ 0.00000000e+00 3.27998539e-10 2.57685478e-10] [ 0.00000000e+00 -3.27998539e-10 2.57685478e-10] [ 0.00000000e+00 3.27998539e-10 2.57685478e-10] [ 0.00000000e+00 -7.74788937e-11 -2.57684474e-10] [ 0.00000000e+00 7.74788937e-11 -2.57684474e-10] [ 0.00000000e+00 -7.74788937e-11 -2.57684474e-10] [ 0.00000000e+00 7.74788937e-11 -2.57684474e-10]] stress = [-9.54887423e-11 -1.49892953e-10 -1.19033319e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -23.099523158885848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oC8_36_a_a, while relaxed is AB_tP2_123_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.