element(s): ['Bi'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9905', '0.89314069', '0.92120735', '151.3522', '0.89259103', '0.14056771'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi'] representative atom coordinates = [[0.24797668 0. 0.35538565]] spacegroup = 12 cell = [[7.5314, 0, 0], [0, 6.2435, 0], [-1.7644652244415, 0, 2.865642434383]] ========================================= Step Time Energy fmax BFGS: 0 16:20:37 -30.747131 12.2901 BFGS: 1 16:20:37 -32.553415 12.8171 BFGS: 2 16:20:37 -34.413963 13.2992 BFGS: 3 16:20:37 -36.319884 13.7371 BFGS: 4 16:20:37 -38.256918 14.0916 BFGS: 5 16:20:38 -40.199667 14.2993 BFGS: 6 16:20:38 -42.114288 14.3298 BFGS: 7 16:20:38 -43.972876 14.1866 BFGS: 8 16:20:38 -45.723187 13.7727 BFGS: 9 16:20:38 -47.335373 13.0857 BFGS: 10 16:20:38 -48.762229 12.1550 BFGS: 11 16:20:38 -49.973506 11.0357 BFGS: 12 16:20:38 -50.974728 9.8789 BFGS: 13 16:20:38 -51.801643 8.7635 BFGS: 14 16:20:38 -52.520630 7.8745 BFGS: 15 16:20:38 -53.190379 7.1544 BFGS: 16 16:20:38 -53.846547 6.5731 BFGS: 17 16:20:38 -54.504768 6.1344 BFGS: 18 16:20:38 -55.159936 8.3708 BFGS: 19 16:20:38 -55.804045 10.7490 BFGS: 20 16:20:38 -56.433513 13.2967 BFGS: 21 16:20:38 -57.046625 15.9222 BFGS: 22 16:20:38 -57.623649 18.8593 BFGS: 23 16:20:38 -58.157998 21.5382 BFGS: 24 16:20:38 -58.620939 25.2839 BFGS: 25 16:20:38 -58.997413 27.9125 BFGS: 26 16:20:38 -59.247275 32.2559 BFGS: 27 16:20:38 -59.424128 33.5141 BFGS: 28 16:20:38 -59.798344 34.9113 BFGS: 29 16:20:38 -60.578141 33.1039 BFGS: 30 16:20:38 -61.436395 30.7002 BFGS: 31 16:20:38 -62.358193 26.9383 BFGS: 32 16:20:38 -63.250684 23.2270 BFGS: 33 16:20:38 -64.025401 19.4512 BFGS: 34 16:20:38 -64.658485 16.2046 BFGS: 35 16:20:38 -65.190733 13.0427 BFGS: 36 16:20:38 -65.597458 10.3160 BFGS: 37 16:20:38 -65.917771 7.7596 BFGS: 38 16:20:38 -66.146068 5.5041 BFGS: 39 16:20:38 -66.301246 3.4884 BFGS: 40 16:20:38 -66.388919 1.7415 BFGS: 41 16:20:38 -66.423544 0.3428 BFGS: 42 16:20:38 -66.426384 0.2266 BFGS: 43 16:20:38 -66.427341 0.1700 BFGS: 44 16:20:38 -66.427766 0.0596 BFGS: 45 16:20:38 -66.427805 0.0200 BFGS: 46 16:20:38 -66.427807 0.0021 BFGS: 47 16:20:38 -66.427808 0.0004 BFGS: 48 16:20:38 -66.427808 0.0000 BFGS: 49 16:20:38 -66.427808 0.0000 BFGS: 50 16:20:38 -66.427808 0.0000 BFGS: 51 16:20:38 -66.427808 0.0000 BFGS: 52 16:20:38 -66.427808 0.0000 BFGS: 53 16:20:38 -66.427808 0.0000 BFGS: 54 16:20:38 -66.427808 0.0000 Minimization converged after 54 steps. Maximum force component: 1.0355820441763444e-09 eV/Angstrom Maximum stress component: 2.8584275026747295e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi'] basis = [[0.25 0. 0.25] [0.75 0. 0.75] [0.75 0.5 0.25] [0.25 0.5 0.75]] cellpar = Cell([[7.69173441657162, 2.7309191986554277e-16, 0.29888825067055524], [8.484056099254071e-16, 4.79018443014734, 4.849808450823874e-15], [-2.429321310675806, 2.2994406139847155e-15, 1.781841570342884]]) forces = [[ 2.13180209e-11 1.31647496e-24 1.03558204e-09] [-2.13180209e-11 -1.31647496e-24 -1.03558204e-09] [ 2.13180209e-11 1.31647496e-24 1.03558204e-09] [-2.13180209e-11 -1.31647685e-24 -1.03558204e-09]] stress = [-1.24755652e-10 2.42688811e-10 1.13601411e-11 1.40315113e-24 -2.85842750e-10 3.43255932e-25] energy per atom = -16.60695188357595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_tI2_139_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.