element(s): ['Pt', 'Ti'] AFLOW prototype label: A5B3_oI32_72_afj_bj Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.0446', '0.4956902', '0.76012712', '0.25839945', '0.60138062', '0.20866449', '0.64647289', '0.70388394'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pt', 'Pt', 'Pt', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.25 ] [0.25839945 0. 0.25 ] [0.60138062 0.20866449 0. ] [0.5 0. 0.25 ] [0.64647289 0.70388394 0. ]] spacegroup = 72 cell = [[11.0446, 0, 0], [0, 5.4747, 0], [0, 0, 8.3953]] ========================================= Step Time Energy fmax BFGS: 0 16:52:41 -505.464501 19.8166 BFGS: 1 16:52:41 -516.573956 14.3386 BFGS: 2 16:52:41 -524.948464 15.1862 BFGS: 3 16:52:41 -533.736858 11.2879 BFGS: 4 16:52:41 -540.068387 9.3293 BFGS: 5 16:52:41 -544.385920 7.7095 BFGS: 6 16:52:41 -547.472473 6.3660 BFGS: 7 16:52:42 -549.710212 5.0719 BFGS: 8 16:52:42 -551.410676 4.3371 BFGS: 9 16:52:42 -552.652115 3.9106 BFGS: 10 16:52:42 -553.541699 3.5312 BFGS: 11 16:52:42 -554.185502 3.1429 BFGS: 12 16:52:42 -554.661369 2.7633 BFGS: 13 16:52:42 -555.023132 2.3901 BFGS: 14 16:52:42 -555.308478 2.1727 BFGS: 15 16:52:42 -555.542105 2.1556 BFGS: 16 16:52:42 -555.741663 2.1353 BFGS: 17 16:52:42 -555.913547 2.1055 BFGS: 18 16:52:42 -556.063905 2.0666 BFGS: 19 16:52:42 -556.198380 2.0170 BFGS: 20 16:52:42 -556.320362 1.9556 BFGS: 21 16:52:42 -556.431806 1.8813 BFGS: 22 16:52:42 -556.533797 1.7933 BFGS: 23 16:52:42 -556.626914 1.6932 BFGS: 24 16:52:42 -556.711388 1.5769 BFGS: 25 16:52:42 -556.787259 1.4463 BFGS: 26 16:52:42 -556.854435 1.3014 BFGS: 27 16:52:42 -556.912768 1.1436 BFGS: 28 16:52:42 -556.961941 0.9687 BFGS: 29 16:52:42 -557.001678 0.7774 BFGS: 30 16:52:43 -557.031555 0.5675 BFGS: 31 16:52:43 -557.051017 0.3333 BFGS: 32 16:52:43 -557.059086 0.1990 BFGS: 33 16:52:43 -557.060622 0.1463 BFGS: 34 16:52:43 -557.062928 0.0207 BFGS: 35 16:52:43 -557.063008 0.0091 BFGS: 36 16:52:43 -557.063013 0.0068 BFGS: 37 16:52:43 -557.063014 0.0054 BFGS: 38 16:52:43 -557.063016 0.0030 BFGS: 39 16:52:43 -557.063017 0.0019 BFGS: 40 16:52:43 -557.063018 0.0017 BFGS: 41 16:52:43 -557.063018 0.0009 BFGS: 42 16:52:43 -557.063018 0.0002 BFGS: 43 16:52:43 -557.063018 0.0000 BFGS: 44 16:52:43 -557.063018 0.0000 BFGS: 45 16:52:43 -557.063018 0.0000 BFGS: 46 16:52:43 -557.063018 0.0000 BFGS: 47 16:52:43 -557.063018 0.0000 BFGS: 48 16:52:43 -557.063018 0.0000 BFGS: 49 16:52:43 -557.063018 0.0000 BFGS: 50 16:52:43 -557.063018 0.0000 BFGS: 51 16:52:43 -557.063018 0.0000 BFGS: 52 16:52:43 -557.063018 0.0000 BFGS: 53 16:52:44 -557.063018 0.0000 Minimization converged after 53 steps. Maximum force component: 8.345334728549881e-09 eV/Angstrom Maximum stress component: 1.868237744366866e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[4.40810382e-39 2.63053582e-35 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [7.75267678e-37 2.06960331e-36 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [2.46058581e-01 2.47265466e-35 2.50000000e-01] [7.53941419e-01 8.46350955e-37 2.50000000e-01] [2.53941419e-01 5.00000000e-01 7.50000000e-01] [7.46058581e-01 5.00000000e-01 7.50000000e-01] [7.53941419e-01 1.12374620e-35 7.50000000e-01] [2.46058581e-01 0.00000000e+00 7.50000000e-01] [7.46058581e-01 5.00000000e-01 2.50000000e-01] [2.53941419e-01 5.00000000e-01 2.50000000e-01] [6.26326307e-01 2.55377210e-01 1.13839321e-36] [3.73673693e-01 7.44622790e-01 0.00000000e+00] [8.73673693e-01 7.55377210e-01 2.70239774e-36] [1.26326307e-01 2.44622790e-01 0.00000000e+00] [1.26326307e-01 7.55377210e-01 5.00000000e-01] [8.73673693e-01 2.44622790e-01 5.00000000e-01] [3.73673693e-01 2.55377210e-01 5.00000000e-01] [6.26326307e-01 7.44622790e-01 5.00000000e-01] [5.00000000e-01 7.68777915e-36 2.50000000e-01] [1.04045010e-36 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [6.28631038e-01 7.46413105e-01 1.07549038e-36] [3.71368962e-01 2.53586895e-01 2.79914663e-36] [8.71368962e-01 2.46413105e-01 0.00000000e+00] [1.28631038e-01 7.53586895e-01 0.00000000e+00] [1.28631038e-01 2.46413105e-01 5.00000000e-01] [8.71368962e-01 7.53586895e-01 5.00000000e-01] [3.71368962e-01 7.46413105e-01 5.00000000e-01] [6.28631038e-01 2.53586895e-01 5.00000000e-01]] cellpar = Cell([[11.3187511079166, 2.4326079159892553e-36, 0.0], [-1.0405324126344114e-35, 5.671693752189269, 0.0], [0.0, 0.0, 8.041558506214944]]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.37887667e-30] [ 0.00000000e+00 0.00000000e+00 -2.37887667e-30] [ 0.00000000e+00 0.00000000e+00 2.37887667e-30] [ 0.00000000e+00 0.00000000e+00 1.98239723e-30] [ 1.47456997e-09 -5.59272183e-31 1.58591778e-30] [-1.47456997e-09 -3.16912223e-46 3.17183556e-30] [-1.47456997e-09 -3.16912223e-46 3.37007528e-30] [ 1.47456997e-09 3.16912223e-46 1.58591778e-30] [-1.47456997e-09 5.59272183e-31 -1.68503764e-30] [ 1.47456997e-09 -5.59272183e-31 1.58591778e-30] [ 1.47456997e-09 -5.59272183e-31 1.38767806e-30] [-1.47456997e-09 5.59272183e-31 -1.58591778e-30] [ 8.34533473e-09 -2.40747961e-09 0.00000000e+00] [-8.34533473e-09 2.40747961e-09 0.00000000e+00] [-8.34533473e-09 -2.40747961e-09 0.00000000e+00] [ 8.34533473e-09 2.40747961e-09 0.00000000e+00] [ 8.34533473e-09 -2.40747961e-09 0.00000000e+00] [-8.34533473e-09 2.40747961e-09 0.00000000e+00] [-8.34533473e-09 -2.40747961e-09 0.00000000e+00] [ 8.34533473e-09 2.40747961e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 3.17183556e-30] [ 1.28255522e-67 -6.99090229e-32 3.17183556e-30] [ 0.00000000e+00 0.00000000e+00 -6.34367112e-30] [ 0.00000000e+00 0.00000000e+00 -6.34367112e-30] [-4.08338275e-09 -3.78532491e-09 0.00000000e+00] [ 4.08338275e-09 3.78532491e-09 0.00000000e+00] [ 4.08338275e-09 -3.78532491e-09 0.00000000e+00] [-4.08338275e-09 3.78532491e-09 0.00000000e+00] [-4.08338275e-09 -3.78532491e-09 0.00000000e+00] [ 4.08338275e-09 3.78532491e-09 0.00000000e+00] [ 4.08338275e-09 -3.78532491e-09 0.00000000e+00] [-4.08338275e-09 3.78532491e-09 0.00000000e+00]] stress = [ 1.86823774e-10 4.19107764e-11 1.45915943e-10 0.00000000e+00 0.00000000e+00 -3.07205622e-33] energy per atom = -17.40821931542868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0