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 12:10:15 -505.464501 19.816567 BFGS: 1 12:10:16 -516.573956 14.338556 BFGS: 2 12:10:17 -524.948464 15.186242 BFGS: 3 12:10:18 -533.736858 11.287923 BFGS: 4 12:10:18 -540.068387 9.329340 BFGS: 5 12:10:19 -544.385920 7.709502 BFGS: 6 12:10:20 -547.472473 6.365953 BFGS: 7 12:10:21 -549.710212 5.071860 BFGS: 8 12:10:21 -551.410676 4.337056 BFGS: 9 12:10:22 -552.652115 3.910641 BFGS: 10 12:10:23 -553.541699 3.531200 BFGS: 11 12:10:23 -554.185502 3.142871 BFGS: 12 12:10:24 -554.661369 2.763316 BFGS: 13 12:10:25 -555.023132 2.390106 BFGS: 14 12:10:25 -555.308478 2.172695 BFGS: 15 12:10:26 -555.542105 2.155607 BFGS: 16 12:10:26 -555.741663 2.135275 BFGS: 17 12:10:27 -555.913547 2.105451 BFGS: 18 12:10:27 -556.063905 2.066558 BFGS: 19 12:10:28 -556.198380 2.017027 BFGS: 20 12:10:29 -556.320362 1.955606 BFGS: 21 12:10:29 -556.431806 1.881264 BFGS: 22 12:10:30 -556.533797 1.793308 BFGS: 23 12:10:30 -556.626914 1.693158 BFGS: 24 12:10:31 -556.711388 1.576892 BFGS: 25 12:10:32 -556.787259 1.446334 BFGS: 26 12:10:32 -556.854435 1.301374 BFGS: 27 12:10:33 -556.912768 1.143591 BFGS: 28 12:10:34 -556.961941 0.968667 BFGS: 29 12:10:34 -557.001678 0.777445 BFGS: 30 12:10:35 -557.031555 0.567537 BFGS: 31 12:10:36 -557.051017 0.333301 BFGS: 32 12:10:36 -557.059086 0.199023 BFGS: 33 12:10:37 -557.060622 0.146342 BFGS: 34 12:10:38 -557.062928 0.020692 BFGS: 35 12:10:38 -557.063008 0.009107 BFGS: 36 12:10:39 -557.063013 0.006768 BFGS: 37 12:10:40 -557.063014 0.005401 BFGS: 38 12:10:40 -557.063016 0.003038 BFGS: 39 12:10:41 -557.063017 0.001889 BFGS: 40 12:10:42 -557.063018 0.001667 BFGS: 41 12:10:43 -557.063018 0.000899 BFGS: 42 12:10:43 -557.063018 0.000186 BFGS: 43 12:10:44 -557.063018 0.000038 BFGS: 44 12:10:44 -557.063018 0.000003 BFGS: 45 12:10:45 -557.063018 0.000001 BFGS: 46 12:10:46 -557.063018 0.000000 BFGS: 47 12:10:46 -557.063018 0.000000 BFGS: 48 12:10:47 -557.063018 0.000000 BFGS: 49 12:10:48 -557.063018 0.000000 BFGS: 50 12:10:48 -557.063018 0.000000 BFGS: 51 12:10:49 -557.063018 0.000000 BFGS: 52 12:10:49 -557.063018 0.000000 BFGS: 53 12:10:50 -557.063018 0.000000 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