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 16:38:01 -505.464501 19.816567 BFGS: 1 16:38:01 -516.573956 14.338556 BFGS: 2 16:38:01 -524.948464 15.186242 BFGS: 3 16:38:02 -533.736858 11.287923 BFGS: 4 16:38:02 -540.068387 9.329340 BFGS: 5 16:38:03 -544.385920 7.709502 BFGS: 6 16:38:03 -547.472473 6.365953 BFGS: 7 16:38:03 -549.710212 5.071860 BFGS: 8 16:38:04 -551.410676 4.337056 BFGS: 9 16:38:04 -552.652115 3.910641 BFGS: 10 16:38:05 -553.541699 3.531200 BFGS: 11 16:38:05 -554.185502 3.142871 BFGS: 12 16:38:06 -554.661369 2.763316 BFGS: 13 16:38:06 -555.023132 2.390106 BFGS: 14 16:38:06 -555.308478 2.172695 BFGS: 15 16:38:07 -555.542105 2.155607 BFGS: 16 16:38:07 -555.741663 2.135275 BFGS: 17 16:38:08 -555.913547 2.105451 BFGS: 18 16:38:08 -556.063905 2.066558 BFGS: 19 16:38:09 -556.198380 2.017027 BFGS: 20 16:38:09 -556.320362 1.955606 BFGS: 21 16:38:09 -556.431806 1.881264 BFGS: 22 16:38:10 -556.533797 1.793308 BFGS: 23 16:38:10 -556.626914 1.693158 BFGS: 24 16:38:11 -556.711388 1.576892 BFGS: 25 16:38:11 -556.787259 1.446334 BFGS: 26 16:38:12 -556.854435 1.301374 BFGS: 27 16:38:12 -556.912768 1.143591 BFGS: 28 16:38:12 -556.961941 0.968667 BFGS: 29 16:38:12 -557.001678 0.777445 BFGS: 30 16:38:13 -557.031555 0.567537 BFGS: 31 16:38:13 -557.051017 0.333301 BFGS: 32 16:38:13 -557.059086 0.199023 BFGS: 33 16:38:14 -557.060622 0.146342 BFGS: 34 16:38:14 -557.062928 0.020692 BFGS: 35 16:38:14 -557.063008 0.009107 BFGS: 36 16:38:15 -557.063013 0.006768 BFGS: 37 16:38:15 -557.063014 0.005401 BFGS: 38 16:38:16 -557.063016 0.003038 BFGS: 39 16:38:16 -557.063017 0.001889 BFGS: 40 16:38:16 -557.063018 0.001667 BFGS: 41 16:38:16 -557.063018 0.000899 BFGS: 42 16:38:17 -557.063018 0.000186 BFGS: 43 16:38:17 -557.063018 0.000038 BFGS: 44 16:38:17 -557.063018 0.000003 BFGS: 45 16:38:18 -557.063018 0.000001 BFGS: 46 16:38:18 -557.063018 0.000000 BFGS: 47 16:38:18 -557.063018 0.000000 BFGS: 48 16:38:19 -557.063018 0.000000 BFGS: 49 16:38:19 -557.063018 0.000000 BFGS: 50 16:38:20 -557.063018 0.000000 BFGS: 51 16:38:20 -557.063018 0.000000 BFGS: 52 16:38:20 -557.063018 0.000000 BFGS: 53 16:38:21 -557.063018 0.000000 Minimization converged after 53 steps. Maximum force component: 8.345379288584932e-09 eV/Angstrom Maximum stress component: 1.8682649967122968e-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 = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [2.03395942e-35 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [2.46058581e-01 0.00000000e+00 2.50000000e-01] [7.53941419e-01 0.00000000e+00 2.50000000e-01] [2.53941419e-01 5.00000000e-01 7.50000000e-01] [7.46058581e-01 5.00000000e-01 7.50000000e-01] [7.53941419e-01 0.00000000e+00 7.50000000e-01] [2.46058581e-01 4.96060177e-36 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 0.00000000e+00] [3.73673693e-01 7.44622790e-01 1.70593614e-35] [8.73673693e-01 7.55377210e-01 4.98335903e-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 2.19752997e-36 2.50000000e-01] [0.00000000e+00 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 0.00000000e+00] [3.71368962e-01 2.53586895e-01 0.00000000e+00] [8.71368962e-01 2.46413105e-01 3.48611389e-37] [1.28631038e-01 7.53586895e-01 2.35241924e-36] [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, 1.6446125755495444e-36, 0.0], [2.836247839537896e-36, 5.67169375218927, 0.0], [0.0, 0.0, 8.041558506214944]]) forces = [[ 1.74797269e-68 3.49545115e-32 -7.92958890e-31] [ 0.00000000e+00 0.00000000e+00 -7.92958890e-31] [-8.73986343e-69 -1.74772557e-32 1.58591778e-30] [ 0.00000000e+00 0.00000000e+00 1.58591778e-30] [ 1.47464754e-09 2.14266031e-46 -1.98239723e-31] [-1.47464754e-09 -2.14266031e-46 1.58591778e-30] [-1.47464754e-09 -2.14266031e-46 0.00000000e+00] [ 1.47464754e-09 2.14266031e-46 -1.18943834e-30] [-1.47464754e-09 -2.14266031e-46 1.58591778e-30] [ 1.47464754e-09 -1.39818046e-31 2.77535612e-30] [ 1.47464754e-09 2.14266031e-46 3.17183556e-30] [-1.47464754e-09 -2.14266031e-46 1.25603449e-30] [ 8.34537929e-09 -2.40750894e-09 0.00000000e+00] [-8.34537929e-09 2.40750894e-09 0.00000000e+00] [-8.34537929e-09 -2.40750894e-09 0.00000000e+00] [ 8.34537929e-09 2.40750894e-09 0.00000000e+00] [ 8.34537929e-09 -2.40750894e-09 0.00000000e+00] [-8.34537929e-09 2.40750894e-09 0.00000000e+00] [-8.34537929e-09 -2.40750894e-09 0.00000000e+00] [ 8.34537929e-09 2.40750894e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 5.55071223e-30] [ 0.00000000e+00 0.00000000e+00 -1.58591778e-30] [ 0.00000000e+00 0.00000000e+00 1.58591778e-30] [ 0.00000000e+00 0.00000000e+00 2.37887667e-30] [-4.08331730e-09 -3.78533174e-09 0.00000000e+00] [ 4.08331730e-09 3.78533174e-09 0.00000000e+00] [ 4.08331730e-09 -3.78533174e-09 0.00000000e+00] [-4.08331730e-09 3.78533174e-09 0.00000000e+00] [-4.08331730e-09 -3.78533174e-09 0.00000000e+00] [ 4.08331730e-09 3.78533174e-09 0.00000000e+00] [ 4.08331730e-09 -3.78533174e-09 0.00000000e+00] [-4.08331730e-09 3.78533174e-09 0.00000000e+00]] stress = [ 1.86826500e-10 4.19128410e-11 1.45916877e-10 0.00000000e+00 0.00000000e+00 -8.80943248e-47] energy per atom = -17.408219315428695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0