element(s): ['Al', 'Pt'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4437', '0.74892077', '1.4520455', '0.30440816', '0.39549436', '0.95865506', '0.7918827', '0.83712741', '0.43172681'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt', 'Pt'] representative atom coordinates = [[0.30440816 0.25 0.39549436] [0.95865506 0.25 0.7918827 ] [0.83712741 0.25 0.43172681]] spacegroup = 62 cell = [[5.4437, 0, 0], [0, 4.0769, 0], [0, 0, 7.9045]] ========================================= Step Time Energy fmax BFGS: 0 15:31:51 -256.697955 20.896870 BFGS: 1 15:31:51 -259.830600 20.439148 BFGS: 2 15:31:51 -262.902142 19.881795 BFGS: 3 15:31:51 -265.801872 19.245207 BFGS: 4 15:31:51 -268.527333 18.703636 BFGS: 5 15:31:51 -271.074836 18.144627 BFGS: 6 15:31:51 -273.447415 17.504460 BFGS: 7 15:31:51 -275.664591 16.796960 BFGS: 8 15:31:51 -277.723377 15.972438 BFGS: 9 15:31:51 -279.648470 15.063724 BFGS: 10 15:31:51 -281.437939 14.004003 BFGS: 11 15:31:51 -283.108811 12.832108 BFGS: 12 15:31:51 -284.654304 11.443465 BFGS: 13 15:31:51 -286.082310 9.927774 BFGS: 14 15:31:51 -287.380150 8.109714 BFGS: 15 15:31:51 -288.449163 6.734860 BFGS: 16 15:31:51 -289.237943 5.567715 BFGS: 17 15:31:51 -289.765695 4.217280 BFGS: 18 15:31:51 -290.144081 3.224058 BFGS: 19 15:31:51 -290.385443 2.072201 BFGS: 20 15:31:51 -290.544740 1.165709 BFGS: 21 15:31:51 -290.665332 1.865142 BFGS: 22 15:31:51 -290.771101 2.330943 BFGS: 23 15:31:51 -290.873469 2.541558 BFGS: 24 15:31:51 -290.972489 2.440254 BFGS: 25 15:31:51 -291.065687 2.034967 BFGS: 26 15:31:51 -291.132392 0.955990 BFGS: 27 15:31:51 -291.152203 0.417791 BFGS: 28 15:31:51 -291.158287 0.086045 BFGS: 29 15:31:51 -291.158612 0.065113 BFGS: 30 15:31:51 -291.158690 0.013497 BFGS: 31 15:31:51 -291.158697 0.006950 BFGS: 32 15:31:52 -291.158699 0.001583 BFGS: 33 15:31:52 -291.158699 0.000838 BFGS: 34 15:31:52 -291.158699 0.000598 BFGS: 35 15:31:52 -291.158699 0.000144 BFGS: 36 15:31:52 -291.158699 0.000036 BFGS: 37 15:31:52 -291.158699 0.000002 BFGS: 38 15:31:52 -291.158699 0.000000 BFGS: 39 15:31:52 -291.158699 0.000000 BFGS: 40 15:31:52 -291.158699 0.000000 Minimization converged after 40 steps. Maximum force component: 3.13167761006579e-09 eV/Angstrom Maximum stress component: 4.8886043333629247e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.3590854 0.25 0.411222 ] [0.1409146 0.75 0.911222 ] [0.6409146 0.75 0.588778 ] [0.8590854 0.25 0.088778 ] [0.90230087 0.25 0.76139463] [0.59769913 0.75 0.26139463] [0.09769913 0.75 0.23860537] [0.40230087 0.25 0.73860537] [0.85808047 0.25 0.42238467] [0.64191953 0.75 0.92238467] [0.14191953 0.75 0.57761533] [0.35808047 0.25 0.07761533]] cellpar = Cell([[5.108441967484535, 2.651609525660695e-36, 0.0], [-4.2375971553923915e-36, 3.7010723863032, 0.0], [0.0, 0.0, 7.61244268724793]]) forces = [[-1.44019880e-09 2.91963131e-30 -2.13634726e-09] [ 1.44019880e-09 -5.83926263e-30 -2.13634726e-09] [ 1.44019880e-09 -5.83926263e-30 2.13634726e-09] [-1.44019880e-09 -5.83926263e-30 2.13634726e-09] [ 1.52798114e-10 -1.16785253e-29 -3.13167761e-09] [-1.52798114e-10 -5.83926263e-30 -3.13167761e-09] [-1.52798114e-10 1.16785253e-29 3.13167761e-09] [ 1.52798114e-10 5.83926263e-30 3.13167761e-09] [ 1.12218410e-09 -5.83926263e-30 -1.67091166e-09] [-1.12218410e-09 -5.82485634e-46 -1.67091166e-09] [-1.12218410e-09 5.83926263e-30 1.67091166e-09] [ 1.12218410e-09 -1.16785253e-29 1.67091166e-09]] stress = [ 7.52326905e-12 -2.29892167e-11 -4.88860433e-11 0.00000000e+00 0.00000000e+00 2.24302644e-47] energy per atom = -24.263224929145803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0