element(s): ['U'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.9646', '2.0039128', '1.7224921', '0.10635238'] Parameter values for parameter set 1: ['3.38', '1.7635799', '1.6884024', '0.14768057'] model name: Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['U'] representative atom coordinates = [[0. 0.10635238 0.25 ]] spacegroup = 63 cell = [[2.9646, 0, 0], [0, 5.9408, 0], [0, 0, 5.1065]] ========================================= Step Time Energy fmax BFGS: 0 16:37:59 -19.965110 3.2933 BFGS: 1 16:37:59 -20.240157 2.9477 BFGS: 2 16:37:59 -20.492546 2.3765 BFGS: 3 16:37:59 -20.690226 1.5290 BFGS: 4 16:37:59 -20.806876 0.8119 BFGS: 5 16:37:59 -20.825176 0.4245 BFGS: 6 16:37:59 -20.832434 0.3727 BFGS: 7 16:37:59 -20.868673 0.5814 BFGS: 8 16:37:59 -20.897128 0.4649 BFGS: 9 16:37:59 -20.902922 0.2875 BFGS: 10 16:37:59 -20.905522 0.2553 BFGS: 11 16:37:59 -20.909157 0.2633 BFGS: 12 16:37:59 -20.917147 0.1641 BFGS: 13 16:37:59 -20.920900 0.1807 BFGS: 14 16:37:59 -20.922158 0.1594 BFGS: 15 16:37:59 -20.922706 0.1272 BFGS: 16 16:37:59 -20.923599 0.0957 BFGS: 17 16:37:59 -20.924326 0.0717 BFGS: 18 16:37:59 -20.924664 0.0619 BFGS: 19 16:37:59 -20.924736 0.0420 BFGS: 20 16:37:59 -20.924771 0.0204 BFGS: 21 16:37:59 -20.924787 0.0070 BFGS: 22 16:37:59 -20.924791 0.0013 BFGS: 23 16:37:59 -20.924792 0.0005 BFGS: 24 16:37:59 -20.924792 0.0000 BFGS: 25 16:37:59 -20.924792 0.0000 BFGS: 26 16:37:59 -20.924792 0.0000 BFGS: 27 16:37:59 -20.924792 0.0000 BFGS: 28 16:37:59 -20.924792 0.0000 Minimization converged after 28 steps. Maximum force component: 5.506053460391237e-10 eV/Angstrom Maximum stress component: 1.9862309767589634e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[1.83670992e-40 9.99220315e-02 2.50000000e-01] [0.00000000e+00 9.00077968e-01 7.50000000e-01] [5.00000000e-01 5.99922032e-01 2.50000000e-01] [5.00000000e-01 4.00077968e-01 7.50000000e-01]] cellpar = Cell([[2.6886941906850197, 6.210321542640546e-36, 0.0], [1.0259373778546096e-35, 6.017479872244338, 0.0], [0.0, 0.0, 4.843192924390214]]) forces = [[ 8.28517865e-33 -5.50605346e-10 -1.49242404e-32] [ 1.24277680e-32 5.50605346e-10 0.00000000e+00] [ 8.28517865e-33 -5.50605346e-10 -1.49242404e-32] [ 1.44990626e-32 5.50605346e-10 0.00000000e+00]] stress = [ 8.43235057e-11 6.32615661e-11 1.98623098e-10 0.00000000e+00 0.00000000e+00 -1.90460278e-34] energy per atom = -5.231197894092803 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['U'] representative atom coordinates = [[0. 0.14768057 0.25 ]] spacegroup = 63 cell = [[3.38, 0, 0], [0, 5.9609, 0], [0, 0, 5.7068]] ========================================= Step Time Energy fmax BFGS: 0 16:38:00 -17.576262 0.9854 BFGS: 1 16:38:00 -17.596193 1.1951 BFGS: 2 16:38:00 -17.701054 1.9877 BFGS: 3 16:38:00 -17.858735 2.6613 BFGS: 4 16:38:00 -18.058847 3.0009 BFGS: 5 16:38:00 -18.282454 2.9758 BFGS: 6 16:38:00 -18.515373 2.7452 BFGS: 7 16:38:00 -18.741188 2.4365 BFGS: 8 16:38:00 -18.952150 2.2379 BFGS: 9 16:38:00 -19.153002 2.1943 BFGS: 10 16:38:00 -19.365438 2.6149 BFGS: 11 16:38:00 -19.585113 2.8164 BFGS: 12 16:38:00 -19.810058 2.7084 BFGS: 13 16:38:00 -20.021673 2.2436 BFGS: 14 16:38:00 -20.186964 1.3385 BFGS: 15 16:38:00 -20.265915 0.3120 BFGS: 16 16:38:00 -20.267819 0.2404 BFGS: 17 16:38:00 -20.271118 0.3498 BFGS: 18 16:38:00 -20.279082 0.4879 BFGS: 19 16:38:00 -20.285061 0.3725 BFGS: 20 16:38:00 -20.291439 0.0957 BFGS: 21 16:38:00 -20.292578 0.1055 BFGS: 22 16:38:00 -20.293776 0.1576 BFGS: 23 16:38:00 -20.297613 0.3028 BFGS: 24 16:38:00 -20.332745 0.7001 BFGS: 25 16:38:00 -20.394410 0.8364 BFGS: 26 16:38:00 -20.465656 0.7652 BFGS: 27 16:38:00 -20.547145 0.6359 BFGS: 28 16:38:00 -20.634253 0.6875 BFGS: 29 16:38:00 -20.721168 0.6622 BFGS: 30 16:38:00 -20.781373 0.5197 BFGS: 31 16:38:00 -20.823430 0.3254 BFGS: 32 16:38:00 -20.849005 0.6427 BFGS: 33 16:38:00 -20.867484 0.6579 BFGS: 34 16:38:01 -20.875413 0.5763 BFGS: 35 16:38:01 -20.883463 0.5217 BFGS: 36 16:38:01 -20.904336 0.3761 BFGS: 37 16:38:01 -20.918791 0.1856 BFGS: 38 16:38:01 -20.920640 0.1716 BFGS: 39 16:38:01 -20.921059 0.2268 BFGS: 40 16:38:01 -20.921210 0.2425 BFGS: 41 16:38:01 -20.921331 0.2764 BFGS: 42 16:38:01 -20.921372 0.2756 BFGS: 43 16:38:01 -20.921611 0.2693 BFGS: 44 16:38:01 -20.922182 0.2398 BFGS: 45 16:38:01 -20.923131 0.1685 BFGS: 46 16:38:01 -20.924188 0.0889 BFGS: 47 16:38:01 -20.924717 0.0381 BFGS: 48 16:38:01 -20.924789 0.0057 BFGS: 49 16:38:01 -20.924792 0.0005 BFGS: 50 16:38:01 -20.924792 0.0000 BFGS: 51 16:38:01 -20.924792 0.0000 BFGS: 52 16:38:01 -20.924792 0.0000 BFGS: 53 16:38:01 -20.924792 0.0000 Minimization converged after 53 steps. Maximum force component: 2.5176976475860263e-10 eV/Angstrom Maximum stress component: 3.052755742590383e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0. 0.09992203 0.25 ] [0. 0.90007797 0.75 ] [0.5 0.59992203 0.25 ] [0.5 0.40007797 0.75 ]] cellpar = Cell([[2.68869419065544, 6.058213739330524e-36, 0.0], [-1.7961490837323996e-35, 6.017479872347841, 0.0], [0.0, 0.0, 4.84319292409776]]) forces = [[-7.51504021e-46 2.51769765e-10 -2.38787847e-31] [ 7.51504021e-46 -2.51769765e-10 2.38787847e-31] [-7.51504021e-46 2.51769765e-10 0.00000000e+00] [ 7.51504021e-46 -2.51769765e-10 0.00000000e+00]] stress = [9.69422752e-12 1.74819025e-11 3.05275574e-11 0.00000000e+00 0.00000000e+00 3.80920555e-34] energy per atom = -5.231197894092796 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0