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 16:47:34 -19.965110 3.293265 BFGS: 1 16:47:34 -20.240157 2.947696 BFGS: 2 16:47:34 -20.492546 2.376548 BFGS: 3 16:47:34 -20.690226 1.528981 BFGS: 4 16:47:34 -20.806876 0.811911 BFGS: 5 16:47:34 -20.825176 0.424547 BFGS: 6 16:47:34 -20.832434 0.372677 BFGS: 7 16:47:34 -20.868673 0.581395 BFGS: 8 16:47:35 -20.897128 0.464900 BFGS: 9 16:47:35 -20.902922 0.287520 BFGS: 10 16:47:35 -20.905522 0.255315 BFGS: 11 16:47:35 -20.909157 0.263305 BFGS: 12 16:47:35 -20.917147 0.164112 BFGS: 13 16:47:35 -20.920900 0.180665 BFGS: 14 16:47:35 -20.922158 0.159365 BFGS: 15 16:47:35 -20.922706 0.127155 BFGS: 16 16:47:35 -20.923599 0.095703 BFGS: 17 16:47:35 -20.924326 0.071682 BFGS: 18 16:47:35 -20.924664 0.061873 BFGS: 19 16:47:35 -20.924736 0.042019 BFGS: 20 16:47:35 -20.924771 0.020372 BFGS: 21 16:47:35 -20.924787 0.007020 BFGS: 22 16:47:35 -20.924791 0.001270 BFGS: 23 16:47:35 -20.924792 0.000461 BFGS: 24 16:47:35 -20.924792 0.000047 BFGS: 25 16:47:35 -20.924792 0.000005 BFGS: 26 16:47:35 -20.924792 0.000001 BFGS: 27 16:47:35 -20.924792 0.000000 BFGS: 28 16:47:35 -20.924792 0.000000 Minimization converged after 28 steps. Maximum force component: 5.506046105163699e-10 eV/Angstrom Maximum stress component: 1.9862341363235384e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[5.30027418e-35 9.99220315e-02 2.50000000e-01] [4.00977927e-35 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, -1.695427711961658e-36, 0.0], [5.480939478843122e-36, 6.01747987224434, 0.0], [0.0, 0.0, 4.843192924390214]]) forces = [[ 8.28517865e-33 -5.50604611e-10 -2.98484809e-32] [ 1.44990626e-32 5.50604611e-10 2.98484809e-32] [ 8.28517865e-33 -5.50604611e-10 0.00000000e+00] [ 8.28517865e-33 5.50604611e-10 0.00000000e+00]] stress = [ 8.43237840e-11 6.32616402e-11 1.98623414e-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 16:47:38 -17.576262 0.985366 BFGS: 1 16:47:38 -17.596193 1.195140 BFGS: 2 16:47:38 -17.701054 1.987664 BFGS: 3 16:47:38 -17.858735 2.661339 BFGS: 4 16:47:38 -18.058847 3.000861 BFGS: 5 16:47:38 -18.282454 2.975772 BFGS: 6 16:47:38 -18.515373 2.745202 BFGS: 7 16:47:38 -18.741188 2.436498 BFGS: 8 16:47:38 -18.952150 2.237940 BFGS: 9 16:47:39 -19.153002 2.194254 BFGS: 10 16:47:39 -19.365438 2.614946 BFGS: 11 16:47:39 -19.585113 2.816413 BFGS: 12 16:47:39 -19.810058 2.708413 BFGS: 13 16:47:39 -20.021673 2.243577 BFGS: 14 16:47:39 -20.186964 1.338535 BFGS: 15 16:47:39 -20.265915 0.312018 BFGS: 16 16:47:39 -20.267819 0.240407 BFGS: 17 16:47:39 -20.271118 0.349839 BFGS: 18 16:47:39 -20.279082 0.487865 BFGS: 19 16:47:39 -20.285061 0.372473 BFGS: 20 16:47:39 -20.291439 0.095686 BFGS: 21 16:47:39 -20.292578 0.105493 BFGS: 22 16:47:39 -20.293776 0.157607 BFGS: 23 16:47:39 -20.297613 0.302839 BFGS: 24 16:47:39 -20.332745 0.700073 BFGS: 25 16:47:39 -20.394410 0.836398 BFGS: 26 16:47:39 -20.465656 0.765176 BFGS: 27 16:47:39 -20.547145 0.635950 BFGS: 28 16:47:39 -20.634253 0.687542 BFGS: 29 16:47:39 -20.721168 0.662203 BFGS: 30 16:47:39 -20.781373 0.519715 BFGS: 31 16:47:39 -20.823430 0.325393 BFGS: 32 16:47:39 -20.849005 0.642702 BFGS: 33 16:47:39 -20.867484 0.657869 BFGS: 34 16:47:39 -20.875413 0.576264 BFGS: 35 16:47:39 -20.883463 0.521678 BFGS: 36 16:47:39 -20.904336 0.376105 BFGS: 37 16:47:39 -20.918791 0.185647 BFGS: 38 16:47:39 -20.920640 0.171644 BFGS: 39 16:47:39 -20.921059 0.226847 BFGS: 40 16:47:39 -20.921210 0.242463 BFGS: 41 16:47:39 -20.921331 0.276368 BFGS: 42 16:47:39 -20.921372 0.275603 BFGS: 43 16:47:39 -20.921611 0.269293 BFGS: 44 16:47:39 -20.922182 0.239781 BFGS: 45 16:47:39 -20.923131 0.168469 BFGS: 46 16:47:39 -20.924188 0.088887 BFGS: 47 16:47:39 -20.924717 0.038117 BFGS: 48 16:47:39 -20.924789 0.005669 BFGS: 49 16:47:39 -20.924792 0.000514 BFGS: 50 16:47:39 -20.924792 0.000014 BFGS: 51 16:47:39 -20.924792 0.000000 BFGS: 52 16:47:40 -20.924792 0.000000 BFGS: 53 16:47:40 -20.924792 0.000000 Minimization converged after 53 steps. Maximum force component: 2.5176574020013836e-10 eV/Angstrom Maximum stress component: 3.052713821685959e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0.00000000e+00 9.99220315e-02 2.50000000e-01] [6.49137368e-35 9.00077969e-01 7.50000000e-01] [5.00000000e-01 5.99922031e-01 2.50000000e-01] [5.00000000e-01 4.00077969e-01 7.50000000e-01]] cellpar = Cell([[2.68869419065544, -7.745842331173397e-36, 0.0], [-8.239291301531556e-36, 6.017479872347839, 0.0], [0.0, 0.0, 4.84319292409776]]) forces = [[-3.44724256e-46 2.51765740e-10 0.00000000e+00] [ 3.44724256e-46 -2.51765740e-10 0.00000000e+00] [-3.44724256e-46 2.51765740e-10 0.00000000e+00] [ 3.44724256e-46 -2.51765740e-10 0.00000000e+00]] stress = [9.69389837e-12 1.74812598e-11 3.05271382e-11 0.00000000e+00 0.00000000e+00 9.52301388e-35] energy per atom = -5.231197894092797 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0