element(s): ['Cr', 'O'] AFLOW prototype label: A3B_cP8_223_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2114'] model name: Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'O'] representative atom coordinates = [[0.25 0. 0.5 ] [0. 0. 0. ]] spacegroup = 223 cell = [[5.2114, 0, 0], [0, 5.2114, 0], [0, 0, 5.2114]] ========================================= Step Time Energy fmax BFGS: 0 03:05:52 -344.132465 6.5229 BFGS: 1 03:05:52 -342.139030 6.1899 BFGS: 2 03:05:52 -340.162883 5.8703 BFGS: 3 03:05:52 -338.204481 5.5633 BFGS: 4 03:05:52 -336.263766 4.2694 BFGS: 5 03:05:52 -334.340407 3.9977 BFGS: 6 03:05:52 -332.434507 3.7370 BFGS: 7 03:05:52 -330.546167 3.4869 BFGS: 8 03:05:52 -328.675118 4.2003 BFGS: 9 03:05:52 -326.821457 3.0166 BFGS: 10 03:05:52 -324.985131 3.7266 BFGS: 11 03:05:52 -323.165956 3.5034 BFGS: 12 03:05:52 -321.363904 3.2888 BFGS: 13 03:05:52 -319.578849 3.0824 BFGS: 14 03:05:52 -317.809602 1.9966 BFGS: 15 03:05:52 -316.058221 1.8163 BFGS: 16 03:05:52 -314.323564 1.6432 BFGS: 17 03:05:52 -312.605462 1.4769 BFGS: 18 03:05:52 -310.903777 2.1621 BFGS: 19 03:05:52 -309.218409 1.1639 BFGS: 20 03:05:53 -307.549476 1.0163 BFGS: 21 03:05:53 -305.896457 1.7771 BFGS: 22 03:05:53 -304.258731 0.7388 BFGS: 23 03:05:53 -303.102867 0.6456 BFGS: 24 03:05:53 -301.492276 0.5187 BFGS: 25 03:05:53 -299.897197 0.3966 BFGS: 26 03:05:53 -298.317442 0.2794 BFGS: 27 03:05:53 -296.752823 0.1667 BFGS: 28 03:05:53 -295.203241 0.0585 BFGS: 29 03:05:53 -294.372044 0.0018 BFGS: 30 03:05:53 -294.346023 0.0000 BFGS: 31 03:05:53 -294.345723 0.0000 BFGS: 32 03:05:53 -294.345718 0.0000 BFGS: 33 03:05:53 -294.345708 0.0000 BFGS: 34 03:05:53 -294.345719 0.0000 BFGS: 35 03:05:53 -294.346060 0.0000 BFGS: 36 03:05:53 -294.345726 0.0000 BFGS: 37 03:05:53 -294.345720 0.0000 BFGS: 38 03:05:53 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0.0000 BFGS: 9990 03:07:14 -294.345719 0.0000 BFGS: 9991 03:07:14 -294.345719 0.0000 BFGS: 9992 03:07:14 -294.345718 0.0000 BFGS: 9993 03:07:14 -294.345717 0.0000 BFGS: 9994 03:07:14 -294.345720 0.0000 BFGS: 9995 03:07:14 -294.345719 0.0000 BFGS: 9996 03:07:14 -294.345718 0.0000 BFGS: 9997 03:07:14 -294.345717 0.0000 BFGS: 9998 03:07:14 -294.345716 0.0000 BFGS: 9999 03:07:14 -294.345719 0.0000 BFGS: 10000 03:07:14 -294.345718 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.7052823519995604e-23 eV/Angstrom Maximum stress component: 7.680078364840076e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'O', 'O'] basis = [[2.50000000e-01 1.50753776e-33 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.53771324e-36 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[6.132160658775113, -4.923587389031595e-32, -9.099623039882622e-32], [-2.9552459869871254e-31, 6.132160658775113, 3.052732068106208e-17], [9.048509685971353e-32, 3.0527320681061536e-17, 6.132160658775113]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.30374517e-54 2.70528235e-23 1.34675242e-40] [ 1.30374517e-54 -2.70528235e-23 -1.34675242e-40] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.68007836e-09 -7.68007836e-09 -7.68007836e-09 -7.85003061e-27 -1.09262757e-34 -6.34887634e-52] energy per atom = -36.79321478589881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0