element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2585', '1.7126923'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:30:06 -27.970208 2.726864 BFGS: 1 15:30:06 -28.258120 2.692041 BFGS: 2 15:30:06 -28.619357 2.640079 BFGS: 3 15:30:06 -28.970266 2.579506 BFGS: 4 15:30:06 -29.309559 2.509874 BFGS: 5 15:30:06 -29.635883 2.430731 BFGS: 6 15:30:06 -29.947817 2.341625 BFGS: 7 15:30:06 -30.243880 2.242119 BFGS: 8 15:30:06 -30.522540 2.131793 BFGS: 9 15:30:06 -30.782219 2.010302 BFGS: 10 15:30:06 -31.021310 1.877236 BFGS: 11 15:30:06 -31.238200 1.732392 BFGS: 12 15:30:06 -31.431300 1.575660 BFGS: 13 15:30:06 -31.599090 1.407102 BFGS: 14 15:30:07 -31.740183 1.227077 BFGS: 15 15:30:07 -31.853428 1.036411 BFGS: 16 15:30:07 -31.938087 0.836745 BFGS: 17 15:30:07 -31.994155 0.631305 BFGS: 18 15:30:07 -32.023144 0.427228 BFGS: 19 15:30:07 -32.030970 0.291617 BFGS: 20 15:30:07 -32.034850 0.282027 BFGS: 21 15:30:07 -32.050698 0.382133 BFGS: 22 15:30:07 -32.067996 0.471317 BFGS: 23 15:30:07 -32.085886 0.557272 BFGS: 24 15:30:07 -32.104021 0.641410 BFGS: 25 15:30:07 -32.122194 0.723531 BFGS: 26 15:30:07 -32.140170 0.803098 BFGS: 27 15:30:07 -32.157677 0.879380 BFGS: 28 15:30:07 -32.174429 0.951481 BFGS: 29 15:30:07 -32.190163 1.018278 BFGS: 30 15:30:08 -32.204717 1.078279 BFGS: 31 15:30:08 -32.218174 1.129328 BFGS: 32 15:30:08 -32.231130 1.168000 BFGS: 33 15:30:08 -32.245154 1.188484 BFGS: 34 15:30:08 -32.263304 1.180978 BFGS: 35 15:30:08 -32.290458 1.129486 BFGS: 36 15:30:08 -32.334521 1.003572 BFGS: 37 15:30:08 -32.393314 0.896467 BFGS: 38 15:30:08 -32.454412 0.746456 BFGS: 39 15:30:08 -32.507711 0.460040 BFGS: 40 15:30:08 -32.531693 0.097568 BFGS: 41 15:30:08 -32.532713 0.024641 BFGS: 42 15:30:08 -32.532884 0.005339 BFGS: 43 15:30:08 -32.532891 0.000827 BFGS: 44 15:30:08 -32.532892 0.000089 BFGS: 45 15:30:08 -32.532892 0.000003 BFGS: 46 15:30:09 -32.532892 0.000000 BFGS: 47 15:30:09 -32.532892 0.000000 Minimization converged after 47 steps. Maximum force component: 7.0914446941722175e-31 eV/Angstrom Maximum stress component: 4.2271625152045814e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.78450986e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 7.57462620e-33 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.60682086e-33]] cellpar = Cell([[4.068171591458498, 1.6143100439062963e-38, 1.7864096804740467e-32], [8.112147395807115e-36, 4.068171591458498, -3.781999970868075e-17], [-1.2515417027657564e-32, -5.906497784913053e-17, 5.753263438753731]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.08678835e-64 7.52161295e-32 -1.41828894e-31] [-1.54269425e-63 -2.50720432e-32 7.09144469e-31] [ 3.08278875e-64 -1.25360216e-31 -1.41828894e-31] [-5.01440863e-32 1.25360216e-31 1.41828894e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.22716252e-11 -4.22716252e-11 -3.18734954e-11 2.35343199e-26 -1.97486860e-34 1.20267240e-49] energy per atom = -4.066611442715917 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_tI8_139_ad_b, while relaxed is A3B_cF16_225_ac_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.