element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 16:45:21 -58.653821 1.5545 BFGS: 1 16:45:21 -58.718036 1.4236 BFGS: 2 16:45:21 -58.801886 2.2332 BFGS: 3 16:45:21 -58.901778 1.0851 BFGS: 4 16:45:21 -58.948062 0.4363 BFGS: 5 16:45:21 -58.956949 0.0399 BFGS: 6 16:45:21 -58.956976 0.0061 BFGS: 7 16:45:21 -58.956976 0.0061 BFGS: 8 16:45:21 -58.956979 0.0106 BFGS: 9 16:45:21 -58.956984 0.0220 BFGS: 10 16:45:22 -58.956997 0.0372 BFGS: 11 16:45:22 -58.957019 0.0468 BFGS: 12 16:45:22 -58.957049 0.0398 BFGS: 13 16:45:22 -58.957080 0.0299 BFGS: 14 16:45:22 -58.957111 0.0193 BFGS: 15 16:45:22 -58.957160 0.0580 BFGS: 16 16:45:22 -58.957253 0.1027 BFGS: 17 16:45:22 -58.957409 0.1328 BFGS: 18 16:45:22 -58.957557 0.1202 BFGS: 19 16:45:22 -58.957677 0.0723 BFGS: 20 16:45:22 -58.957719 0.0142 BFGS: 21 16:45:22 -58.957721 0.0029 BFGS: 22 16:45:22 -58.957721 0.0002 BFGS: 23 16:45:22 -58.957721 0.0002 BFGS: 24 16:45:22 -58.957721 0.0002 BFGS: 25 16:45:22 -58.957721 0.0002 BFGS: 26 16:45:22 -58.957721 0.0002 BFGS: 27 16:45:22 -58.957722 0.0004 BFGS: 28 16:45:22 -58.957722 0.0007 BFGS: 29 16:45:22 -58.957722 0.0010 BFGS: 30 16:45:22 -58.957723 0.0013 BFGS: 31 16:45:22 -58.957724 0.0011 BFGS: 32 16:45:22 -58.957725 0.0005 BFGS: 33 16:45:22 -58.957725 0.0001 BFGS: 34 16:45:22 -58.957725 0.0000 BFGS: 35 16:45:22 -58.957725 0.0000 BFGS: 36 16:45:22 -58.957725 0.0000 BFGS: 37 16:45:22 -58.957725 0.0000 BFGS: 38 16:45:22 -58.957725 0.0000 Minimization converged after 38 steps. Maximum force component: 2.7333979888278636e-09 eV/Angstrom Maximum stress component: 7.900886908782582e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16672731e-01 2.50000000e-01] [0.00000000e+00 8.33272692e-02 2.50000000e-01] [0.00000000e+00 9.16672731e-01 7.50000000e-01] [1.91835627e-35 5.83327269e-01 7.50000000e-01] [5.00000000e-01 9.16672731e-01 2.50000000e-01] [5.00000000e-01 5.83327269e-01 2.50000000e-01] [5.00000000e-01 4.16672731e-01 7.50000000e-01] [5.00000000e-01 8.33272692e-02 7.50000000e-01]] cellpar = Cell([[2.530375714105647, -1.3026088723056824e-36, 0.0], [7.348284930918205e-37, 4.382488537371447, 0.0], [0.0, 0.0, 8.503322257593512]]) forces = [[-1.62184301e-30 -2.73339799e-09 -1.03072438e-11] [-9.98057238e-31 2.73339799e-09 -1.03072438e-11] [ 1.49708586e-30 -2.73339799e-09 1.03072438e-11] [ 9.98057238e-31 2.73339799e-09 1.03072438e-11] [-4.58319219e-46 -2.73339799e-09 -1.03072438e-11] [-6.23785774e-31 2.73339799e-09 -1.03072438e-11] [ 9.98057238e-31 -2.73339799e-09 1.03072438e-11] [ 1.49708586e-30 2.73339799e-09 1.03072438e-11]] stress = [ 7.90088691e-11 -6.27587559e-11 -4.80195940e-12 0.00000000e+00 0.00000000e+00 -3.55684253e-32] energy per atom = -7.3697156176909235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.