element(s): ['C', 'Fe'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.5819', '1.2548953', '0.8153317', '0.87935833', '0.56538952', '0.033374357', '0.1447984', '0.82176834', '0.9394567', '0.34163619'] Parameter values for parameter set 1: ['5.3664', '1.2922443', '0.93984794', '0.35738638', '0.54444402', '0.046892097', '0.3121214', '0.81680202', '0.93061887', '0.16103236'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.87935833 0.25 0.56538952] [0.03337436 0.25 0.1447984 ] [0.82176834 0.9394567 0.34163619]] spacegroup = 62 cell = [[5.5819, 0, 0], [0, 7.0047, 0], [0, 0, 4.5511]] ========================================= Step Time Energy fmax BFGS: 0 15:45:35 -76.667162 2.530770 BFGS: 1 15:45:35 -77.015013 2.444791 BFGS: 2 15:45:35 -77.456771 2.316692 BFGS: 3 15:45:35 -77.854004 2.179237 BFGS: 4 15:45:35 -78.206919 2.034947 BFGS: 5 15:45:35 -78.516724 1.886694 BFGS: 6 15:45:35 -78.785680 1.737382 BFGS: 7 15:45:35 -79.016978 1.589681 BFGS: 8 15:45:35 -79.214473 1.445797 BFGS: 9 15:45:35 -79.382392 1.307329 BFGS: 10 15:45:35 -79.525051 1.175242 BFGS: 11 15:45:35 -79.646573 1.049924 BFGS: 12 15:45:35 -79.750666 0.931300 BFGS: 13 15:45:35 -79.840475 0.818980 BFGS: 14 15:45:35 -79.918510 0.712427 BFGS: 15 15:45:35 -79.986625 0.611149 BFGS: 16 15:45:35 -80.046090 0.514889 BFGS: 17 15:45:35 -80.097729 0.423878 BFGS: 18 15:45:35 -80.142156 0.474151 BFGS: 19 15:45:35 -80.180182 0.514953 BFGS: 20 15:45:35 -80.213652 0.518439 BFGS: 21 15:45:35 -80.245875 0.461291 BFGS: 22 15:45:35 -80.277883 0.352971 BFGS: 23 15:45:35 -80.315972 0.341476 BFGS: 24 15:45:35 -80.351870 0.435203 BFGS: 25 15:45:35 -80.391084 0.495343 BFGS: 26 15:45:35 -80.427129 0.504712 BFGS: 27 15:45:35 -80.457507 0.478378 BFGS: 28 15:45:35 -80.483975 0.428190 BFGS: 29 15:45:35 -80.506579 0.360561 BFGS: 30 15:45:35 -80.525261 0.279811 BFGS: 31 15:45:35 -80.540509 0.297521 BFGS: 32 15:45:35 -80.553690 0.348372 BFGS: 33 15:45:35 -80.567170 0.382350 BFGS: 34 15:45:35 -80.583844 0.384574 BFGS: 35 15:45:35 -80.602008 0.331780 BFGS: 36 15:45:35 -80.615056 0.232356 BFGS: 37 15:45:35 -80.620233 0.158695 BFGS: 38 15:45:35 -80.623058 0.114910 BFGS: 39 15:45:35 -80.625984 0.107615 BFGS: 40 15:45:35 -80.629635 0.110635 BFGS: 41 15:45:35 -80.632859 0.090406 BFGS: 42 15:45:35 -80.635300 0.082384 BFGS: 43 15:45:36 -80.637437 0.072784 BFGS: 44 15:45:36 -80.639216 0.092323 BFGS: 45 15:45:36 -80.640483 0.086766 BFGS: 46 15:45:36 -80.641522 0.076181 BFGS: 47 15:45:36 -80.642633 0.096953 BFGS: 48 15:45:36 -80.643895 0.110023 BFGS: 49 15:45:36 -80.645010 0.105835 BFGS: 50 15:45:36 -80.645833 0.088011 BFGS: 51 15:45:36 -80.646582 0.064822 BFGS: 52 15:45:36 -80.647491 0.047163 BFGS: 53 15:45:36 -80.648569 0.051005 BFGS: 54 15:45:36 -80.649631 0.056358 BFGS: 55 15:45:36 -80.650572 0.051462 BFGS: 56 15:45:36 -80.651410 0.039006 BFGS: 57 15:45:36 -80.652046 0.023252 BFGS: 58 15:45:36 -80.652325 0.010916 BFGS: 59 15:45:36 -80.652378 0.003660 BFGS: 60 15:45:36 -80.652382 0.001223 BFGS: 61 15:45:36 -80.652382 0.000431 BFGS: 62 15:45:36 -80.652382 0.000105 BFGS: 63 15:45:36 -80.652382 0.000019 BFGS: 64 15:45:36 -80.652382 0.000003 BFGS: 65 15:45:36 -80.652382 0.000000 BFGS: 66 15:45:36 -80.652382 0.000000 BFGS: 67 15:45:36 -80.652382 0.000000 BFGS: 68 15:45:36 -80.652382 0.000000 Minimization converged after 68 steps. Maximum force component: 2.1749008527620262e-09 eV/Angstrom Maximum stress component: 2.317619532045736e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87055316 0.25 0.53417414] [0.62944684 0.75 0.03417414] [0.12944684 0.75 0.46582586] [0.37055316 0.25 0.96582586] [0.03143461 0.25 0.14834493] [0.46856539 0.75 0.64834493] [0.96856539 0.75 0.85165507] [0.53143461 0.25 0.35165507] [0.82652376 0.93574824 0.33868707] [0.67347624 0.06425176 0.83868707] [0.17347624 0.43574824 0.66131293] [0.32652376 0.56425176 0.16131293] [0.17347624 0.06425176 0.66131293] [0.32652376 0.93574824 0.16131293] [0.82652376 0.56425176 0.33868707] [0.67347624 0.43574824 0.83868707]] cellpar = Cell([[5.177650214575333, -5.348833992780875e-39, 0.0], [1.6912800280042137e-35, 6.31702619682292, 0.0], [0.0, 0.0, 4.639225097915166]]) forces = [[ 1.58887424e-09 9.34360313e-31 1.67145942e-09] [-1.58887424e-09 1.86872063e-30 1.67145942e-09] [-1.58887424e-09 6.22906875e-31 -1.67145942e-09] [ 1.58887424e-09 -1.64140569e-48 -1.67145942e-09] [ 1.44735513e-09 6.22906875e-31 -2.17490085e-09] [-1.44735513e-09 1.49520767e-48 -2.17490085e-09] [-1.44735513e-09 1.49520767e-48 2.17490085e-09] [ 1.44735513e-09 -1.49520767e-48 2.17490085e-09] [ 7.02539086e-11 -7.70927620e-10 -2.69507081e-10] [-7.02539086e-11 7.70927620e-10 -2.69507081e-10] [-7.02539086e-11 -7.70927620e-10 2.69507081e-10] [ 7.02539086e-11 7.70927620e-10 2.69507081e-10] [-7.02539086e-11 7.70927620e-10 2.69507081e-10] [ 7.02539086e-11 -7.70927620e-10 2.69507081e-10] [ 7.02539086e-11 7.70927620e-10 -2.69507081e-10] [-7.02539086e-11 -7.70927620e-10 -2.69507081e-10]] stress = [ 2.31761953e-10 4.83077786e-11 8.58426710e-11 0.00000000e+00 0.00000000e+00 -6.02969100e-33] energy per atom = -5.040773905294665 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.35738638 0.25 0.54444402] [0.0468921 0.25 0.3121214 ] [0.81680202 0.93061887 0.16103236]] spacegroup = 62 cell = [[5.3664, 0, 0], [0, 6.9347, 0], [0, 0, 5.0436]] ========================================= Step Time Energy fmax BFGS: 0 15:45:38 -76.163599 2.611847 BFGS: 1 15:45:38 -76.489457 2.559385 BFGS: 2 15:45:38 -76.895629 2.480653 BFGS: 3 15:45:38 -77.268775 2.391887 BFGS: 4 15:45:38 -77.609641 2.293116 BFGS: 5 15:45:38 -77.919585 2.184820 BFGS: 6 15:45:38 -78.200587 2.067843 BFGS: 7 15:45:38 -78.455095 1.943237 BFGS: 8 15:45:38 -78.685754 1.812103 BFGS: 9 15:45:38 -78.895119 1.675465 BFGS: 10 15:45:38 -79.085424 1.534179 BFGS: 11 15:45:38 -79.258457 1.388903 BFGS: 12 15:45:38 -79.415530 1.240109 BFGS: 13 15:45:38 -79.557532 1.088120 BFGS: 14 15:45:38 -79.685020 0.933162 BFGS: 15 15:45:38 -79.798341 0.775417 BFGS: 16 15:45:38 -79.897749 0.615073 BFGS: 17 15:45:38 -79.983537 0.452384 BFGS: 18 15:45:38 -80.056185 0.427066 BFGS: 19 15:45:38 -80.116606 0.460967 BFGS: 20 15:45:38 -80.166595 0.486797 BFGS: 21 15:45:38 -80.209849 0.499079 BFGS: 22 15:45:38 -80.252174 0.488028 BFGS: 23 15:45:38 -80.304236 0.450914 BFGS: 24 15:45:38 -80.375191 0.478800 BFGS: 25 15:45:38 -80.438995 0.412907 BFGS: 26 15:45:38 -80.490005 0.312974 BFGS: 27 15:45:38 -80.512510 0.288949 BFGS: 28 15:45:38 -80.525692 0.317071 BFGS: 29 15:45:38 -80.534263 0.296388 BFGS: 30 15:45:38 -80.542979 0.231712 BFGS: 31 15:45:38 -80.548029 0.256840 BFGS: 32 15:45:38 -80.554744 0.314327 BFGS: 33 15:45:38 -80.564944 0.348253 BFGS: 34 15:45:38 -80.577346 0.338395 BFGS: 35 15:45:38 -80.590046 0.286458 BFGS: 36 15:45:38 -80.599788 0.214415 BFGS: 37 15:45:38 -80.607124 0.133037 BFGS: 38 15:45:38 -80.612731 0.141229 BFGS: 39 15:45:38 -80.617783 0.167881 BFGS: 40 15:45:39 -80.625039 0.192024 BFGS: 41 15:45:39 -80.631307 0.171995 BFGS: 42 15:45:39 -80.634238 0.129187 BFGS: 43 15:45:39 -80.635424 0.101922 BFGS: 44 15:45:39 -80.636487 0.101319 BFGS: 45 15:45:39 -80.638257 0.094459 BFGS: 46 15:45:39 -80.640579 0.089470 BFGS: 47 15:45:39 -80.643040 0.098892 BFGS: 48 15:45:39 -80.645348 0.111187 BFGS: 49 15:45:39 -80.647736 0.106810 BFGS: 50 15:45:39 -80.649962 0.076458 BFGS: 51 15:45:39 -80.651231 0.039422 BFGS: 52 15:45:39 -80.651659 0.038120 BFGS: 53 15:45:39 -80.651812 0.025507 BFGS: 54 15:45:39 -80.651914 0.016884 BFGS: 55 15:45:39 -80.652001 0.014501 BFGS: 56 15:45:39 -80.652075 0.014634 BFGS: 57 15:45:39 -80.652159 0.015822 BFGS: 58 15:45:39 -80.652262 0.013989 BFGS: 59 15:45:39 -80.652346 0.007989 BFGS: 60 15:45:39 -80.652377 0.003567 BFGS: 61 15:45:39 -80.652382 0.001460 BFGS: 62 15:45:39 -80.652382 0.000575 BFGS: 63 15:45:39 -80.652382 0.000209 BFGS: 64 15:45:39 -80.652382 0.000041 BFGS: 65 15:45:39 -80.652382 0.000008 BFGS: 66 15:45:39 -80.652382 0.000001 BFGS: 67 15:45:39 -80.652382 0.000000 BFGS: 68 15:45:39 -80.652382 0.000000 BFGS: 69 15:45:39 -80.652382 0.000000 Minimization converged after 69 steps. Maximum force component: 3.2022893413032124e-09 eV/Angstrom Maximum stress component: 1.3724962254408652e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.37055317 0.25 0.53417414] [0.12944683 0.75 0.03417414] [0.62944683 0.75 0.46582586] [0.87055317 0.25 0.96582586] [0.03143461 0.25 0.35165507] [0.46856539 0.75 0.85165507] [0.96856539 0.75 0.64834493] [0.53143461 0.25 0.14834493] [0.82652376 0.93574824 0.16131293] [0.67347624 0.06425176 0.66131293] [0.17347624 0.43574824 0.83868707] [0.32652376 0.56425176 0.33868707] [0.17347624 0.06425176 0.83868707] [0.32652376 0.93574824 0.33868707] [0.82652376 0.56425176 0.16131293] [0.67347624 0.43574824 0.66131293]] cellpar = Cell([[5.177650214333493, -4.620319222389225e-37, 0.0], [-3.676978042385917e-36, 6.317026197230919, 0.0], [0.0, 0.0, 4.639225097683399]]) forces = [[-5.52831002e-10 -3.11453438e-31 3.20228934e-09] [ 5.52831002e-10 1.24581375e-30 3.20228934e-09] [ 5.52831002e-10 6.22906876e-31 -3.20228934e-09] [-5.52831002e-10 4.93323342e-47 -3.20228934e-09] [ 1.09138384e-09 9.34360313e-31 2.60495437e-09] [-1.09138384e-09 9.73905443e-47 2.60495437e-09] [-1.09138384e-09 -1.24581375e-30 -2.60495437e-09] [ 1.09138384e-09 -9.73905443e-47 -2.60495437e-09] [-3.35058719e-10 -2.65717781e-09 1.58796288e-10] [ 3.35058719e-10 2.65717781e-09 1.58796288e-10] [ 3.35058719e-10 -2.65717781e-09 -1.58796288e-10] [-3.35058719e-10 2.65717781e-09 -1.58796288e-10] [ 3.35058719e-10 2.65717781e-09 -1.58796288e-10] [-3.35058719e-10 -2.65717781e-09 -1.58796288e-10] [-3.35058719e-10 2.65717781e-09 1.58796288e-10] [ 3.35058719e-10 -2.65717781e-09 1.58796288e-10]] stress = [ 6.65351625e-11 1.37249623e-10 -4.40115359e-11 0.00000000e+00 0.00000000e+00 1.20593820e-32] energy per atom = -5.04077390529466 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0