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: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== 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 19:51:45 -101.199376 11.337305 BFGS: 1 19:51:45 -102.567875 10.908228 BFGS: 2 19:51:45 -103.838855 10.511636 BFGS: 3 19:51:45 -105.034802 10.130130 BFGS: 4 19:51:45 -106.165343 9.761964 BFGS: 5 19:51:45 -107.236419 9.405746 BFGS: 6 19:51:45 -108.252564 9.059797 BFGS: 7 19:51:45 -109.217595 8.722122 BFGS: 8 19:51:45 -110.134796 8.390592 BFGS: 9 19:51:45 -111.006894 8.063295 BFGS: 10 19:51:45 -111.836032 7.738977 BFGS: 11 19:51:45 -112.623809 7.417394 BFGS: 12 19:51:45 -113.371474 7.099285 BFGS: 13 19:51:45 -114.080177 6.785963 BFGS: 14 19:51:45 -114.751159 6.478773 BFGS: 15 19:51:45 -115.385816 6.178741 BFGS: 16 19:51:45 -115.985655 5.886474 BFGS: 17 19:51:45 -116.552211 5.602218 BFGS: 18 19:51:46 -117.086982 5.325975 BFGS: 19 19:51:46 -117.591384 5.057600 BFGS: 20 19:51:46 -118.066731 4.796865 BFGS: 21 19:51:46 -118.514231 4.543505 BFGS: 22 19:51:46 -118.934998 4.297242 BFGS: 23 19:51:46 -119.330056 4.057802 BFGS: 24 19:51:46 -119.700356 3.824923 BFGS: 25 19:51:46 -120.046782 3.598363 BFGS: 26 19:51:46 -120.370164 3.377896 BFGS: 27 19:51:46 -120.671284 3.163305 BFGS: 28 19:51:46 -120.950878 2.954391 BFGS: 29 19:51:46 -121.209645 2.750990 BFGS: 30 19:51:46 -121.448253 2.552973 BFGS: 31 19:51:46 -121.667347 2.360267 BFGS: 32 19:51:46 -121.867557 2.172873 BFGS: 33 19:51:46 -122.049516 1.990899 BFGS: 34 19:51:46 -122.213869 1.814603 BFGS: 35 19:51:46 -122.361303 1.644274 BFGS: 36 19:51:46 -122.492409 1.478359 BFGS: 37 19:51:46 -122.607706 1.317899 BFGS: 38 19:51:46 -122.707812 1.163045 BFGS: 39 19:51:46 -122.793362 1.013988 BFGS: 40 19:51:46 -122.865024 0.870951 BFGS: 41 19:51:46 -122.923514 0.734149 BFGS: 42 19:51:46 -122.969610 0.603704 BFGS: 43 19:51:46 -123.004170 0.479486 BFGS: 44 19:51:46 -123.028163 0.361275 BFGS: 45 19:51:46 -123.042795 0.249826 BFGS: 46 19:51:46 -123.049991 0.304691 BFGS: 47 19:51:46 -123.053058 0.323753 BFGS: 48 19:51:46 -123.061462 0.334419 BFGS: 49 19:51:46 -123.072305 0.304342 BFGS: 50 19:51:46 -123.085014 0.227173 BFGS: 51 19:51:46 -123.094895 0.155502 BFGS: 52 19:51:46 -123.101906 0.134667 BFGS: 53 19:51:47 -123.105214 0.095555 BFGS: 54 19:51:47 -123.109809 0.084367 BFGS: 55 19:51:47 -123.112804 0.061052 BFGS: 56 19:51:47 -123.114918 0.059426 BFGS: 57 19:51:47 -123.116018 0.047242 BFGS: 58 19:51:47 -123.116805 0.032440 BFGS: 59 19:51:47 -123.117265 0.023383 BFGS: 60 19:51:47 -123.117431 0.012384 BFGS: 61 19:51:47 -123.117473 0.012608 BFGS: 62 19:51:47 -123.117500 0.014446 BFGS: 63 19:51:47 -123.117534 0.014905 BFGS: 64 19:51:47 -123.117559 0.013478 BFGS: 65 19:51:47 -123.117572 0.011614 BFGS: 66 19:51:47 -123.117581 0.010194 BFGS: 67 19:51:47 -123.117597 0.008335 BFGS: 68 19:51:47 -123.117626 0.007998 BFGS: 69 19:51:47 -123.117666 0.008036 BFGS: 70 19:51:47 -123.117698 0.009437 BFGS: 71 19:51:47 -123.117714 0.007913 BFGS: 72 19:51:47 -123.117722 0.005614 BFGS: 73 19:51:47 -123.117728 0.003472 BFGS: 74 19:51:47 -123.117733 0.001656 BFGS: 75 19:51:47 -123.117735 0.000762 BFGS: 76 19:51:47 -123.117735 0.000358 BFGS: 77 19:51:47 -123.117735 0.000186 BFGS: 78 19:51:47 -123.117735 0.000074 BFGS: 79 19:51:47 -123.117735 0.000034 BFGS: 80 19:51:47 -123.117735 0.000016 BFGS: 81 19:51:47 -123.117735 0.000008 BFGS: 82 19:51:47 -123.117735 0.000003 BFGS: 83 19:51:47 -123.117735 0.000002 BFGS: 84 19:51:47 -123.117735 0.000001 BFGS: 85 19:51:47 -123.117735 0.000000 BFGS: 86 19:51:47 -123.117735 0.000000 BFGS: 87 19:51:47 -123.117735 0.000000 BFGS: 88 19:51:47 -123.117735 0.000000 BFGS: 89 19:51:48 -123.117735 0.000000 Minimization converged after 89 steps. Maximum force component: 6.004789586858237e-09 eV/Angstrom Maximum stress component: 1.733058058059508e-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 = [[0.87671226 0.25 0.56308169] [0.62328774 0.75 0.06308169] [0.12328774 0.75 0.43691831] [0.37671226 0.25 0.93691831] [0.03127417 0.25 0.15123788] [0.46872583 0.75 0.65123788] [0.96872583 0.75 0.84876212] [0.53127417 0.25 0.34876212] [0.81294426 0.93822007 0.35122494] [0.68705574 0.06177993 0.85122494] [0.18705574 0.43822007 0.64877506] [0.31294426 0.56177993 0.14877506] [0.18705574 0.06177993 0.64877506] [0.31294426 0.93822007 0.14877506] [0.81294426 0.56177993 0.35122494] [0.68705574 0.43822007 0.85122494]] cellpar = Cell([[5.916225807864706, -1.3283523769466637e-36, 0.0], [1.0295721503257742e-35, 7.66049550529237, 0.0], [0.0, 0.0, 5.284497684161459]]) forces = [[ 5.66935347e-09 -1.27292287e-45 -6.00478959e-09] [-5.66935347e-09 1.27292287e-45 -6.00478959e-09] [-5.66935347e-09 1.27292287e-45 6.00478959e-09] [ 5.66935347e-09 -1.27292287e-45 6.00478959e-09] [-5.28218213e-09 1.88845794e-31 7.57266315e-10] [ 5.28218213e-09 -1.18599246e-45 7.57266315e-10] [ 5.28218213e-09 -1.18599246e-45 -7.57266315e-10] [-5.28218213e-09 1.18599246e-45 -7.57266315e-10] [ 1.03380382e-09 5.40412772e-09 3.30781744e-09] [-1.03380382e-09 -5.40412772e-09 3.30781744e-09] [-1.03380382e-09 5.40412772e-09 -3.30781744e-09] [ 1.03380382e-09 -5.40412772e-09 -3.30781744e-09] [-1.03380382e-09 -5.40412772e-09 -3.30781744e-09] [ 1.03380382e-09 5.40412772e-09 -3.30781744e-09] [ 1.03380382e-09 -5.40412772e-09 3.30781744e-09] [-1.03380382e-09 5.40412772e-09 3.30781744e-09]] stress = [-3.99782606e-11 4.04454520e-11 1.73305806e-10 0.00000000e+00 0.00000000e+00 1.44867681e-46] energy per atom = -7.694858443146893 =============================================== ==== 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 19:51:49 -104.818028 8.825432 BFGS: 1 19:51:49 -106.840947 8.310604 BFGS: 2 19:51:49 -108.572525 7.835529 BFGS: 3 19:51:49 -110.097035 7.387865 BFGS: 4 19:51:49 -111.451458 6.963660 BFGS: 5 19:51:49 -112.666640 6.558908 BFGS: 6 19:51:49 -113.763268 6.171402 BFGS: 7 19:51:50 -114.756566 5.799774 BFGS: 8 19:51:50 -115.658476 5.443000 BFGS: 9 19:51:50 -116.478771 5.100211 BFGS: 10 19:51:50 -117.225654 4.771212 BFGS: 11 19:51:50 -117.906105 4.458146 BFGS: 12 19:51:50 -118.526114 4.156385 BFGS: 13 19:51:50 -119.090846 3.865499 BFGS: 14 19:51:50 -119.604763 3.584664 BFGS: 15 19:51:50 -120.071672 3.313358 BFGS: 16 19:51:50 -120.494898 3.051140 BFGS: 17 19:51:50 -120.877352 2.797562 BFGS: 18 19:51:50 -121.221593 2.552271 BFGS: 19 19:51:50 -121.529894 2.315079 BFGS: 20 19:51:50 -121.804307 2.086049 BFGS: 21 19:51:50 -122.046719 1.865635 BFGS: 22 19:51:50 -122.258892 1.652806 BFGS: 23 19:51:50 -122.442345 1.445884 BFGS: 24 19:51:50 -122.598587 1.245932 BFGS: 25 19:51:50 -122.729050 1.052843 BFGS: 26 19:51:50 -122.835129 0.866564 BFGS: 27 19:51:50 -122.918220 0.687121 BFGS: 28 19:51:50 -122.979773 0.514669 BFGS: 29 19:51:50 -123.021386 0.349615 BFGS: 30 19:51:50 -123.045064 0.241232 BFGS: 31 19:51:50 -123.053915 0.338259 BFGS: 32 19:51:50 -123.057440 0.354698 BFGS: 33 19:51:50 -123.071335 0.362390 BFGS: 34 19:51:50 -123.082029 0.307362 BFGS: 35 19:51:50 -123.089563 0.212579 BFGS: 36 19:51:50 -123.093656 0.159074 BFGS: 37 19:51:50 -123.098913 0.139371 BFGS: 38 19:51:50 -123.105899 0.130405 BFGS: 39 19:51:50 -123.112449 0.095840 BFGS: 40 19:51:50 -123.115446 0.052248 BFGS: 41 19:51:50 -123.116250 0.043617 BFGS: 42 19:51:50 -123.116677 0.036690 BFGS: 43 19:51:50 -123.117193 0.027710 BFGS: 44 19:51:50 -123.117542 0.016630 BFGS: 45 19:51:51 -123.117667 0.012612 BFGS: 46 19:51:51 -123.117696 0.007079 BFGS: 47 19:51:51 -123.117709 0.005473 BFGS: 48 19:51:51 -123.117720 0.005080 BFGS: 49 19:51:51 -123.117726 0.003708 BFGS: 50 19:51:51 -123.117730 0.002412 BFGS: 51 19:51:51 -123.117731 0.001932 BFGS: 52 19:51:51 -123.117732 0.001399 BFGS: 53 19:51:51 -123.117732 0.001373 BFGS: 54 19:51:51 -123.117732 0.001592 BFGS: 55 19:51:51 -123.117732 0.001732 BFGS: 56 19:51:51 -123.117733 0.001637 BFGS: 57 19:51:51 -123.117733 0.001271 BFGS: 58 19:51:51 -123.117734 0.001530 BFGS: 59 19:51:51 -123.117734 0.001497 BFGS: 60 19:51:51 -123.117734 0.001122 BFGS: 61 19:51:51 -123.117735 0.000580 BFGS: 62 19:51:51 -123.117735 0.000422 BFGS: 63 19:51:51 -123.117735 0.000326 BFGS: 64 19:51:51 -123.117735 0.000185 BFGS: 65 19:51:51 -123.117735 0.000069 BFGS: 66 19:51:51 -123.117735 0.000022 BFGS: 67 19:51:51 -123.117735 0.000004 BFGS: 68 19:51:51 -123.117735 0.000001 BFGS: 69 19:51:51 -123.117735 0.000000 BFGS: 70 19:51:51 -123.117735 0.000000 BFGS: 71 19:51:51 -123.117735 0.000000 BFGS: 72 19:51:51 -123.117735 0.000000 BFGS: 73 19:51:51 -123.117735 0.000000 BFGS: 74 19:51:51 -123.117735 0.000000 BFGS: 75 19:51:51 -123.117735 0.000000 BFGS: 76 19:51:51 -123.117735 0.000000 Minimization converged after 76 steps. Maximum force component: 5.8940983349445655e-09 eV/Angstrom Maximum stress component: 4.553570776225966e-11 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 = [[0.37671226 0.25 0.56308169] [0.12328774 0.75 0.06308169] [0.62328774 0.75 0.43691831] [0.87671226 0.25 0.93691831] [0.03127417 0.25 0.34876212] [0.46872583 0.75 0.84876212] [0.96872583 0.75 0.65123788] [0.53127417 0.25 0.15123788] [0.81294426 0.93822007 0.14877506] [0.68705574 0.06177993 0.64877506] [0.18705574 0.43822007 0.85122494] [0.31294426 0.56177993 0.35122494] [0.18705574 0.06177993 0.85122494] [0.31294426 0.93822007 0.35122494] [0.81294426 0.56177993 0.14877506] [0.68705574 0.43822007 0.64877506]] cellpar = Cell([[5.916225808327471, 2.6886516936665856e-37, 0.0], [4.4892198538118865e-36, 7.660495504713027, 0.0], [0.0, 0.0, 5.284497683779205]]) forces = [[-5.89409833e-09 -3.77691589e-31 1.05593652e-09] [ 5.89409833e-09 -7.55383177e-31 1.05593652e-09] [ 5.89409833e-09 2.67859578e-46 -1.05593652e-09] [-5.89409833e-09 -9.44228972e-31 -1.05593652e-09] [ 3.61462790e-09 1.64268163e-46 3.95615670e-09] [-3.61462790e-09 -1.64268163e-46 3.95615670e-09] [-3.61462790e-09 -1.64268163e-46 -3.95615670e-09] [ 3.61462790e-09 1.64268163e-46 -3.95615670e-09] [-2.01884720e-09 2.80032691e-10 1.18028049e-09] [ 2.01884720e-09 -2.80032691e-10 1.18028049e-09] [ 2.01884720e-09 2.80032691e-10 -1.18028049e-09] [-2.01884720e-09 -2.80032691e-10 -1.18028049e-09] [ 2.01884720e-09 -2.80032691e-10 -1.18028049e-09] [-2.01884720e-09 2.80032691e-10 -1.18028049e-09] [-2.01884720e-09 -2.80032691e-10 1.18028049e-09] [ 2.01884720e-09 2.80032691e-10 1.18028049e-09]] stress = [ 4.55357078e-11 6.67743601e-12 7.11914737e-13 0.00000000e+00 0.00000000e+00 -4.35149850e-33] energy per atom = -7.694858443146894 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0