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 09:10:38 -101.199376 11.3373 BFGS: 1 09:10:38 -102.567875 10.9082 BFGS: 2 09:10:38 -103.838855 10.5116 BFGS: 3 09:10:38 -105.034802 10.1301 BFGS: 4 09:10:38 -106.165343 9.7620 BFGS: 5 09:10:38 -107.236419 9.4057 BFGS: 6 09:10:38 -108.252564 9.0598 BFGS: 7 09:10:38 -109.217595 8.7221 BFGS: 8 09:10:38 -110.134796 8.3906 BFGS: 9 09:10:38 -111.006894 8.0633 BFGS: 10 09:10:38 -111.836032 7.7390 BFGS: 11 09:10:38 -112.623809 7.4174 BFGS: 12 09:10:38 -113.371474 7.0993 BFGS: 13 09:10:38 -114.080177 6.7860 BFGS: 14 09:10:38 -114.751159 6.4788 BFGS: 15 09:10:38 -115.385816 6.1787 BFGS: 16 09:10:38 -115.985655 5.8865 BFGS: 17 09:10:38 -116.552211 5.6022 BFGS: 18 09:10:38 -117.086982 5.3260 BFGS: 19 09:10:38 -117.591384 5.0576 BFGS: 20 09:10:38 -118.066731 4.7969 BFGS: 21 09:10:38 -118.514231 4.5435 BFGS: 22 09:10:38 -118.934998 4.2972 BFGS: 23 09:10:38 -119.330056 4.0578 BFGS: 24 09:10:38 -119.700356 3.8249 BFGS: 25 09:10:38 -120.046782 3.5984 BFGS: 26 09:10:38 -120.370164 3.3779 BFGS: 27 09:10:38 -120.671284 3.1633 BFGS: 28 09:10:38 -120.950878 2.9544 BFGS: 29 09:10:38 -121.209645 2.7510 BFGS: 30 09:10:38 -121.448253 2.5530 BFGS: 31 09:10:38 -121.667347 2.3603 BFGS: 32 09:10:38 -121.867557 2.1729 BFGS: 33 09:10:38 -122.049516 1.9909 BFGS: 34 09:10:38 -122.213869 1.8146 BFGS: 35 09:10:38 -122.361303 1.6443 BFGS: 36 09:10:38 -122.492409 1.4784 BFGS: 37 09:10:38 -122.607706 1.3179 BFGS: 38 09:10:38 -122.707812 1.1630 BFGS: 39 09:10:38 -122.793362 1.0140 BFGS: 40 09:10:38 -122.865024 0.8710 BFGS: 41 09:10:38 -122.923514 0.7341 BFGS: 42 09:10:38 -122.969610 0.6037 BFGS: 43 09:10:38 -123.004170 0.4795 BFGS: 44 09:10:38 -123.028163 0.3613 BFGS: 45 09:10:38 -123.042795 0.2498 BFGS: 46 09:10:38 -123.049991 0.3047 BFGS: 47 09:10:38 -123.053058 0.3238 BFGS: 48 09:10:38 -123.061462 0.3344 BFGS: 49 09:10:38 -123.072305 0.3043 BFGS: 50 09:10:38 -123.085014 0.2272 BFGS: 51 09:10:38 -123.094895 0.1555 BFGS: 52 09:10:38 -123.101906 0.1347 BFGS: 53 09:10:38 -123.105214 0.0956 BFGS: 54 09:10:38 -123.109809 0.0844 BFGS: 55 09:10:38 -123.112804 0.0611 BFGS: 56 09:10:38 -123.114918 0.0594 BFGS: 57 09:10:38 -123.116018 0.0472 BFGS: 58 09:10:38 -123.116805 0.0324 BFGS: 59 09:10:38 -123.117265 0.0234 BFGS: 60 09:10:38 -123.117431 0.0124 BFGS: 61 09:10:38 -123.117473 0.0126 BFGS: 62 09:10:38 -123.117500 0.0144 BFGS: 63 09:10:38 -123.117534 0.0149 BFGS: 64 09:10:38 -123.117559 0.0135 BFGS: 65 09:10:38 -123.117572 0.0116 BFGS: 66 09:10:38 -123.117581 0.0102 BFGS: 67 09:10:38 -123.117597 0.0083 BFGS: 68 09:10:38 -123.117626 0.0080 BFGS: 69 09:10:38 -123.117666 0.0080 BFGS: 70 09:10:38 -123.117698 0.0094 BFGS: 71 09:10:38 -123.117714 0.0079 BFGS: 72 09:10:38 -123.117722 0.0056 BFGS: 73 09:10:38 -123.117728 0.0035 BFGS: 74 09:10:38 -123.117733 0.0017 BFGS: 75 09:10:38 -123.117735 0.0008 BFGS: 76 09:10:38 -123.117735 0.0004 BFGS: 77 09:10:38 -123.117735 0.0002 BFGS: 78 09:10:38 -123.117735 0.0001 BFGS: 79 09:10:38 -123.117735 0.0000 BFGS: 80 09:10:38 -123.117735 0.0000 BFGS: 81 09:10:38 -123.117735 0.0000 BFGS: 82 09:10:38 -123.117735 0.0000 BFGS: 83 09:10:38 -123.117735 0.0000 BFGS: 84 09:10:38 -123.117735 0.0000 BFGS: 85 09:10:38 -123.117735 0.0000 BFGS: 86 09:10:38 -123.117735 0.0000 BFGS: 87 09:10:38 -123.117735 0.0000 BFGS: 88 09:10:38 -123.117735 0.0000 BFGS: 89 09:10:38 -123.117735 0.0000 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 09:10:40 -104.818028 8.8254 BFGS: 1 09:10:40 -106.840947 8.3106 BFGS: 2 09:10:40 -108.572525 7.8355 BFGS: 3 09:10:40 -110.097035 7.3879 BFGS: 4 09:10:40 -111.451458 6.9637 BFGS: 5 09:10:40 -112.666640 6.5589 BFGS: 6 09:10:40 -113.763268 6.1714 BFGS: 7 09:10:40 -114.756566 5.7998 BFGS: 8 09:10:40 -115.658476 5.4430 BFGS: 9 09:10:40 -116.478771 5.1002 BFGS: 10 09:10:40 -117.225654 4.7712 BFGS: 11 09:10:40 -117.906105 4.4581 BFGS: 12 09:10:40 -118.526114 4.1564 BFGS: 13 09:10:40 -119.090846 3.8655 BFGS: 14 09:10:40 -119.604763 3.5847 BFGS: 15 09:10:40 -120.071672 3.3134 BFGS: 16 09:10:40 -120.494898 3.0511 BFGS: 17 09:10:40 -120.877352 2.7976 BFGS: 18 09:10:40 -121.221593 2.5523 BFGS: 19 09:10:40 -121.529894 2.3151 BFGS: 20 09:10:40 -121.804307 2.0860 BFGS: 21 09:10:40 -122.046719 1.8656 BFGS: 22 09:10:40 -122.258892 1.6528 BFGS: 23 09:10:40 -122.442345 1.4459 BFGS: 24 09:10:40 -122.598587 1.2459 BFGS: 25 09:10:40 -122.729050 1.0528 BFGS: 26 09:10:40 -122.835129 0.8666 BFGS: 27 09:10:40 -122.918220 0.6871 BFGS: 28 09:10:40 -122.979773 0.5147 BFGS: 29 09:10:40 -123.021386 0.3496 BFGS: 30 09:10:40 -123.045064 0.2412 BFGS: 31 09:10:40 -123.053915 0.3383 BFGS: 32 09:10:41 -123.057440 0.3547 BFGS: 33 09:10:41 -123.071335 0.3624 BFGS: 34 09:10:41 -123.082029 0.3074 BFGS: 35 09:10:41 -123.089563 0.2126 BFGS: 36 09:10:41 -123.093656 0.1591 BFGS: 37 09:10:41 -123.098913 0.1394 BFGS: 38 09:10:41 -123.105899 0.1304 BFGS: 39 09:10:41 -123.112449 0.0958 BFGS: 40 09:10:41 -123.115446 0.0522 BFGS: 41 09:10:41 -123.116250 0.0436 BFGS: 42 09:10:41 -123.116677 0.0367 BFGS: 43 09:10:41 -123.117193 0.0277 BFGS: 44 09:10:41 -123.117542 0.0166 BFGS: 45 09:10:41 -123.117667 0.0126 BFGS: 46 09:10:41 -123.117696 0.0071 BFGS: 47 09:10:41 -123.117709 0.0055 BFGS: 48 09:10:41 -123.117720 0.0051 BFGS: 49 09:10:41 -123.117726 0.0037 BFGS: 50 09:10:41 -123.117730 0.0024 BFGS: 51 09:10:41 -123.117731 0.0019 BFGS: 52 09:10:41 -123.117732 0.0014 BFGS: 53 09:10:41 -123.117732 0.0014 BFGS: 54 09:10:41 -123.117732 0.0016 BFGS: 55 09:10:41 -123.117732 0.0017 BFGS: 56 09:10:41 -123.117733 0.0016 BFGS: 57 09:10:41 -123.117733 0.0013 BFGS: 58 09:10:41 -123.117734 0.0015 BFGS: 59 09:10:41 -123.117734 0.0015 BFGS: 60 09:10:41 -123.117734 0.0011 BFGS: 61 09:10:41 -123.117735 0.0006 BFGS: 62 09:10:41 -123.117735 0.0004 BFGS: 63 09:10:41 -123.117735 0.0003 BFGS: 64 09:10:41 -123.117735 0.0002 BFGS: 65 09:10:41 -123.117735 0.0001 BFGS: 66 09:10:41 -123.117735 0.0000 BFGS: 67 09:10:41 -123.117735 0.0000 BFGS: 68 09:10:41 -123.117735 0.0000 BFGS: 69 09:10:41 -123.117735 0.0000 BFGS: 70 09:10:41 -123.117735 0.0000 BFGS: 71 09:10:41 -123.117735 0.0000 BFGS: 72 09:10:41 -123.117735 0.0000 BFGS: 73 09:10:41 -123.117735 0.0000 BFGS: 74 09:10:41 -123.117735 0.0000 BFGS: 75 09:10:41 -123.117735 0.0000 BFGS: 76 09:10:41 -123.117735 0.0000 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