element(s): ['C', 'Mn'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.1364', '0.38645291', '0.43065832', '82.0997', '0.57007131', '0.60406666', '0.20169591', '0.91946535', '0.60110275', '0.43058485', '0.60171177', '0.70725584', '0.92922851', '0.67884298'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0.89593334 0.70169591 0.08053465] [0. 0.42992869 0.25 ] [0.89889725 0.93058485 0.39828823] [0.79274416 0.42922851 0.32115702]] spacegroup = 15 cell = [[13.1364, 0, 0], [0, 5.0766, 0], [0.77759437071438, 0, 5.6036051149803]] ========================================= Step Time Energy fmax BFGS: 0 18:13:22 -94.383235 3.353165 BFGS: 1 18:13:23 -96.424156 2.971627 BFGS: 2 18:13:23 -97.478378 2.822210 BFGS: 3 18:13:23 -98.221822 2.758986 BFGS: 4 18:13:23 -98.817831 2.741437 BFGS: 5 18:13:23 -99.336286 2.728181 BFGS: 6 18:13:23 -99.817301 2.724628 BFGS: 7 18:13:23 -100.280657 2.732114 BFGS: 8 18:13:23 -100.737879 2.750814 BFGS: 9 18:13:23 -101.196539 2.831751 BFGS: 10 18:13:23 -101.644146 2.909115 BFGS: 11 18:13:23 -102.062179 2.966309 BFGS: 12 18:13:23 -102.460100 3.008528 BFGS: 13 18:13:23 -102.843902 3.039084 BFGS: 14 18:13:23 -103.217654 3.060243 BFGS: 15 18:13:23 -103.584234 3.073711 BFGS: 16 18:13:23 -103.945699 3.080778 BFGS: 17 18:13:23 -104.303523 3.082390 BFGS: 18 18:13:23 -104.658752 3.079234 BFGS: 19 18:13:23 -105.012123 3.071807 BFGS: 20 18:13:23 -105.364142 3.060474 BFGS: 21 18:13:23 -105.715144 3.045515 BFGS: 22 18:13:23 -106.065333 3.027157 BFGS: 23 18:13:23 -106.414814 3.005607 BFGS: 24 18:13:23 -106.763615 2.981055 BFGS: 25 18:13:24 -107.111721 2.953680 BFGS: 26 18:13:24 -107.459082 2.923544 BFGS: 27 18:13:24 -107.805524 2.890348 BFGS: 28 18:13:24 -108.150797 2.854199 BFGS: 29 18:13:24 -108.494695 2.815309 BFGS: 30 18:13:24 -108.837091 2.773973 BFGS: 31 18:13:24 -109.177954 2.730547 BFGS: 32 18:13:24 -109.517229 2.682211 BFGS: 33 18:13:24 -109.854112 2.630659 BFGS: 34 18:13:24 -110.189371 2.579277 BFGS: 35 18:13:24 -110.524156 2.529388 BFGS: 36 18:13:24 -110.859035 2.482727 BFGS: 37 18:13:24 -111.194013 2.441639 BFGS: 38 18:13:24 -111.529224 2.397375 BFGS: 39 18:13:24 -111.864249 2.351849 BFGS: 40 18:13:25 -112.196552 2.306904 BFGS: 41 18:13:25 -112.521476 2.263456 BFGS: 42 18:13:25 -112.838585 2.221677 BFGS: 43 18:13:25 -113.147395 2.181655 BFGS: 44 18:13:25 -113.447423 2.143429 BFGS: 45 18:13:25 -113.738226 2.106997 BFGS: 46 18:13:25 -114.019430 2.072315 BFGS: 47 18:13:25 -114.290761 2.039319 BFGS: 48 18:13:25 -114.551994 2.006969 BFGS: 49 18:13:25 -114.802998 1.975721 BFGS: 50 18:13:25 -115.043762 1.945402 BFGS: 51 18:13:26 -115.274337 1.915621 BFGS: 52 18:13:26 -115.494798 1.885906 BFGS: 53 18:13:26 -115.705210 1.855739 BFGS: 54 18:13:26 -115.905618 1.824543 BFGS: 55 18:13:26 -116.096039 1.791706 BFGS: 56 18:13:26 -116.276470 1.756622 BFGS: 57 18:13:26 -116.446910 1.718738 BFGS: 58 18:13:26 -116.607402 1.677609 BFGS: 59 18:13:26 -116.758073 1.632940 BFGS: 60 18:13:26 -116.899174 1.584606 BFGS: 61 18:13:26 -117.031107 1.532656 BFGS: 62 18:13:26 -117.154435 1.477300 BFGS: 63 18:13:26 -117.269864 1.418882 BFGS: 64 18:13:26 -117.378217 1.357851 BFGS: 65 18:13:26 -117.480192 1.322274 BFGS: 66 18:13:26 -117.574975 1.362199 BFGS: 67 18:13:26 -117.664188 1.395060 BFGS: 68 18:13:26 -117.749504 1.422267 BFGS: 69 18:13:26 -117.831549 1.442797 BFGS: 70 18:13:26 -117.910705 1.455136 BFGS: 71 18:13:26 -117.987295 1.457841 BFGS: 72 18:13:26 -118.061673 1.449699 BFGS: 73 18:13:27 -118.134228 1.429638 BFGS: 74 18:13:27 -118.205351 1.396459 BFGS: 75 18:13:27 -118.275388 1.348517 BFGS: 76 18:13:27 -118.344592 1.283163 BFGS: 77 18:13:27 -118.413229 1.196558 BFGS: 78 18:13:27 -118.471190 1.102001 BFGS: 79 18:13:27 -118.520610 1.002864 BFGS: 80 18:13:27 -118.564016 0.900713 BFGS: 81 18:13:27 -118.603078 0.796865 BFGS: 82 18:13:27 -118.638802 0.692458 BFGS: 83 18:13:27 -118.671720 0.588479 BFGS: 84 18:13:27 -118.702051 0.576845 BFGS: 85 18:13:27 -118.729830 0.581109 BFGS: 86 18:13:27 -118.755017 0.574967 BFGS: 87 18:13:27 -118.777584 0.558130 BFGS: 88 18:13:27 -118.797592 0.529840 BFGS: 89 18:13:27 -118.815286 0.488373 BFGS: 90 18:13:27 -118.831236 0.429747 BFGS: 91 18:13:27 -118.846677 0.343183 BFGS: 92 18:13:27 -118.858595 0.263901 BFGS: 93 18:13:27 -118.870168 0.174209 BFGS: 94 18:13:27 -118.875369 0.122174 BFGS: 95 18:13:28 -118.877748 0.094872 BFGS: 96 18:13:28 -118.879257 0.077229 BFGS: 97 18:13:28 -118.880389 0.075001 BFGS: 98 18:13:28 -118.881028 0.071532 BFGS: 99 18:13:28 -118.881366 0.056364 BFGS: 100 18:13:28 -118.881627 0.038077 BFGS: 101 18:13:28 -118.881853 0.022441 BFGS: 102 18:13:28 -118.882019 0.018732 BFGS: 103 18:13:28 -118.882139 0.012252 BFGS: 104 18:13:28 -118.882227 0.011273 BFGS: 105 18:13:28 -118.882282 0.013068 BFGS: 106 18:13:28 -118.882311 0.013055 BFGS: 107 18:13:28 -118.882332 0.012534 BFGS: 108 18:13:28 -118.882358 0.012137 BFGS: 109 18:13:28 -118.882393 0.012670 BFGS: 110 18:13:28 -118.882433 0.014265 BFGS: 111 18:13:28 -118.882480 0.015060 BFGS: 112 18:13:28 -118.882541 0.014417 BFGS: 113 18:13:28 -118.882630 0.013806 BFGS: 114 18:13:28 -118.882757 0.016746 BFGS: 115 18:13:28 -118.882910 0.018847 BFGS: 116 18:13:28 -118.883049 0.014660 BFGS: 117 18:13:28 -118.883130 0.007203 BFGS: 118 18:13:28 -118.883158 0.002653 BFGS: 119 18:13:28 -118.883164 0.001231 BFGS: 120 18:13:29 -118.883165 0.000789 BFGS: 121 18:13:29 -118.883165 0.000496 BFGS: 122 18:13:29 -118.883165 0.000334 BFGS: 123 18:13:29 -118.883165 0.000298 BFGS: 124 18:13:29 -118.883165 0.000180 BFGS: 125 18:13:29 -118.883165 0.000066 BFGS: 126 18:13:29 -118.883165 0.000021 BFGS: 127 18:13:29 -118.883165 0.000007 BFGS: 128 18:13:29 -118.883165 0.000003 BFGS: 129 18:13:29 -118.883165 0.000001 BFGS: 130 18:13:29 -118.883165 0.000000 BFGS: 131 18:13:29 -118.883165 0.000000 BFGS: 132 18:13:29 -118.883165 0.000000 BFGS: 133 18:13:29 -118.883165 0.000000 Minimization converged after 133 steps. Maximum force component: 6.2821342789246e-09 eV/Angstrom Maximum stress component: 3.7757741171993565e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[8.84273171e-01 7.03072103e-01 9.37408205e-02] [1.15726829e-01 7.03072103e-01 4.06259180e-01] [3.84273171e-01 2.03072103e-01 9.37408205e-02] [6.15726829e-01 2.03072103e-01 4.06259180e-01] [1.15726829e-01 2.96927897e-01 9.06259180e-01] [8.84273171e-01 2.96927897e-01 5.93740820e-01] [6.15726829e-01 7.96927897e-01 9.06259180e-01] [3.84273171e-01 7.96927897e-01 5.93740820e-01] [1.01457088e-16 3.84460998e-01 2.50000000e-01] [5.00000000e-01 8.84460998e-01 2.50000000e-01] [1.01443436e-16 6.15539002e-01 7.50000000e-01] [5.00000000e-01 1.15539002e-01 7.50000000e-01] [9.15576605e-01 8.73956830e-01 4.72958599e-01] [8.44233954e-02 8.73956830e-01 2.70414014e-02] [4.15576605e-01 3.73956830e-01 4.72958599e-01] [5.84423395e-01 3.73956830e-01 2.70414014e-02] [8.44233954e-02 1.26043170e-01 5.27041401e-01] [9.15576605e-01 1.26043170e-01 9.72958599e-01] [5.84423395e-01 6.26043170e-01 5.27041401e-01] [4.15576605e-01 6.26043170e-01 9.72958599e-01] [7.65940270e-01 4.73121369e-01 3.52756080e-01] [2.34059730e-01 4.73121369e-01 1.47243920e-01] [2.65940270e-01 9.73121369e-01 3.52756080e-01] [7.34059730e-01 9.73121369e-01 1.47243920e-01] [2.34059730e-01 5.26878631e-01 6.47243920e-01] [7.65940270e-01 5.26878631e-01 8.52756080e-01] [7.34059730e-01 2.68786314e-02 6.47243920e-01] [2.65940270e-01 2.68786314e-02 8.52756080e-01]] cellpar = Cell([[11.487351692322504, 1.777618382238781e-18, -0.07367392923204717], [6.786772429059744e-19, 4.808946373462123, -1.3055579781889305e-18], [0.6440681767447033, -1.3467826164593666e-18, 4.991091056736192]]) forces = [[ 1.43786691e-09 -6.28213428e-09 4.35962154e-09] [-1.43786691e-09 -6.28213428e-09 -4.35962154e-09] [ 1.43786691e-09 -6.28213428e-09 4.35962154e-09] [-1.43786691e-09 -6.28213428e-09 -4.35962154e-09] [-1.43786691e-09 6.28213428e-09 -4.35962154e-09] [ 1.43786691e-09 6.28213428e-09 4.35962154e-09] [-1.43786691e-09 6.28213428e-09 -4.35962154e-09] [ 1.43786691e-09 6.28213428e-09 4.35962154e-09] [ 4.85732945e-28 3.49879910e-09 -9.41939654e-28] [ 4.86241026e-28 3.49879910e-09 -9.38002377e-28] [-4.89247746e-28 -3.49879910e-09 9.49843266e-28] [-4.84208705e-28 -3.49879910e-09 9.53751484e-28] [-3.95083698e-09 -5.29680122e-09 -3.13286891e-09] [ 3.95083698e-09 -5.29680122e-09 3.13286891e-09] [-3.95083698e-09 -5.29680122e-09 -3.13286891e-09] [ 3.95083698e-09 -5.29680122e-09 3.13286891e-09] [ 3.95083698e-09 5.29680122e-09 3.13286891e-09] [-3.95083698e-09 5.29680122e-09 -3.13286891e-09] [ 3.95083698e-09 5.29680122e-09 3.13286891e-09] [-3.95083698e-09 5.29680122e-09 -3.13286891e-09] [-5.63848821e-10 -3.92168652e-09 5.15969613e-10] [ 5.63848821e-10 -3.92168652e-09 -5.15969613e-10] [-5.63848821e-10 -3.92168652e-09 5.15969613e-10] [ 5.63848821e-10 -3.92168652e-09 -5.15969613e-10] [ 5.63848821e-10 3.92168652e-09 -5.15969613e-10] [-5.63848821e-10 3.92168652e-09 5.15969613e-10] [ 5.63848821e-10 3.92168652e-09 -5.15969613e-10] [-5.63848821e-10 3.92168652e-09 5.15969613e-10]] stress = [-3.77577412e-10 -1.74591206e-10 2.16326501e-10 -3.51707312e-29 2.49938997e-10 4.87744309e-29] energy per atom = -4.2458273229750345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0