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 15:44:50 -94.383235 3.3532 BFGS: 1 15:44:50 -96.424156 2.9716 BFGS: 2 15:44:50 -97.478378 2.8222 BFGS: 3 15:44:50 -98.221822 2.7590 BFGS: 4 15:44:50 -98.817831 2.7414 BFGS: 5 15:44:50 -99.336286 2.7282 BFGS: 6 15:44:50 -99.817301 2.7246 BFGS: 7 15:44:50 -100.280657 2.7321 BFGS: 8 15:44:50 -100.737879 2.7508 BFGS: 9 15:44:50 -101.196539 2.8318 BFGS: 10 15:44:50 -101.644146 2.9091 BFGS: 11 15:44:50 -102.062179 2.9663 BFGS: 12 15:44:50 -102.460100 3.0085 BFGS: 13 15:44:50 -102.843902 3.0391 BFGS: 14 15:44:50 -103.217654 3.0602 BFGS: 15 15:44:50 -103.584234 3.0737 BFGS: 16 15:44:50 -103.945699 3.0808 BFGS: 17 15:44:50 -104.303523 3.0824 BFGS: 18 15:44:50 -104.658752 3.0792 BFGS: 19 15:44:50 -105.012123 3.0718 BFGS: 20 15:44:50 -105.364142 3.0605 BFGS: 21 15:44:50 -105.715144 3.0455 BFGS: 22 15:44:50 -106.065333 3.0272 BFGS: 23 15:44:50 -106.414814 3.0056 BFGS: 24 15:44:50 -106.763615 2.9811 BFGS: 25 15:44:50 -107.111721 2.9537 BFGS: 26 15:44:50 -107.459082 2.9235 BFGS: 27 15:44:50 -107.805524 2.8903 BFGS: 28 15:44:50 -108.150797 2.8542 BFGS: 29 15:44:50 -108.494695 2.8153 BFGS: 30 15:44:50 -108.837091 2.7740 BFGS: 31 15:44:50 -109.177954 2.7305 BFGS: 32 15:44:50 -109.517229 2.6822 BFGS: 33 15:44:50 -109.854112 2.6307 BFGS: 34 15:44:50 -110.189371 2.5793 BFGS: 35 15:44:50 -110.524156 2.5294 BFGS: 36 15:44:50 -110.859035 2.4827 BFGS: 37 15:44:50 -111.194013 2.4416 BFGS: 38 15:44:50 -111.529224 2.3974 BFGS: 39 15:44:50 -111.864249 2.3518 BFGS: 40 15:44:50 -112.196552 2.3069 BFGS: 41 15:44:50 -112.521476 2.2635 BFGS: 42 15:44:50 -112.838585 2.2217 BFGS: 43 15:44:50 -113.147395 2.1817 BFGS: 44 15:44:50 -113.447423 2.1434 BFGS: 45 15:44:50 -113.738226 2.1070 BFGS: 46 15:44:50 -114.019430 2.0723 BFGS: 47 15:44:50 -114.290761 2.0393 BFGS: 48 15:44:50 -114.551994 2.0070 BFGS: 49 15:44:50 -114.802998 1.9757 BFGS: 50 15:44:50 -115.043762 1.9454 BFGS: 51 15:44:50 -115.274337 1.9156 BFGS: 52 15:44:50 -115.494798 1.8859 BFGS: 53 15:44:50 -115.705210 1.8557 BFGS: 54 15:44:50 -115.905618 1.8245 BFGS: 55 15:44:50 -116.096039 1.7917 BFGS: 56 15:44:50 -116.276470 1.7566 BFGS: 57 15:44:50 -116.446910 1.7187 BFGS: 58 15:44:50 -116.607402 1.6776 BFGS: 59 15:44:50 -116.758073 1.6329 BFGS: 60 15:44:50 -116.899174 1.5846 BFGS: 61 15:44:50 -117.031107 1.5327 BFGS: 62 15:44:50 -117.154435 1.4773 BFGS: 63 15:44:50 -117.269864 1.4189 BFGS: 64 15:44:50 -117.378217 1.3579 BFGS: 65 15:44:50 -117.480192 1.3223 BFGS: 66 15:44:50 -117.574975 1.3622 BFGS: 67 15:44:50 -117.664188 1.3951 BFGS: 68 15:44:50 -117.749504 1.4223 BFGS: 69 15:44:50 -117.831549 1.4428 BFGS: 70 15:44:50 -117.910705 1.4551 BFGS: 71 15:44:50 -117.987295 1.4578 BFGS: 72 15:44:50 -118.061673 1.4497 BFGS: 73 15:44:50 -118.134228 1.4296 BFGS: 74 15:44:50 -118.205351 1.3965 BFGS: 75 15:44:50 -118.275388 1.3485 BFGS: 76 15:44:50 -118.344592 1.2832 BFGS: 77 15:44:50 -118.413229 1.1966 BFGS: 78 15:44:50 -118.471190 1.1020 BFGS: 79 15:44:50 -118.520610 1.0029 BFGS: 80 15:44:50 -118.564016 0.9007 BFGS: 81 15:44:50 -118.603078 0.7969 BFGS: 82 15:44:50 -118.638802 0.6925 BFGS: 83 15:44:50 -118.671720 0.5885 BFGS: 84 15:44:50 -118.702051 0.5768 BFGS: 85 15:44:50 -118.729830 0.5811 BFGS: 86 15:44:50 -118.755017 0.5750 BFGS: 87 15:44:50 -118.777584 0.5581 BFGS: 88 15:44:50 -118.797592 0.5298 BFGS: 89 15:44:50 -118.815286 0.4884 BFGS: 90 15:44:50 -118.831236 0.4297 BFGS: 91 15:44:50 -118.846677 0.3432 BFGS: 92 15:44:50 -118.858595 0.2639 BFGS: 93 15:44:50 -118.870168 0.1742 BFGS: 94 15:44:50 -118.875369 0.1222 BFGS: 95 15:44:50 -118.877748 0.0949 BFGS: 96 15:44:50 -118.879257 0.0772 BFGS: 97 15:44:50 -118.880389 0.0750 BFGS: 98 15:44:50 -118.881028 0.0715 BFGS: 99 15:44:50 -118.881366 0.0564 BFGS: 100 15:44:50 -118.881627 0.0381 BFGS: 101 15:44:50 -118.881853 0.0224 BFGS: 102 15:44:50 -118.882019 0.0187 BFGS: 103 15:44:50 -118.882139 0.0123 BFGS: 104 15:44:50 -118.882227 0.0113 BFGS: 105 15:44:50 -118.882282 0.0131 BFGS: 106 15:44:50 -118.882311 0.0131 BFGS: 107 15:44:50 -118.882332 0.0125 BFGS: 108 15:44:50 -118.882358 0.0121 BFGS: 109 15:44:50 -118.882393 0.0127 BFGS: 110 15:44:50 -118.882433 0.0143 BFGS: 111 15:44:50 -118.882480 0.0151 BFGS: 112 15:44:50 -118.882541 0.0144 BFGS: 113 15:44:50 -118.882630 0.0138 BFGS: 114 15:44:50 -118.882757 0.0167 BFGS: 115 15:44:50 -118.882910 0.0188 BFGS: 116 15:44:50 -118.883049 0.0147 BFGS: 117 15:44:50 -118.883130 0.0072 BFGS: 118 15:44:50 -118.883158 0.0027 BFGS: 119 15:44:50 -118.883164 0.0012 BFGS: 120 15:44:50 -118.883165 0.0008 BFGS: 121 15:44:50 -118.883165 0.0005 BFGS: 122 15:44:50 -118.883165 0.0003 BFGS: 123 15:44:50 -118.883165 0.0003 BFGS: 124 15:44:50 -118.883165 0.0002 BFGS: 125 15:44:50 -118.883165 0.0001 BFGS: 126 15:44:50 -118.883165 0.0000 BFGS: 127 15:44:50 -118.883165 0.0000 BFGS: 128 15:44:50 -118.883165 0.0000 BFGS: 129 15:44:50 -118.883165 0.0000 BFGS: 130 15:44:50 -118.883165 0.0000 BFGS: 131 15:44:50 -118.883165 0.0000 BFGS: 132 15:44:50 -118.883165 0.0000 BFGS: 133 15:44:50 -118.883165 0.0000 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