element(s): ['Cr'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 20:41:03 -76.731125 3.233406 BFGS: 1 20:41:03 -77.222182 3.228984 BFGS: 2 20:41:03 -77.757140 3.223820 BFGS: 3 20:41:03 -78.296008 3.218215 BFGS: 4 20:41:04 -78.839294 3.214386 BFGS: 5 20:41:04 -79.386703 3.212168 BFGS: 6 20:41:04 -79.938705 3.209267 BFGS: 7 20:41:04 -80.495986 3.205637 BFGS: 8 20:41:04 -81.059354 3.201260 BFGS: 9 20:41:05 -81.629762 3.196133 BFGS: 10 20:41:05 -82.208338 3.190228 BFGS: 11 20:41:05 -82.796472 3.183489 BFGS: 12 20:41:05 -83.395921 3.175833 BFGS: 13 20:41:05 -84.008953 3.167133 BFGS: 14 20:41:05 -84.638674 3.157201 BFGS: 15 20:41:06 -85.289909 3.145696 BFGS: 16 20:41:06 -85.972035 3.131894 BFGS: 17 20:41:06 -86.715431 3.113577 BFGS: 18 20:41:06 -87.421828 3.094659 BFGS: 19 20:41:06 -88.095974 3.074378 BFGS: 20 20:41:07 -88.736356 3.052564 BFGS: 21 20:41:07 -89.348537 3.028658 BFGS: 22 20:41:07 -89.931968 3.002024 BFGS: 23 20:41:07 -90.483264 2.972183 BFGS: 24 20:41:07 -90.997434 2.939099 BFGS: 25 20:41:07 -91.470393 2.903496 BFGS: 26 20:41:07 -91.901691 2.866605 BFGS: 27 20:41:08 -92.294894 2.829399 BFGS: 28 20:41:08 -92.655304 2.792314 BFGS: 29 20:41:08 -92.988012 2.755440 BFGS: 30 20:41:08 -93.297425 2.718613 BFGS: 31 20:41:08 -93.587464 2.682050 BFGS: 32 20:41:09 -93.861429 2.645928 BFGS: 33 20:41:09 -94.122140 2.610385 BFGS: 34 20:41:09 -94.372005 2.575523 BFGS: 35 20:41:09 -94.613069 2.541411 BFGS: 36 20:41:09 -94.847043 2.508083 BFGS: 37 20:41:10 -95.075343 2.475535 BFGS: 38 20:41:10 -95.299130 2.443720 BFGS: 39 20:41:10 -95.519371 2.412617 BFGS: 40 20:41:10 -95.736850 2.382191 BFGS: 41 20:41:10 -95.952206 2.352391 BFGS: 42 20:41:11 -96.165970 2.323159 BFGS: 43 20:41:11 -96.378594 2.294430 BFGS: 44 20:41:11 -96.590474 2.266139 BFGS: 45 20:41:11 -96.801963 2.238224 BFGS: 46 20:41:11 -97.013387 2.210626 BFGS: 47 20:41:11 -97.225049 2.183290 BFGS: 48 20:41:12 -97.437233 2.156168 BFGS: 49 20:41:12 -97.650213 2.129215 BFGS: 50 20:41:12 -97.864252 2.102390 BFGS: 51 20:41:12 -98.079589 2.075658 BFGS: 52 20:41:12 -98.296448 2.048982 BFGS: 53 20:41:12 -98.515027 2.022326 BFGS: 54 20:41:12 -98.735503 1.995655 BFGS: 55 20:41:13 -98.958026 1.968934 BFGS: 56 20:41:13 -99.182719 1.942126 BFGS: 57 20:41:13 -99.409676 1.915192 BFGS: 58 20:41:13 -99.638966 1.888092 BFGS: 59 20:41:13 -99.870629 1.860784 BFGS: 60 20:41:14 -100.104679 1.833230 BFGS: 61 20:41:14 -100.341105 1.805406 BFGS: 62 20:41:14 -100.579862 1.777274 BFGS: 63 20:41:14 -100.820884 1.748797 BFGS: 64 20:41:14 -101.064088 1.719938 BFGS: 65 20:41:15 -101.309377 1.690632 BFGS: 66 20:41:15 -101.556636 1.660833 BFGS: 67 20:41:15 -101.805744 1.630502 BFGS: 68 20:41:15 -102.056569 1.599598 BFGS: 69 20:41:15 -102.308980 1.568080 BFGS: 70 20:41:15 -102.562837 1.535876 BFGS: 71 20:41:16 -102.818004 1.502885 BFGS: 72 20:41:16 -103.074354 1.469050 BFGS: 73 20:41:16 -103.331758 1.434312 BFGS: 74 20:41:16 -103.590084 1.398608 BFGS: 75 20:41:16 -103.849194 1.361870 BFGS: 76 20:41:17 -104.108945 1.324028 BFGS: 77 20:41:17 -104.369189 1.285026 BFGS: 78 20:41:17 -104.629768 1.244810 BFGS: 79 20:41:17 -104.890520 1.203327 BFGS: 80 20:41:17 -105.151269 1.160523 BFGS: 81 20:41:18 -105.411832 1.124602 BFGS: 82 20:41:18 -105.672013 1.105139 BFGS: 83 20:41:18 -105.931607 1.084445 BFGS: 84 20:41:18 -106.190393 1.062434 BFGS: 85 20:41:18 -106.448146 1.039041 BFGS: 86 20:41:18 -106.700987 1.014579 BFGS: 87 20:41:18 -106.948561 0.989087 BFGS: 88 20:41:19 -107.190938 0.965073 BFGS: 89 20:41:19 -107.428187 0.960395 BFGS: 90 20:41:19 -107.660380 0.955536 BFGS: 91 20:41:19 -107.887591 0.950518 BFGS: 92 20:41:19 -108.109892 0.945308 BFGS: 93 20:41:19 -108.327341 0.939756 BFGS: 94 20:41:20 -108.539960 0.933666 BFGS: 95 20:41:20 -108.747719 0.926689 BFGS: 96 20:41:20 -108.950511 0.918354 BFGS: 97 20:41:20 -109.148131 0.908110 BFGS: 98 20:41:20 -109.340253 0.895399 BFGS: 99 20:41:21 -109.526431 0.879834 BFGS: 100 20:41:21 -109.706115 0.861094 BFGS: 101 20:41:21 -109.878687 0.838862 BFGS: 102 20:41:21 -110.043464 0.812826 BFGS: 103 20:41:21 -110.199704 0.782669 BFGS: 104 20:41:21 -110.346623 0.748049 BFGS: 105 20:41:21 -110.483421 0.708561 BFGS: 106 20:41:22 -110.609335 0.663794 BFGS: 107 20:41:22 -110.723706 0.613362 BFGS: 108 20:41:22 -110.826068 0.566793 BFGS: 109 20:41:22 -110.916226 0.644590 BFGS: 110 20:41:22 -110.994345 0.717612 BFGS: 111 20:41:22 -111.061050 0.782031 BFGS: 112 20:41:23 -111.117841 0.830839 BFGS: 113 20:41:23 -111.168781 0.844415 BFGS: 114 20:41:23 -111.209526 0.783175 BFGS: 115 20:41:23 -111.259053 0.675999 BFGS: 116 20:41:23 -111.300781 0.567439 BFGS: 117 20:41:24 -111.334866 0.461150 BFGS: 118 20:41:24 -111.361596 0.359023 BFGS: 119 20:41:24 -111.382188 0.262008 BFGS: 120 20:41:24 -111.398076 0.250547 BFGS: 121 20:41:24 -111.410540 0.290156 BFGS: 122 20:41:24 -111.420889 0.320392 BFGS: 123 20:41:25 -111.431058 0.337109 BFGS: 124 20:41:25 -111.444092 0.330854 BFGS: 125 20:41:25 -111.462124 0.282631 BFGS: 126 20:41:25 -111.479137 0.198891 BFGS: 127 20:41:25 -111.491599 0.175853 BFGS: 128 20:41:25 -111.497798 0.156992 BFGS: 129 20:41:26 -111.503805 0.112349 BFGS: 130 20:41:26 -111.509607 0.083839 BFGS: 131 20:41:26 -111.515329 0.101032 BFGS: 132 20:41:26 -111.518823 0.099868 BFGS: 133 20:41:26 -111.521127 0.087649 BFGS: 134 20:41:26 -111.523257 0.070394 BFGS: 135 20:41:27 -111.524891 0.066018 BFGS: 136 20:41:27 -111.525571 0.049801 BFGS: 137 20:41:27 -111.525831 0.040019 BFGS: 138 20:41:27 -111.526042 0.037316 BFGS: 139 20:41:27 -111.526300 0.032707 BFGS: 140 20:41:28 -111.526615 0.026304 BFGS: 141 20:41:28 -111.526829 0.024399 BFGS: 142 20:41:28 -111.526915 0.030176 BFGS: 143 20:41:28 -111.526961 0.033364 BFGS: 144 20:41:28 -111.527034 0.035865 BFGS: 145 20:41:28 -111.527166 0.035880 BFGS: 146 20:41:29 -111.527366 0.029795 BFGS: 147 20:41:29 -111.527533 0.032088 BFGS: 148 20:41:29 -111.527601 0.033802 BFGS: 149 20:41:29 -111.527622 0.033590 BFGS: 150 20:41:29 -111.527634 0.033053 BFGS: 151 20:41:30 -111.527643 0.032535 BFGS: 152 20:41:30 -111.527654 0.031958 BFGS: 153 20:41:30 -111.527660 0.031674 BFGS: 154 20:41:30 -111.527664 0.031660 BFGS: 155 20:41:30 -111.527666 0.031732 BFGS: 156 20:41:31 -111.527666 0.031819 BFGS: 157 20:41:31 -111.527667 0.031862 BFGS: 158 20:41:31 -111.527667 0.031923 BFGS: 159 20:41:31 -111.527667 0.031936 BFGS: 160 20:41:31 -111.527667 0.031992 BFGS: 161 20:41:32 -111.527669 0.032027 BFGS: 162 20:41:32 -111.527673 0.032000 BFGS: 163 20:41:32 -111.527682 0.031732 BFGS: 164 20:41:32 -111.527705 0.030716 BFGS: 165 20:41:32 -111.527761 0.027813 BFGS: 166 20:41:32 -111.527871 0.021094 BFGS: 167 20:41:33 -111.528026 0.011066 BFGS: 168 20:41:33 -111.528139 0.004312 BFGS: 169 20:41:33 -111.528171 0.001475 BFGS: 170 20:41:33 -111.528174 0.000386 BFGS: 171 20:41:33 -111.528174 0.000032 BFGS: 172 20:41:34 -111.528174 0.000001 BFGS: 173 20:41:34 -111.528174 0.000000 BFGS: 174 20:41:34 -111.528174 0.000000 BFGS: 175 20:41:34 -111.528174 0.000000 Minimization converged after 175 steps. Maximum force component: 5.410405532824744e-09 eV/Angstrom Maximum stress component: 3.216536641361676e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[4.03540613e-01 4.03540613e-01 4.50944998e-34] [5.96459387e-01 5.96459387e-01 1.80377999e-33] [9.64593870e-02 9.03540613e-01 5.00000000e-01] [9.03540613e-01 9.64593870e-02 5.00000000e-01] [4.71764418e-01 1.33138934e-01 1.14786000e-32] [5.28235582e-01 8.66861066e-01 0.00000000e+00] [3.66861066e-01 9.71764418e-01 5.00000000e-01] [6.33138934e-01 2.82355823e-02 5.00000000e-01] [2.82355823e-02 6.33138934e-01 5.00000000e-01] [9.71764418e-01 3.66861066e-01 5.00000000e-01] [1.33138934e-01 4.71764418e-01 9.83879996e-33] [8.66861066e-01 5.28235582e-01 0.00000000e+00] [7.49346511e-01 5.94834071e-02 4.16099248e-33] [2.50653489e-01 9.40516593e-01 0.00000000e+00] [4.40516593e-01 2.49346511e-01 5.00000000e-01] [5.59483407e-01 7.50653489e-01 5.00000000e-01] [7.50653489e-01 5.59483407e-01 5.00000000e-01] [2.49346511e-01 4.40516593e-01 5.00000000e-01] [5.94834071e-02 7.49346511e-01 1.33643699e-32] [9.40516593e-01 2.50653489e-01 4.75541998e-33] [1.84771450e-01 1.84771450e-01 2.51617214e-01] [8.15228550e-01 8.15228550e-01 2.51617214e-01] [3.15228550e-01 6.84771450e-01 7.51617214e-01] [6.84771450e-01 3.15228550e-01 7.51617214e-01] [3.15228550e-01 6.84771450e-01 2.48382786e-01] [6.84771450e-01 3.15228550e-01 2.48382786e-01] [1.84771450e-01 1.84771450e-01 7.48382786e-01] [8.15228550e-01 8.15228550e-01 7.48382786e-01]] cellpar = Cell([[8.724449606087129, -9.797113581340082e-36, -3.992597251757084e-31], [-2.1437308680326387e-35, 8.724449606087088, 3.930704980352209e-18], [-8.106311500723669e-32, 1.0847630834589583e-18, 4.697963048916213]]) forces = [[ 5.41040553e-09 5.41040553e-09 2.43756986e-27] [-5.41040553e-09 -5.41040553e-09 -2.43756986e-27] [-5.41040553e-09 5.41040553e-09 2.43759881e-27] [ 5.41040553e-09 -5.41040553e-09 -2.43759881e-27] [ 1.16775848e-09 6.83994803e-10 3.08195302e-28] [-1.16775848e-09 -6.83994803e-10 -3.08166349e-28] [-6.83994803e-10 1.16775848e-09 5.26120762e-28] [ 6.83994803e-10 -1.16775848e-09 -5.26120762e-28] [-1.16775848e-09 6.83994803e-10 3.08166349e-28] [ 1.16775848e-09 -6.83994803e-10 -3.08195302e-28] [ 6.83994803e-10 1.16775848e-09 5.26120762e-28] [-6.83994803e-10 -1.16775848e-09 -5.26149716e-28] [-3.00939554e-10 -1.40503871e-09 -6.32966856e-28] [ 3.00939554e-10 1.40503871e-09 6.33053717e-28] [ 1.40503871e-09 -3.00939554e-10 -1.35585012e-28] [-1.40503871e-09 3.00939554e-10 1.35527105e-28] [ 3.00939554e-10 -1.40503871e-09 -6.33024763e-28] [-3.00939554e-10 1.40503871e-09 6.32908950e-28] [-1.40503871e-09 -3.00939554e-10 -1.35585012e-28] [ 1.40503871e-09 3.00939554e-10 1.35585012e-28] [-2.56677753e-09 -2.56677753e-09 -2.04606342e-09] [ 2.56677753e-09 2.56677753e-09 -2.04606342e-09] [ 2.56677753e-09 -2.56677753e-09 -2.04606342e-09] [-2.56677753e-09 2.56677753e-09 -2.04606342e-09] [ 2.56677753e-09 -2.56677753e-09 2.04606342e-09] [-2.56677753e-09 2.56677753e-09 2.04606342e-09] [-2.56677753e-09 -2.56677753e-09 2.04606342e-09] [ 2.56677753e-09 2.56677753e-09 2.04606342e-09]] stress = [ 3.05949149e-10 3.05949149e-10 3.21653664e-10 -2.91122741e-26 -1.50363636e-34 1.64068348e-61] energy per atom = -3.9831490668140153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0