element(s): ['Mn'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2351'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.2351, 0, 0], [0, 4.2351, 0], [0, 0, 4.2351]] ========================================= Step Time Energy fmax BFGS: 0 16:25:34 -151.532044 33.022324 BFGS: 1 16:25:34 -149.623312 31.274195 BFGS: 2 16:25:34 -147.764578 29.633179 BFGS: 3 16:25:34 -145.952735 28.091665 BFGS: 4 16:25:34 -144.186245 26.642562 BFGS: 5 16:25:34 -142.462796 25.279363 BFGS: 6 16:25:34 -140.781602 23.996346 BFGS: 7 16:25:34 -139.140756 22.787856 BFGS: 8 16:25:34 -137.538631 21.648877 BFGS: 9 16:25:34 -135.973926 20.574729 BFGS: 10 16:25:34 -134.444345 18.755039 BFGS: 11 16:25:34 -132.950417 17.811352 BFGS: 12 16:25:34 -131.490032 16.920506 BFGS: 13 16:25:34 -130.061927 16.079105 BFGS: 14 16:25:34 -128.665122 15.283974 BFGS: 15 16:25:34 -127.298416 14.532169 BFGS: 16 16:25:34 -125.961044 13.821035 BFGS: 17 16:25:34 -124.651956 13.466395 BFGS: 18 16:25:34 -123.370173 12.510732 BFGS: 19 16:25:34 -122.114911 12.429545 BFGS: 20 16:25:34 -120.885219 11.334901 BFGS: 21 16:25:34 -119.679442 10.792032 BFGS: 22 16:25:34 -118.498690 10.277590 BFGS: 23 16:25:34 -117.341472 10.427599 BFGS: 24 16:25:35 -116.206717 9.951855 BFGS: 25 16:25:35 -115.093754 8.885557 BFGS: 26 16:25:35 -114.002438 9.069162 BFGS: 27 16:25:35 -112.931551 8.069547 BFGS: 28 16:25:35 -111.881033 7.691371 BFGS: 29 16:25:35 -110.849922 7.331640 BFGS: 30 16:25:35 -109.837817 7.544430 BFGS: 31 16:25:35 -108.844116 6.663326 BFGS: 32 16:25:35 -107.868488 6.352964 BFGS: 33 16:25:35 -106.910288 5.707650 BFGS: 34 16:25:35 -105.969134 5.430997 BFGS: 35 16:25:35 -105.044542 5.167472 BFGS: 36 16:25:35 -104.135973 4.916397 BFGS: 37 16:25:35 -103.243143 4.677084 BFGS: 38 16:25:35 -102.365554 4.448933 BFGS: 39 16:25:35 -101.502897 4.231344 BFGS: 40 16:25:35 -100.654268 4.023549 BFGS: 41 16:25:35 -99.820181 3.825570 BFGS: 42 16:25:35 -98.999885 3.636600 BFGS: 43 16:25:35 -98.193032 3.456184 BFGS: 44 16:25:35 -97.399285 3.283893 BFGS: 45 16:25:35 -96.618336 3.119317 BFGS: 46 16:25:35 -95.849879 2.962072 BFGS: 47 16:25:35 -95.093579 2.811803 BFGS: 48 16:25:35 -94.349176 2.668161 BFGS: 49 16:25:35 -93.616391 2.530823 BFGS: 50 16:25:35 -92.894938 2.399486 BFGS: 51 16:25:35 -92.184550 2.273861 BFGS: 52 16:25:35 -91.484995 2.153670 BFGS: 53 16:25:35 -90.796013 2.038657 BFGS: 54 16:25:35 -90.117260 1.928348 BFGS: 55 16:25:35 -89.448683 1.823011 BFGS: 56 16:25:35 -88.789983 1.722149 BFGS: 57 16:25:35 -88.140945 1.625554 BFGS: 58 16:25:35 -87.501362 1.255980 BFGS: 59 16:25:35 -86.871024 1.170572 BFGS: 60 16:25:35 -86.249737 1.088859 BFGS: 61 16:25:35 -85.637287 1.010678 BFGS: 62 16:25:35 -85.033506 0.935861 BFGS: 63 16:25:35 -84.438194 0.864261 BFGS: 64 16:25:36 -83.851174 0.795733 BFGS: 65 16:25:36 -83.272279 0.730138 BFGS: 66 16:25:36 -82.701341 0.667344 BFGS: 67 16:25:36 -82.138196 0.607227 BFGS: 68 16:25:36 -81.582678 0.549671 BFGS: 69 16:25:36 -81.034637 0.494562 BFGS: 70 16:25:36 -80.493927 0.441791 BFGS: 71 16:25:36 -79.960392 0.391258 BFGS: 72 16:25:36 -79.433903 0.342864 BFGS: 73 16:25:36 -78.914298 0.296521 BFGS: 74 16:25:36 -78.401462 0.252137 BFGS: 75 16:25:36 -77.895003 0.209293 BFGS: 76 16:25:36 -77.395273 0.168635 BFGS: 77 16:25:36 -76.901929 0.129689 BFGS: 78 16:25:36 -76.414849 0.092382 BFGS: 79 16:25:36 -75.933914 0.056645 BFGS: 80 16:25:36 -75.459008 0.022412 BFGS: 81 16:25:36 -75.151326 0.110800 BFGS: 82 16:25:36 -74.769073 0.025473 BFGS: 83 16:25:36 -74.840253 0.145295 BFGS: 84 16:25:36 -74.779678 0.024753 BFGS: 85 16:25:36 -74.788487 0.024156 BFGS: 86 16:25:36 -75.146157 0.000432 BFGS: 87 16:25:36 -75.139851 0.000008 BFGS: 88 16:25:36 -75.139963 0.000000 BFGS: 89 16:25:36 -75.139963 0.000000 BFGS: 90 16:25:36 -75.139963 0.000000 BFGS: 91 16:25:36 -75.139964 0.000000 BFGS: 92 16:25:36 -75.139963 0.000000 BFGS: 93 16:25:36 -75.139960 0.000000 BFGS: 94 16:25:36 -75.139961 0.000000 BFGS: 95 16:25:36 -75.139962 0.000000 BFGS: 96 16:25:36 -75.139962 0.000000 BFGS: 97 16:25:36 -75.139963 0.000000 BFGS: 98 16:25:36 -75.139963 0.000000 BFGS: 99 16:25:36 -75.139963 0.000000 BFGS: 100 16:25:36 -75.139964 0.000000 BFGS: 101 16:25:36 -75.139964 0.000000 BFGS: 102 16:25:36 -75.139963 0.000000 BFGS: 103 16:25:36 -75.139961 0.000000 BFGS: 104 16:25:36 -75.139962 0.000000 BFGS: 105 16:25:36 -75.139962 0.000000 BFGS: 106 16:25:36 -75.139962 0.000000 BFGS: 107 16:25:37 -75.139963 0.000000 BFGS: 108 16:25:37 -75.139963 0.000000 BFGS: 109 16:25:37 -75.139963 0.000000 BFGS: 110 16:25:37 -75.139963 0.000000 BFGS: 111 16:25:37 -75.139964 0.000000 BFGS: 112 16:25:37 -75.139963 0.000000 BFGS: 113 16:25:37 -75.139962 0.000000 BFGS: 114 16:25:37 -75.139962 0.000000 BFGS: 115 16:25:37 -75.139962 0.000000 BFGS: 116 16:25:37 -75.139963 0.000000 BFGS: 117 16:25:37 -75.139963 0.000000 BFGS: 118 16:25:37 -75.139963 0.000000 BFGS: 119 16:25:37 -75.139963 0.000000 BFGS: 120 16:25:37 -75.139963 0.000000 BFGS: 121 16:25:37 -75.139964 0.000000 BFGS: 122 16:25:37 -75.139964 0.000000 BFGS: 123 16:25:37 -75.139963 0.000000 BFGS: 124 16:25:37 -75.139962 0.000000 BFGS: 125 16:25:37 -75.139962 0.000000 BFGS: 126 16:25:37 -75.139962 0.000000 BFGS: 127 16:25:37 -75.139963 0.000000 BFGS: 128 16:25:37 -75.139963 0.000000 BFGS: 129 16:25:37 -75.139963 0.000000 BFGS: 130 16:25:37 -75.139963 0.000000 BFGS: 131 16:25:37 -75.139963 0.000000 BFGS: 132 16:25:37 -75.139964 0.000000 BFGS: 133 16:25:37 -75.139964 0.000000 BFGS: 134 16:25:37 -75.139964 0.000000 BFGS: 135 16:25:37 -75.139963 0.000000 BFGS: 136 16:25:37 -75.139962 0.000000 BFGS: 137 16:25:37 -75.139962 0.000000 BFGS: 138 16:25:37 -75.139963 0.000000 BFGS: 139 16:25:37 -75.139963 0.000000 BFGS: 140 16:25:37 -75.139963 0.000000 BFGS: 141 16:25:37 -75.139963 0.000000 BFGS: 142 16:25:37 -75.139963 0.000000 BFGS: 143 16:25:37 -75.139963 0.000000 BFGS: 144 16:25:37 -75.139964 0.000000 BFGS: 145 16:25:37 -75.139964 0.000000 BFGS: 146 16:25:37 -75.139964 0.000000 BFGS: 147 16:25:37 -75.140013 0.167307 BFGS: 148 16:25:37 -74.674922 0.031844 BFGS: 149 16:25:37 -74.748894 0.026844 BFGS: 150 16:25:38 -75.148526 0.000597 BFGS: 151 16:25:38 -75.139793 0.000012 BFGS: 152 16:25:38 -75.139960 0.000000 BFGS: 153 16:25:38 -75.139961 0.000000 BFGS: 154 16:25:38 -75.139962 0.000000 BFGS: 155 16:25:38 -75.139963 0.000000 BFGS: 156 16:25:38 -75.139963 0.000000 BFGS: 157 16:25:38 -75.139963 0.000000 BFGS: 158 16:25:38 -75.139964 0.000000 BFGS: 159 16:25:38 -75.139963 0.000000 BFGS: 160 16:25:38 -75.139960 0.000000 BFGS: 161 16:25:38 -75.139961 0.000000 BFGS: 162 16:25:38 -75.139962 0.000000 BFGS: 163 16:25:38 -75.139962 0.000000 BFGS: 164 16:25:38 -75.139963 0.000000 BFGS: 165 16:25:38 -75.139963 0.000000 BFGS: 166 16:25:38 -75.139963 0.000000 BFGS: 167 16:25:38 -75.139964 0.000000 BFGS: 168 16:25:38 -75.139963 0.000000 BFGS: 169 16:25:38 -75.139961 0.000000 BFGS: 170 16:25:38 -75.139962 0.000000 BFGS: 171 16:25:38 -75.139962 0.000000 BFGS: 172 16:25:38 -75.139962 0.000000 BFGS: 173 16:25:38 -75.139963 0.000000 BFGS: 174 16:25:38 -75.140005 0.109980 BFGS: 175 16:25:38 -74.674922 0.031844 BFGS: 176 16:25:38 -74.778829 0.024811 BFGS: 177 16:25:38 -75.147727 0.000541 BFGS: 178 16:25:38 -75.139820 0.000010 BFGS: 179 16:25:38 -75.139963 0.000000 BFGS: 180 16:25:38 -75.139963 0.000000 BFGS: 181 16:25:38 -75.139964 0.000000 BFGS: 182 16:25:38 -75.139963 0.000000 BFGS: 183 16:25:38 -75.139960 0.000000 BFGS: 184 16:25:38 -75.139961 0.000000 BFGS: 185 16:25:38 -75.139962 0.000000 BFGS: 186 16:25:38 -75.139962 0.000000 BFGS: 187 16:25:38 -75.139963 0.000000 BFGS: 188 16:25:38 -75.139963 0.000000 BFGS: 189 16:25:38 -75.139963 0.000000 BFGS: 190 16:25:38 -75.139964 0.000000 BFGS: 191 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0.000000 BFGS: 217 16:25:39 -75.139963 0.000000 BFGS: 218 16:25:39 -75.139963 0.000000 BFGS: 219 16:25:39 -75.139963 0.000000 BFGS: 220 16:25:39 -75.139963 0.000000 BFGS: 221 16:25:39 -75.139963 0.000000 BFGS: 222 16:25:39 -75.139964 0.000000 BFGS: 223 16:25:39 -75.139964 0.000000 BFGS: 224 16:25:39 -75.139964 0.000000 BFGS: 225 16:25:39 -75.139963 0.000000 BFGS: 226 16:25:39 -75.139962 0.000000 BFGS: 227 16:25:39 -75.139962 0.000000 BFGS: 228 16:25:40 -75.139963 0.000000 BFGS: 229 16:25:40 -75.140013 0.167307 BFGS: 230 16:25:40 -74.674922 0.031844 BFGS: 231 16:25:40 -74.748893 0.026844 BFGS: 232 16:25:40 -75.148512 0.000596 BFGS: 233 16:25:40 -75.139794 0.000012 BFGS: 234 16:25:40 -75.139962 0.000000 BFGS: 235 16:25:40 -75.139962 0.000000 BFGS: 236 16:25:40 -75.139963 0.000000 BFGS: 237 16:25:40 -75.139963 0.000000 BFGS: 238 16:25:40 -75.139964 0.000000 BFGS: 239 16:25:40 -75.139963 0.000000 BFGS: 240 16:25:40 -75.139960 0.000000 BFGS: 241 16:25:40 -75.139961 0.000000 BFGS: 242 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9932 16:28:02 -75.139912 0.000004 BFGS: 9933 16:28:02 -75.139912 0.000004 BFGS: 9934 16:28:02 -75.139912 0.000004 BFGS: 9935 16:28:02 -75.139912 0.000004 BFGS: 9936 16:28:02 -75.139912 0.000004 BFGS: 9937 16:28:02 -75.139912 0.000004 BFGS: 9938 16:28:02 -75.139912 0.000004 BFGS: 9939 16:28:02 -75.139912 0.000004 BFGS: 9940 16:28:02 -75.139912 0.000004 BFGS: 9941 16:28:02 -75.139912 0.000004 BFGS: 9942 16:28:02 -75.139912 0.000004 BFGS: 9943 16:28:02 -75.139912 0.000004 BFGS: 9944 16:28:02 -75.139961 0.167303 BFGS: 9945 16:28:02 -75.139907 0.000004 BFGS: 9946 16:28:02 -75.139907 0.000004 BFGS: 9947 16:28:02 -75.139907 0.000004 BFGS: 9948 16:28:02 -75.139907 0.000004 BFGS: 9949 16:28:02 -75.139907 0.000004 BFGS: 9950 16:28:02 -75.139907 0.000004 BFGS: 9951 16:28:02 -75.139907 0.000004 BFGS: 9952 16:28:02 -75.139907 0.000004 BFGS: 9953 16:28:02 -75.139907 0.000004 BFGS: 9954 16:28:02 -75.139907 0.000004 BFGS: 9955 16:28:03 -75.139907 0.000004 BFGS: 9956 16:28:03 -75.139907 0.000004 BFGS: 9957 16:28:03 -75.139907 0.000004 BFGS: 9958 16:28:03 -75.139907 0.000004 BFGS: 9959 16:28:03 -75.139907 0.000004 BFGS: 9960 16:28:03 -75.139907 0.000004 BFGS: 9961 16:28:03 -75.139907 0.000004 BFGS: 9962 16:28:03 -75.139907 0.000004 BFGS: 9963 16:28:03 -75.139907 0.000004 BFGS: 9964 16:28:03 -75.139907 0.000004 BFGS: 9965 16:28:03 -75.139949 0.109976 BFGS: 9966 16:28:03 -75.139904 0.000004 BFGS: 9967 16:28:03 -75.139904 0.000004 BFGS: 9968 16:28:03 -75.139904 0.000004 BFGS: 9969 16:28:03 -75.139904 0.000004 BFGS: 9970 16:28:03 -75.139904 0.000004 BFGS: 9971 16:28:03 -75.139904 0.000004 BFGS: 9972 16:28:03 -75.139904 0.000004 BFGS: 9973 16:28:03 -75.139904 0.000004 BFGS: 9974 16:28:03 -75.139904 0.000004 BFGS: 9975 16:28:03 -75.139904 0.000004 BFGS: 9976 16:28:03 -75.139904 0.000004 BFGS: 9977 16:28:03 -75.139904 0.000004 BFGS: 9978 16:28:03 -75.139904 0.000004 BFGS: 9979 16:28:03 -75.139904 0.000004 BFGS: 9980 16:28:03 -75.139904 0.000004 BFGS: 9981 16:28:03 -75.139904 0.000004 BFGS: 9982 16:28:03 -75.139904 0.000004 BFGS: 9983 16:28:03 -75.139947 0.109976 BFGS: 9984 16:28:03 -75.139901 0.000004 BFGS: 9985 16:28:03 -75.139901 0.000004 BFGS: 9986 16:28:03 -75.139901 0.000004 BFGS: 9987 16:28:03 -75.139901 0.000004 BFGS: 9988 16:28:03 -75.139901 0.000004 BFGS: 9989 16:28:03 -75.139901 0.000004 BFGS: 9990 16:28:03 -75.139901 0.000004 BFGS: 9991 16:28:03 -75.139901 0.000004 BFGS: 9992 16:28:03 -75.139951 0.167303 BFGS: 9993 16:28:03 -75.139896 0.000004 BFGS: 9994 16:28:03 -75.139896 0.000004 BFGS: 9995 16:28:03 -75.139896 0.000004 BFGS: 9996 16:28:03 -75.139896 0.000004 BFGS: 9997 16:28:03 -75.139896 0.000004 BFGS: 9998 16:28:03 -75.139896 0.000004 BFGS: 9999 16:28:03 -75.139896 0.000004 BFGS: 10000 16:28:03 -75.139896 0.000004 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.853361115610798e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 1.9997082e-31 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00]] cellpar = Cell([[8.506147698956553, -2.4284537030259297e-30, 1.766507928869075e-30], [-2.2566997661875308e-30, 8.506147698956553, 2.1482952642850398e-16], [-3.971583216434114e-30, 2.148295264285096e-16, 8.506147698956562]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [5.85336112e-08 5.85336112e-08 5.85336112e-08 3.87106544e-23 6.21085560e-36 5.40485115e-51] energy per atom = -18.784974055956567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0