element(s): ['Mn'] AFLOW prototype label: A_cP20_213_cd Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2837', '0.060019627', '0.20228336'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn'] representative atom coordinates = [[0.06001963 0.06001963 0.06001963] [0.125 0.20228336 0.45228336]] spacegroup = 213 cell = [[7.2837, 0, 0], [0, 7.2837, 0], [0, 0, 7.2837]] ========================================= Step Time Energy fmax BFGS: 0 03:58:40 -749.050674 34.063274 BFGS: 1 03:58:40 -747.179965 33.703020 BFGS: 2 03:58:40 -745.301639 33.347532 BFGS: 3 03:58:40 -743.425669 32.996603 BFGS: 4 03:58:40 -741.556110 32.650108 BFGS: 5 03:58:40 -739.694488 32.307901 BFGS: 6 03:58:40 -737.841266 31.969880 BFGS: 7 03:58:41 -735.997998 31.636108 BFGS: 8 03:58:41 -734.163679 31.306382 BFGS: 9 03:58:41 -732.338555 30.980708 BFGS: 10 03:58:41 -730.522908 30.659064 BFGS: 11 03:58:41 -728.716746 30.341354 BFGS: 12 03:58:41 -726.919934 30.027502 BFGS: 13 03:58:41 -725.131677 29.717478 BFGS: 14 03:58:41 -723.352102 29.411107 BFGS: 15 03:58:41 -721.582235 29.108531 BFGS: 16 03:58:41 -719.821147 28.809609 BFGS: 17 03:58:42 -718.068714 28.514281 BFGS: 18 03:58:42 -716.325257 28.222494 BFGS: 19 03:58:42 -714.590336 27.934201 BFGS: 20 03:58:42 -712.864122 27.649351 BFGS: 21 03:58:42 -711.146061 27.367863 BFGS: 22 03:58:42 -709.436724 27.089761 BFGS: 23 03:58:42 -707.735796 26.814936 BFGS: 24 03:58:42 -706.043173 26.543342 BFGS: 25 03:58:42 -704.358492 26.274927 BFGS: 26 03:58:42 -702.682248 26.009756 BFGS: 27 03:58:43 -701.013447 23.616219 BFGS: 28 03:58:43 -699.367974 23.366080 BFGS: 29 03:58:43 -697.722677 23.119080 BFGS: 30 03:58:43 -696.082051 22.875109 BFGS: 31 03:58:43 -694.447661 22.634090 BFGS: 32 03:58:43 -692.819982 22.395984 BFGS: 33 03:58:43 -691.200012 22.160717 BFGS: 34 03:58:43 -689.587307 21.928276 BFGS: 35 03:58:43 -687.982304 21.698598 BFGS: 36 03:58:44 -686.384887 21.471651 BFGS: 37 03:58:44 -684.794967 21.247401 BFGS: 38 03:58:44 -683.212401 21.025808 BFGS: 39 03:58:44 -681.637473 20.806830 BFGS: 40 03:58:44 -680.069885 20.590438 BFGS: 41 03:58:44 -678.509554 20.376595 BFGS: 42 03:58:44 -676.956688 20.165259 BFGS: 43 03:58:44 -675.411046 19.956403 BFGS: 44 03:58:44 -673.872440 19.749995 BFGS: 45 03:58:45 -672.340607 19.545981 BFGS: 46 03:58:45 -670.815669 19.344355 BFGS: 47 03:58:45 -669.298539 19.145081 BFGS: 48 03:58:45 -667.788158 18.948132 BFGS: 49 03:58:45 -666.284835 18.753459 BFGS: 50 03:58:45 -664.788321 18.561032 BFGS: 51 03:58:45 -663.298605 18.370841 BFGS: 52 03:58:45 -661.815849 18.182832 BFGS: 53 03:58:45 -660.339113 17.996978 BFGS: 54 03:58:46 -658.869875 17.813266 BFGS: 55 03:58:46 -657.407073 17.631668 BFGS: 56 03:58:46 -655.950654 17.452134 BFGS: 57 03:58:46 -654.500814 17.274650 BFGS: 58 03:58:46 -653.057752 17.099201 BFGS: 59 03:58:46 -651.621200 16.925744 BFGS: 60 03:58:46 -650.190988 16.754258 BFGS: 61 03:58:46 -648.766857 16.584709 BFGS: 62 03:58:46 -647.349403 16.417083 BFGS: 63 03:58:46 -645.937767 16.251337 BFGS: 64 03:58:47 -644.532816 16.087476 BFGS: 65 03:58:47 -643.134119 15.925452 BFGS: 66 03:58:47 -641.741175 15.765244 BFGS: 67 03:58:47 -640.354738 15.606838 BFGS: 68 03:58:47 -638.973919 15.450188 BFGS: 69 03:58:47 -637.601000 17.062344 BFGS: 70 03:58:47 -636.235561 15.142085 BFGS: 71 03:58:47 -634.880546 14.990507 BFGS: 72 03:58:47 -633.527810 14.840684 BFGS: 73 03:58:47 -632.179006 14.692548 BFGS: 74 03:58:47 -630.835099 14.546062 BFGS: 75 03:58:47 -629.496186 14.401189 BFGS: 76 03:58:48 -628.162670 14.257921 BFGS: 77 03:58:48 -626.835104 14.116243 BFGS: 78 03:58:48 -625.513081 13.976122 BFGS: 79 03:58:48 -624.196299 13.837529 BFGS: 80 03:58:48 -622.885443 13.700465 BFGS: 81 03:58:48 -621.580179 13.564898 BFGS: 82 03:58:48 -620.280429 13.430810 BFGS: 83 03:58:48 -618.986229 13.298180 BFGS: 84 03:58:48 -617.697393 13.166995 BFGS: 85 03:58:49 -616.414043 13.037231 BFGS: 86 03:58:49 -615.136074 12.908873 BFGS: 87 03:58:49 -613.863541 12.781899 BFGS: 88 03:58:49 -612.596275 12.656299 BFGS: 89 03:58:49 -611.334344 12.532048 BFGS: 90 03:58:49 -610.077347 12.409119 BFGS: 91 03:58:49 -608.825902 12.287527 BFGS: 92 03:58:49 -607.579666 12.167236 BFGS: 93 03:58:49 -606.338498 12.048236 BFGS: 94 03:58:49 -605.102495 11.930507 BFGS: 95 03:58:49 -603.871661 11.814028 BFGS: 96 03:58:50 -602.645829 11.698792 BFGS: 97 03:58:50 -601.425039 11.584779 BFGS: 98 03:58:50 -600.208989 11.471958 BFGS: 99 03:58:50 -598.998143 11.360353 BFGS: 100 03:58:50 -597.792253 11.249926 BFGS: 101 03:58:50 -596.591249 11.140660 BFGS: 102 03:58:50 -595.395159 11.032548 BFGS: 103 03:58:50 -594.203858 10.925577 BFGS: 104 03:58:50 -593.017421 10.819726 BFGS: 105 03:58:50 -591.835523 10.714963 BFGS: 106 03:58:51 -590.658615 10.611321 BFGS: 107 03:58:51 -589.486254 10.508735 BFGS: 108 03:58:51 -588.318747 10.407247 BFGS: 109 03:58:51 -587.155748 10.306788 BFGS: 110 03:58:51 -585.997364 10.207378 BFGS: 111 03:58:51 -584.843783 10.109025 BFGS: 112 03:58:51 -583.694604 10.011663 BFGS: 113 03:58:51 -582.550158 9.915339 BFGS: 114 03:58:51 -581.410134 9.819995 BFGS: 115 03:58:52 -580.274533 9.725622 BFGS: 116 03:58:52 -579.143403 9.632219 BFGS: 117 03:58:52 -578.016978 9.539803 BFGS: 118 03:58:52 -576.894832 9.448341 BFGS: 119 03:58:52 -575.777185 9.357810 BFGS: 120 03:58:52 -574.663868 9.268207 BFGS: 121 03:58:52 -573.554927 9.179518 BFGS: 122 03:58:52 -572.450219 9.091736 BFGS: 123 03:58:53 -571.349888 9.004843 BFGS: 124 03:58:53 -570.253801 8.918835 BFGS: 125 03:58:53 -569.161765 8.833668 BFGS: 126 03:58:53 -568.074115 8.749396 BFGS: 127 03:58:53 -566.990694 8.665975 BFGS: 128 03:58:53 -565.911055 8.583334 BFGS: 129 03:58:53 -564.835956 8.501589 BFGS: 130 03:58:53 -563.764962 8.420668 BFGS: 131 03:58:54 -562.698085 8.340558 BFGS: 132 03:58:54 -561.635277 8.261252 BFGS: 133 03:58:54 -560.576489 8.182741 BFGS: 134 03:58:54 -559.521576 8.105002 BFGS: 135 03:58:54 -558.470827 8.028053 BFGS: 136 03:58:54 -557.424003 7.951871 BFGS: 137 03:58:54 -556.380961 7.876415 BFGS: 138 03:58:54 -555.342009 7.801744 BFGS: 139 03:58:55 -554.307026 7.727811 BFGS: 140 03:58:55 -553.275930 7.654612 BFGS: 141 03:58:55 -552.248467 7.582101 BFGS: 142 03:58:55 -551.225032 7.510345 BFGS: 143 03:58:55 -550.205426 7.439295 BFGS: 144 03:58:55 -549.189459 7.368907 BFGS: 145 03:58:55 -548.177079 7.299177 BFGS: 146 03:58:55 -547.168774 7.230209 BFGS: 147 03:58:56 -546.164249 7.161915 BFGS: 148 03:58:56 -545.163261 7.094251 BFGS: 149 03:58:56 -544.166060 7.027291 BFGS: 150 03:58:56 -543.172157 6.960885 BFGS: 151 03:58:56 -542.182292 6.895229 BFGS: 152 03:58:56 -541.196042 6.830210 BFGS: 153 03:58:56 -540.213492 6.765821 BFGS: 154 03:58:57 -539.234528 6.702055 BFGS: 155 03:58:57 -538.258919 6.638866 BFGS: 156 03:58:57 -537.287026 6.576332 BFGS: 157 03:58:57 -536.318521 6.514358 BFGS: 158 03:58:57 -535.353657 6.453027 BFGS: 159 03:58:57 -534.392339 6.392283 BFGS: 160 03:58:57 -533.434448 6.332126 BFGS: 161 03:58:57 -532.479987 6.272546 BFGS: 162 03:58:58 -531.528981 6.213537 BFGS: 163 03:58:58 -530.581437 6.155090 BFGS: 164 03:58:58 -529.637296 6.097201 BFGS: 165 03:58:58 -528.696448 6.039869 BFGS: 166 03:58:58 -527.758973 5.983081 BFGS: 167 03:58:58 -526.824889 5.926833 BFGS: 168 03:58:58 -525.894087 5.871094 BFGS: 169 03:58:58 -524.966655 5.815909 BFGS: 170 03:58:59 -524.042468 5.761247 BFGS: 171 03:58:59 -523.121539 5.707103 BFGS: 172 03:58:59 -522.203880 5.653470 BFGS: 173 03:58:59 -521.289426 5.600345 BFGS: 174 03:58:59 -520.378237 5.547717 BFGS: 175 03:58:59 -519.470276 5.495584 BFGS: 176 03:59:00 -518.565473 5.443942 BFGS: 177 03:59:00 -517.663827 5.392784 BFGS: 178 03:59:00 -516.765302 5.342108 BFGS: 179 03:59:00 -515.869966 5.291903 BFGS: 180 03:59:00 -514.977781 5.242165 BFGS: 181 03:59:00 -514.088600 5.192896 BFGS: 182 03:59:00 -513.202518 5.144084 BFGS: 183 03:59:00 -512.319443 5.095673 BFGS: 184 03:59:01 -511.439493 5.047767 BFGS: 185 03:59:01 -510.562566 5.000307 BFGS: 186 03:59:01 -509.688660 4.953285 BFGS: 187 03:59:01 -508.817803 4.906697 BFGS: 188 03:59:01 -507.949834 4.860515 BFGS: 189 03:59:01 -507.084929 4.814785 BFGS: 190 03:59:01 -506.223004 4.769476 BFGS: 191 03:59:01 -505.363942 4.724587 BFGS: 192 03:59:02 -504.507846 4.680109 BFGS: 193 03:59:02 -503.654666 4.636039 BFGS: 194 03:59:02 -502.804366 4.592374 BFGS: 195 03:59:02 -501.957000 4.549107 BFGS: 196 03:59:02 -501.112506 4.506234 BFGS: 197 03:59:02 -500.270743 4.463759 BFGS: 198 03:59:02 -499.431901 4.421667 BFGS: 199 03:59:02 -498.595954 4.379956 BFGS: 200 03:59:03 -497.762713 4.338629 BFGS: 201 03:59:03 -496.932289 4.297676 BFGS: 202 03:59:03 -496.104594 4.257031 BFGS: 203 03:59:03 -495.279717 4.216820 BFGS: 204 03:59:03 -494.457568 4.176974 BFGS: 205 03:59:03 -493.638198 4.137486 BFGS: 206 03:59:03 -492.821614 4.098352 BFGS: 207 03:59:03 -492.007630 4.059575 BFGS: 208 03:59:03 -491.196336 4.021148 BFGS: 209 03:59:04 -490.387808 3.983063 BFGS: 210 03:59:04 -489.581923 3.945320 BFGS: 211 03:59:04 -488.778661 3.907919 BFGS: 212 03:59:04 -487.978112 3.870849 BFGS: 213 03:59:04 -487.180158 3.834112 BFGS: 214 03:59:05 -486.384801 3.797705 BFGS: 215 03:59:05 -485.592077 3.761621 BFGS: 216 03:59:05 -484.801925 3.725860 BFGS: 217 03:59:05 -484.014361 3.690344 BFGS: 218 03:59:05 -483.229343 3.655220 BFGS: 219 03:59:05 -482.446935 3.620405 BFGS: 220 03:59:05 -481.667004 3.585901 BFGS: 221 03:59:06 -480.889620 3.551702 BFGS: 222 03:59:06 -480.114760 3.517806 BFGS: 223 03:59:06 -479.342376 3.484210 BFGS: 224 03:59:06 -478.572497 3.450910 BFGS: 225 03:59:06 -477.805120 3.417903 BFGS: 226 03:59:06 -477.040201 3.385188 BFGS: 227 03:59:06 -476.277719 3.352760 BFGS: 228 03:59:07 -475.517743 3.320615 BFGS: 229 03:59:07 -474.760129 3.288755 BFGS: 230 03:59:07 -474.005016 3.257171 BFGS: 231 03:59:07 -473.252235 3.225867 BFGS: 232 03:59:07 -472.501884 3.194835 BFGS: 233 03:59:07 -471.753904 3.164075 BFGS: 234 03:59:07 -471.007909 2.944362 BFGS: 235 03:59:07 -470.265138 3.103356 BFGS: 236 03:59:08 -469.524332 3.073392 BFGS: 237 03:59:08 -468.785849 3.043689 BFGS: 238 03:59:08 -468.049325 2.827920 BFGS: 239 03:59:08 -467.315502 2.799450 BFGS: 240 03:59:08 -466.584004 2.771228 BFGS: 241 03:59:08 -465.854713 2.743259 BFGS: 242 03:59:08 -465.127755 2.715533 BFGS: 243 03:59:08 -464.402986 2.688054 BFGS: 244 03:59:09 -463.680892 2.842850 BFGS: 245 03:59:09 -462.960685 2.815142 BFGS: 246 03:59:09 -462.242376 2.607049 BFGS: 247 03:59:09 -461.526687 2.580518 BFGS: 248 03:59:09 -460.813203 2.554219 BFGS: 249 03:59:09 -460.101921 2.528149 BFGS: 250 03:59:10 -459.392791 2.502309 BFGS: 251 03:59:10 -458.685863 2.476693 BFGS: 252 03:59:10 -457.981482 2.627735 BFGS: 253 03:59:10 -457.278923 2.601872 BFGS: 254 03:59:10 -456.578175 2.401173 BFGS: 255 03:59:10 -455.880315 2.550804 BFGS: 256 03:59:10 -455.183831 2.351913 BFGS: 257 03:59:10 -454.489890 2.327602 BFGS: 258 03:59:11 -453.798004 2.303470 BFGS: 259 03:59:11 -453.108690 2.451209 BFGS: 260 03:59:11 -452.420600 2.255894 BFGS: 261 03:59:11 -451.735053 2.232413 BFGS: 262 03:59:11 -451.051570 2.209135 BFGS: 263 03:59:11 -450.370122 2.186059 BFGS: 264 03:59:11 -449.690745 2.163180 BFGS: 265 03:59:12 -449.013444 2.140497 BFGS: 266 03:59:12 -448.338167 2.118009 BFGS: 267 03:59:12 -447.664924 2.095714 BFGS: 268 03:59:12 -446.993680 2.073542 BFGS: 269 03:59:12 -446.324479 2.051629 BFGS: 270 03:59:12 -445.657288 2.029903 BFGS: 271 03:59:12 -444.992076 2.008364 BFGS: 272 03:59:13 -444.328849 1.986973 BFGS: 273 03:59:13 -443.667613 1.965800 BFGS: 274 03:59:13 -443.008349 1.944807 BFGS: 275 03:59:13 -442.351036 1.923993 BFGS: 276 03:59:13 -441.695717 1.903280 BFGS: 277 03:59:13 -441.042280 1.882822 BFGS: 278 03:59:13 -440.390836 1.862535 BFGS: 279 03:59:13 -439.741297 1.842345 BFGS: 280 03:59:14 -439.093660 1.822403 BFGS: 281 03:59:14 -438.447942 1.802630 BFGS: 282 03:59:14 -437.804107 1.783024 BFGS: 283 03:59:14 -437.162163 1.763584 BFGS: 284 03:59:14 -436.522110 1.744308 BFGS: 285 03:59:14 -435.883995 1.725114 BFGS: 286 03:59:14 -435.247803 1.706003 BFGS: 287 03:59:14 -434.614766 1.870565 BFGS: 288 03:59:15 -433.980720 1.668589 BFGS: 289 03:59:15 -433.351378 1.830729 BFGS: 290 03:59:15 -432.721040 1.631799 BFGS: 291 03:59:15 -432.093956 1.613635 BFGS: 292 03:59:15 -431.468697 1.595622 BFGS: 293 03:59:15 -430.846557 1.753089 BFGS: 294 03:59:15 -430.223557 1.560049 BFGS: 295 03:59:16 -429.603694 1.542485 BFGS: 296 03:59:16 -428.986916 1.696589 BFGS: 297 03:59:16 -428.369321 1.507794 BFGS: 298 03:59:16 -427.754811 1.490664 BFGS: 299 03:59:16 -427.142074 1.473677 BFGS: 300 03:59:16 -426.531066 1.456831 BFGS: 301 03:59:16 -425.921910 1.440040 BFGS: 302 03:59:16 -425.315764 1.587739 BFGS: 303 03:59:17 -424.709957 1.570159 BFGS: 304 03:59:17 -424.104560 1.390758 BFGS: 305 03:59:17 -423.502234 1.374602 BFGS: 306 03:59:17 -422.901599 1.358580 BFGS: 307 03:59:17 -422.302709 1.342689 BFGS: 308 03:59:17 -421.705503 1.326929 BFGS: 309 03:59:17 -421.109863 1.091746 BFGS: 310 03:59:17 -420.516130 1.295801 BFGS: 311 03:59:18 -419.923969 1.280429 BFGS: 312 03:59:18 -419.333450 1.047778 BFGS: 313 03:59:18 -418.744667 1.250062 BFGS: 314 03:59:18 -418.157520 1.019087 BFGS: 315 03:59:18 -417.572005 1.004926 BFGS: 316 03:59:18 -416.988143 0.990884 BFGS: 317 03:59:18 -416.405918 0.976962 BFGS: 318 03:59:19 -415.825338 0.963158 BFGS: 319 03:59:19 -415.246351 0.949472 BFGS: 320 03:59:19 -414.668984 0.935902 BFGS: 321 03:59:19 -414.093237 0.922446 BFGS: 322 03:59:19 -413.519070 0.909106 BFGS: 323 03:59:19 -412.946523 0.895877 BFGS: 324 03:59:19 -412.375543 0.882762 BFGS: 325 03:59:19 -411.805897 1.078003 BFGS: 326 03:59:20 -411.238320 0.856863 BFGS: 327 03:59:20 -410.672060 0.844078 BFGS: 328 03:59:20 -410.107372 0.831401 BFGS: 329 03:59:20 -409.544245 0.818830 BFGS: 330 03:59:20 -408.982646 0.806366 BFGS: 331 03:59:20 -408.422601 0.794007 BFGS: 332 03:59:20 -407.864067 0.781753 BFGS: 333 03:59:21 -407.307095 0.769601 BFGS: 334 03:59:21 -406.751339 0.994072 BFGS: 335 03:59:21 -406.197359 0.980756 BFGS: 336 03:59:21 -405.645264 0.733757 BFGS: 337 03:59:21 -405.094289 0.722012 BFGS: 338 03:59:21 -404.544897 0.710362 BFGS: 339 03:59:21 -403.996536 0.928600 BFGS: 340 03:59:21 -403.450469 0.687359 BFGS: 341 03:59:22 -402.905508 0.676001 BFGS: 342 03:59:22 -402.361981 0.664741 BFGS: 343 03:59:22 -401.819518 0.878176 BFGS: 344 03:59:22 -401.279358 0.642438 BFGS: 345 03:59:22 -400.740254 0.631457 BFGS: 346 03:59:22 -400.202573 0.620571 BFGS: 347 03:59:22 -399.666085 0.829318 BFGS: 348 03:59:22 -399.131542 0.599069 BFGS: 349 03:59:23 -398.598180 0.588390 BFGS: 350 03:59:23 -398.066242 0.577864 BFGS: 351 03:59:23 -397.535712 0.567427 BFGS: 352 03:59:23 -397.006592 0.557077 BFGS: 353 03:59:23 -396.478924 0.546811 BFGS: 354 03:59:23 -395.952449 0.747775 BFGS: 355 03:59:23 -395.427727 0.526540 BFGS: 356 03:59:23 -394.904199 0.516532 BFGS: 357 03:59:24 -394.382101 0.506605 BFGS: 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-362.401666 0.000000 BFGS: 9890 04:24:25 -362.401666 0.000000 BFGS: 9891 04:24:26 -362.401666 0.000000 BFGS: 9892 04:24:26 -362.401666 0.000000 BFGS: 9893 04:24:26 -362.401666 0.000000 BFGS: 9894 04:24:26 -362.401666 0.000000 BFGS: 9895 04:24:26 -362.401666 0.000000 BFGS: 9896 04:24:26 -362.401666 0.000000 BFGS: 9897 04:24:26 -362.401666 0.000000 BFGS: 9898 04:24:27 -362.401666 0.000000 BFGS: 9899 04:24:27 -362.401665 0.000000 BFGS: 9900 04:24:27 -362.401666 0.000000 BFGS: 9901 04:24:27 -362.401666 0.000000 BFGS: 9902 04:24:27 -362.401666 0.000000 BFGS: 9903 04:24:27 -362.401666 0.000000 BFGS: 9904 04:24:28 -362.401666 0.000000 BFGS: 9905 04:24:28 -362.401666 0.000000 BFGS: 9906 04:24:28 -362.401665 0.000000 BFGS: 9907 04:24:28 -362.401666 0.000000 BFGS: 9908 04:24:28 -362.401666 0.000000 BFGS: 9909 04:24:28 -362.401666 0.000000 BFGS: 9910 04:24:29 -362.401666 0.000000 BFGS: 9911 04:24:29 -362.401666 0.000000 BFGS: 9912 04:24:29 -362.401666 0.000000 BFGS: 9913 04:24:29 -362.401665 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-362.401666 0.000000 BFGS: 9963 04:24:37 -362.401666 0.000000 BFGS: 9964 04:24:37 -362.401666 0.000000 BFGS: 9965 04:24:37 -362.401666 0.000000 BFGS: 9966 04:24:37 -362.401666 0.000000 BFGS: 9967 04:24:38 -362.401666 0.000000 BFGS: 9968 04:24:38 -362.401666 0.000000 BFGS: 9969 04:24:38 -362.401666 0.000000 BFGS: 9970 04:24:38 -362.401666 0.000000 BFGS: 9971 04:24:38 -362.401666 0.000000 BFGS: 9972 04:24:38 -362.401666 0.000000 BFGS: 9973 04:24:39 -362.401666 0.000000 BFGS: 9974 04:24:39 -362.401666 0.000000 BFGS: 9975 04:24:39 -362.401666 0.000000 BFGS: 9976 04:24:39 -362.401666 0.000000 BFGS: 9977 04:24:39 -362.401666 0.000000 BFGS: 9978 04:24:39 -362.401666 0.000000 BFGS: 9979 04:24:40 -362.401665 0.000000 BFGS: 9980 04:24:40 -362.401666 0.000000 BFGS: 9981 04:24:40 -362.401666 0.000000 BFGS: 9982 04:24:40 -362.401666 0.000000 BFGS: 9983 04:24:40 -362.401666 0.000000 BFGS: 9984 04:24:40 -362.401666 0.000000 BFGS: 9985 04:24:40 -362.401666 0.000000 BFGS: 9986 04:24:41 -362.401665 0.000000 BFGS: 9987 04:24:41 -362.401666 0.000000 BFGS: 9988 04:24:41 -362.401666 0.000000 BFGS: 9989 04:24:41 -362.401666 0.000000 BFGS: 9990 04:24:41 -362.401666 0.000000 BFGS: 9991 04:24:41 -362.401666 0.000000 BFGS: 9992 04:24:42 -362.401666 0.000000 BFGS: 9993 04:24:42 -362.401665 0.000000 BFGS: 9994 04:24:42 -362.401666 0.000000 BFGS: 9995 04:24:42 -362.401666 0.000000 BFGS: 9996 04:24:42 -362.401666 0.000000 BFGS: 9997 04:24:42 -362.401666 0.000000 BFGS: 9998 04:24:43 -362.401666 0.000000 BFGS: 9999 04:24:43 -362.401666 0.000000 BFGS: 10000 04:24:43 -362.401665 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.2735400210354005e-09 eV/Angstrom Maximum stress component: 1.683377554709959e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.05772492 0.05772492 0.05772492] [0.44227508 0.94227508 0.55772492] [0.94227508 0.55772492 0.44227508] [0.55772492 0.44227508 0.94227508] [0.80772492 0.30772492 0.19227508] [0.69227508 0.69227508 0.69227508] [0.30772492 0.19227508 0.80772492] [0.19227508 0.80772492 0.30772492] [0.125 0.20506379 0.45506379] [0.375 0.79493621 0.95506379] [0.875 0.70506379 0.04493621] [0.625 0.29493621 0.54493621] [0.45506379 0.125 0.20506379] [0.95506379 0.375 0.79493621] [0.04493621 0.875 0.70506379] [0.54493621 0.625 0.29493621] [0.20506379 0.45506379 0.125 ] [0.79493621 0.95506379 0.375 ] [0.70506379 0.04493621 0.875 ] [0.29493621 0.54493621 0.625 ]] cellpar = Cell([[14.99993609785689, -7.400047081723428e-31, -1.7909476407044908e-31], [5.374108873881152e-31, 14.99993609785689, 3.6559146076698484e-17], [1.7495989692142715e-31, 3.65591460766978e-17, 14.99993609785689]]) forces = [[-2.49934763e-09 -2.49934763e-09 -2.49934763e-09] [ 2.49934763e-09 2.49934763e-09 -2.49934763e-09] [ 2.49934763e-09 -2.49934763e-09 2.49934763e-09] [-2.49934763e-09 2.49934763e-09 2.49934763e-09] [-2.49934763e-09 -2.49934763e-09 2.49934763e-09] [ 2.49934763e-09 2.49934763e-09 2.49934763e-09] [-2.49934763e-09 2.49934763e-09 -2.49934763e-09] [ 2.49934763e-09 -2.49934763e-09 -2.49934763e-09] [-1.55465614e-40 -3.27354002e-09 -3.27354002e-09] [ 7.91001918e-41 3.27354002e-09 -3.27354002e-09] [-7.91001918e-41 -3.27354002e-09 3.27354002e-09] [ 1.55465614e-40 3.27354002e-09 3.27354002e-09] [-3.27354002e-09 -7.97855584e-27 -3.27354002e-09] [-3.27354002e-09 7.97855584e-27 3.27354002e-09] [ 3.27354002e-09 -7.97855584e-27 -3.27354002e-09] [ 3.27354002e-09 7.97855584e-27 3.27354002e-09] [-3.27354002e-09 -3.27354002e-09 -7.97855584e-27] [ 3.27354002e-09 -3.27354002e-09 -7.97855584e-27] [-3.27354002e-09 3.27354002e-09 7.97855584e-27] [ 3.27354002e-09 3.27354002e-09 7.97855584e-27]] stress = [1.68337755e-10 1.68337755e-10 1.68337755e-10 1.98834859e-28 5.84346390e-34 2.66014957e-51] energy per atom = -18.120083271020224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0