element(s): ['Mg', 'O'] AFLOW prototype label: AB_mC48_8_12a_12a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20', 'x21', 'z21', 'x22', 'z22', 'x23', 'z23', 'x24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5522', '0.13591393', '0.29653807', '85.6164', '0.68673331', '0.073204129', '0.96805716', '0.15520892', '0.56745479', '0.055611253', '0.14133548', '0.34927554', '0.43655865', '0.44411765', '0.25654234', '0.35836699', '0.42189095', '0.82011099', '0.12764486', '0.75157787', '0.0117184', '0.7397054', '0.55117795', '0.44269807', '0.71412678', '0.62728515', '0.85157666', '0.53682676', '0.4883843', '0.63335729', '0.19102734', '0.54147162', '0.062883864', '0.92951187', '0.37104532', '0.6403909', '0.078609443', '0.542262', '0.21150996', '0.16065007', '0.66172143', '0.83502301', '0.94346668', '0.91700295', '0.9133776', '0.35476684', '0.61867867', '0.24373342', '0.77962004', '0.45679106', '0.50304803', '0.23359023'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.31326669 0. 0.92679587] [0.03194284 0. 0.84479108] [0.43254521 0. 0.94438875] [0.85866452 0. 0.65072446] [0.56344135 0. 0.55588235] [0.74345766 0. 0.64163301] [0.57810905 0. 0.17988901] [0.87235514 0. 0.24842213] [0.9882816 0. 0.2602946 ] [0.44882205 0. 0.55730193] [0.28587322 0. 0.37271485] [0.14842334 0. 0.46317324] [0.5116157 0. 0.36664271] [0.80897266 0. 0.45852838] [0.93711614 0. 0.07048813] [0.62895468 0. 0.3596091 ] [0.92139056 0. 0.457738 ] [0.78849004 0. 0.83934993] [0.33827857 0. 0.16497699] [0.05653332 0. 0.08299705] [0.0866224 0. 0.64523316] [0.38132133 0. 0.75626658] [0.22037996 0. 0.54320894] [0.49695197 0. 0.76640977]] spacegroup = 8 cell = [[25.5522, 0, 0], [0, 3.4729, 0], [0.5791529360389, 0, 7.5550341969231]] ========================================= Step Time Energy fmax BFGS: 0 11:30:35 -86.663179 2.297588 BFGS: 1 11:30:35 -87.397553 1.371871 BFGS: 2 11:30:36 -88.170692 1.202984 BFGS: 3 11:30:36 -88.734567 1.109470 BFGS: 4 11:30:36 -89.174332 1.056179 BFGS: 5 11:30:37 -89.573903 1.279345 BFGS: 6 11:30:37 -89.974736 1.155886 BFGS: 7 11:30:38 -90.312963 0.866200 BFGS: 8 11:30:38 -90.487074 0.770388 BFGS: 9 11:30:38 -90.767181 0.914395 BFGS: 10 11:30:39 -90.890844 0.757343 BFGS: 11 11:30:39 -91.026501 0.800777 BFGS: 12 11:30:40 -91.160879 0.881983 BFGS: 13 11:30:40 -91.300368 0.978954 BFGS: 14 11:30:40 -91.444741 1.069924 BFGS: 15 11:30:41 -91.591614 1.144430 BFGS: 16 11:30:41 -91.738958 1.202144 BFGS: 17 11:30:41 -91.884136 1.236609 BFGS: 18 11:30:42 -92.028611 1.231499 BFGS: 19 11:30:42 -92.182802 1.223718 BFGS: 20 11:30:42 -92.428200 1.626688 BFGS: 21 11:30:43 -92.705023 0.962373 BFGS: 22 11:30:43 -92.899995 0.710528 BFGS: 23 11:30:44 -93.051054 0.554723 BFGS: 24 11:30:44 -93.251841 0.812543 BFGS: 25 11:30:44 -93.445269 1.031636 BFGS: 26 11:30:45 -93.621317 1.131436 BFGS: 27 11:30:45 -93.796739 1.178610 BFGS: 28 11:30:45 -93.976549 1.213710 BFGS: 29 11:30:45 -94.161856 1.244973 BFGS: 30 11:30:46 -94.378524 1.273413 BFGS: 31 11:30:46 -94.645257 1.292404 BFGS: 32 11:30:46 -94.984069 1.297367 BFGS: 33 11:30:47 -95.402862 1.302985 BFGS: 34 11:30:47 -95.915278 1.304980 BFGS: 35 11:30:48 -96.524480 1.366967 BFGS: 36 11:30:48 -97.190498 1.518413 BFGS: 37 11:30:48 -97.908429 1.676133 BFGS: 38 11:30:49 -98.676899 1.841668 BFGS: 39 11:30:49 -99.474705 2.009363 BFGS: 40 11:30:49 -100.279785 2.174209 BFGS: 41 11:30:50 -101.085463 2.334723 BFGS: 42 11:30:50 -101.887278 2.489829 BFGS: 43 11:30:50 -102.683950 2.641123 BFGS: 44 11:30:51 -103.474764 2.782929 BFGS: 45 11:30:51 -104.259445 2.922786 BFGS: 46 11:30:51 -105.036883 3.058851 BFGS: 47 11:30:51 -105.802945 3.190960 BFGS: 48 11:30:52 -106.557315 3.318851 BFGS: 49 11:30:52 -107.293755 3.441999 BFGS: 50 11:30:53 -108.011447 3.560925 BFGS: 51 11:30:53 -108.708627 3.676296 BFGS: 52 11:30:53 -109.388560 3.786519 BFGS: 53 11:30:54 -110.040749 3.889867 BFGS: 54 11:30:54 -110.671713 3.989237 BFGS: 55 11:30:54 -111.279872 4.083822 BFGS: 56 11:30:55 -111.869342 4.174668 BFGS: 57 11:30:55 -112.441384 4.262163 BFGS: 58 11:30:55 -112.999960 4.347018 BFGS: 59 11:30:56 -113.543643 4.428503 BFGS: 60 11:30:56 -114.076790 4.508906 BFGS: 61 11:30:56 -114.598981 4.586587 BFGS: 62 11:30:56 -115.113615 4.663386 BFGS: 63 11:30:57 -115.620870 4.738549 BFGS: 64 11:30:57 -116.123279 4.813082 BFGS: 65 11:30:57 -116.620909 4.886618 BFGS: 66 11:30:58 -117.115015 4.959988 BFGS: 67 11:30:58 -117.605572 5.032221 BFGS: 68 11:30:58 -118.092998 5.103768 BFGS: 69 11:30:59 -118.576910 5.174715 BFGS: 70 11:30:59 -119.058109 5.245134 BFGS: 71 11:30:59 -119.534535 5.313648 BFGS: 72 11:30:59 -120.007991 5.383237 BFGS: 73 11:31:00 -120.475938 5.450041 BFGS: 74 11:31:00 -120.941384 5.516077 BFGS: 75 11:31:01 -121.401789 5.580130 BFGS: 76 11:31:01 -121.858893 5.643418 BFGS: 77 11:31:02 -122.312244 5.705199 BFGS: 78 11:31:02 -122.763303 5.766308 BFGS: 79 11:31:02 -123.212289 5.826387 BFGS: 80 11:31:03 -123.659811 5.885876 BFGS: 81 11:31:03 -124.109566 5.945564 BFGS: 82 11:31:03 -124.555873 6.003462 BFGS: 83 11:31:03 -125.002515 6.061021 BFGS: 84 11:31:04 -125.449186 6.117954 BFGS: 85 11:31:04 -125.896363 6.174493 BFGS: 86 11:31:05 -126.343780 6.230579 BFGS: 87 11:31:05 -126.791696 6.286150 BFGS: 88 11:31:05 -127.239987 6.341194 BFGS: 89 11:31:06 -127.688763 6.395854 BFGS: 90 11:31:06 -128.138087 6.450005 BFGS: 91 11:31:06 -128.587922 6.503749 BFGS: 92 11:31:06 -129.038322 6.557102 BFGS: 93 11:31:07 -129.489318 6.610111 BFGS: 94 11:31:07 -129.940985 6.663247 BFGS: 95 11:31:08 -130.393381 6.715968 BFGS: 96 11:31:08 -130.846349 6.767758 BFGS: 97 11:31:08 -131.299713 6.820564 BFGS: 98 11:31:08 -131.754379 6.871960 BFGS: 99 11:31:09 -132.208753 6.922519 BFGS: 100 11:31:09 -132.664418 6.973147 BFGS: 101 11:31:09 -133.119884 7.022859 BFGS: 102 11:31:10 -133.576851 7.072858 BFGS: 103 11:31:10 -134.033341 7.122022 BFGS: 104 11:31:10 -134.491702 7.171438 BFGS: 105 11:31:10 -134.949121 7.220242 BFGS: 106 11:31:10 -135.409041 7.269149 BFGS: 107 11:31:10 -135.867104 7.316669 BFGS: 108 11:31:10 -136.328605 7.365422 BFGS: 109 11:31:11 -136.787420 7.413446 BFGS: 110 11:31:11 -137.253577 7.462131 BFGS: 111 11:31:11 -137.712964 7.509062 BFGS: 112 11:31:11 -138.182881 7.558165 BFGS: 113 11:31:12 -138.663783 7.609398 BFGS: 114 11:31:12 -139.229930 7.689951 BFGS: 115 11:31:12 -139.691798 7.734038 BFGS: 116 11:31:13 -140.154540 7.778393 BFGS: 117 11:31:13 -140.617201 7.822540 BFGS: 118 11:31:13 -141.082724 7.866795 BFGS: 119 11:31:14 -141.547131 7.910077 BFGS: 120 11:31:14 -142.011577 7.953110 BFGS: 121 11:31:14 -142.477184 7.995841 BFGS: 122 11:31:14 -142.942910 8.038339 BFGS: 123 11:31:15 -143.409900 8.080521 BFGS: 124 11:31:15 -143.877095 8.122495 BFGS: 125 11:31:15 -144.345573 8.164147 BFGS: 126 11:31:16 -144.814507 8.211133 BFGS: 127 11:31:16 -145.285350 8.255140 BFGS: 128 11:31:17 -145.756351 8.301659 BFGS: 129 11:31:17 -146.229361 8.342707 BFGS: 130 11:31:17 -146.701817 8.383189 BFGS: 131 11:31:17 -147.176162 8.423486 BFGS: 132 11:31:18 -147.650572 8.463430 BFGS: 133 11:31:18 -148.126690 8.502995 BFGS: 134 11:31:18 -148.602847 8.542286 BFGS: 135 11:31:19 -149.081581 8.581597 BFGS: 136 11:31:19 -149.559482 8.620683 BFGS: 137 11:31:19 -150.040447 8.659059 BFGS: 138 11:31:20 -150.520018 8.697233 BFGS: 139 11:31:20 -151.003307 8.735191 BFGS: 140 11:31:20 -151.484561 8.772787 BFGS: 141 11:31:21 -151.970542 8.809925 BFGS: 142 11:31:21 -152.453017 8.846917 BFGS: 143 11:31:22 -152.942723 8.883364 BFGS: 144 11:31:22 -153.424024 8.920167 BFGS: 145 11:31:22 -153.928661 8.955510 BFGS: 146 11:31:23 -154.432150 8.990558 BFGS: 147 11:31:23 -154.943684 9.025892 BFGS: 148 11:31:23 -155.487510 9.062503 BFGS: 149 11:31:24 -155.988514 9.100733 BFGS: 150 11:31:24 -156.487861 9.137671 BFGS: 151 11:31:24 -156.991588 9.177374 BFGS: 152 11:31:25 -157.493417 9.207274 BFGS: 153 11:31:25 -157.994922 9.238954 BFGS: 154 11:31:25 -158.506383 9.268536 BFGS: 155 11:31:25 -159.011605 9.302809 BFGS: 156 11:31:25 -159.517737 9.337110 BFGS: 157 11:31:26 -160.035845 9.377354 BFGS: 158 11:31:26 -160.550884 9.407505 BFGS: 159 11:31:26 -161.065532 9.437311 BFGS: 160 11:31:27 -161.580734 9.466828 BFGS: 161 11:31:27 -162.096795 9.495971 BFGS: 162 11:31:27 -162.613754 9.524056 BFGS: 163 11:31:27 -163.131117 9.551159 BFGS: 164 11:31:28 -163.645993 9.577255 BFGS: 165 11:31:28 -164.174381 9.602794 BFGS: 166 11:31:28 -164.696929 9.628123 BFGS: 167 11:31:29 -165.205984 9.650805 BFGS: 168 11:31:29 -165.714426 9.672436 BFGS: 169 11:31:29 -166.214887 9.693188 BFGS: 170 11:31:29 -166.711111 9.712521 BFGS: 171 11:31:30 -167.203139 9.731186 BFGS: 172 11:31:30 -167.691875 9.749017 BFGS: 173 11:31:30 -168.177760 9.765831 BFGS: 174 11:31:30 -168.661401 9.781672 BFGS: 175 11:31:31 -169.143242 9.796668 BFGS: 176 11:31:31 -169.623603 9.810802 BFGS: 177 11:31:31 -170.102991 9.826015 BFGS: 178 11:31:31 -170.581522 9.838418 BFGS: 179 11:31:32 -171.059406 9.850280 BFGS: 180 11:31:32 -171.536985 9.861155 BFGS: 181 11:31:32 -172.014367 9.871062 BFGS: 182 11:31:32 -172.491814 9.880101 BFGS: 183 11:31:33 -172.969421 9.889445 BFGS: 184 11:31:33 -173.447483 9.896958 BFGS: 185 11:31:33 -173.925481 9.903322 BFGS: 186 11:31:33 -174.403949 9.908941 BFGS: 187 11:31:33 -174.882826 9.913634 BFGS: 188 11:31:34 -175.362158 9.917440 BFGS: 189 11:31:34 -175.842022 9.920423 BFGS: 190 11:31:34 -176.322384 9.922495 BFGS: 191 11:31:34 -176.803246 9.923948 BFGS: 192 11:31:35 -177.284630 9.923991 BFGS: 193 11:31:35 -177.766714 9.923300 BFGS: 194 11:31:35 -178.249273 9.922276 BFGS: 195 11:31:35 -178.732744 9.919258 BFGS: 196 11:31:35 -179.216505 9.915313 BFGS: 197 11:31:35 -179.701061 9.910457 BFGS: 198 11:31:35 -180.186150 9.905887 BFGS: 199 11:31:36 -180.671796 9.898270 BFGS: 200 11:31:36 -181.157983 9.890519 BFGS: 201 11:31:36 -181.644845 9.881869 BFGS: 202 11:31:36 -182.132171 9.871475 BFGS: 203 11:31:36 -182.620178 9.859915 BFGS: 204 11:31:36 -183.108822 9.847313 BFGS: 205 11:31:37 -183.598021 9.834195 BFGS: 206 11:31:37 -184.087462 9.819002 BFGS: 207 11:31:37 -184.577909 9.802464 BFGS: 208 11:31:37 -185.068870 9.786151 BFGS: 209 11:31:37 -185.560762 9.766932 BFGS: 210 11:31:38 -186.052908 9.746077 BFGS: 211 11:31:38 -186.545533 9.723832 BFGS: 212 11:31:38 -187.038765 9.699987 BFGS: 213 11:31:38 -187.532373 9.674327 BFGS: 214 11:31:38 -188.026499 9.647078 BFGS: 215 11:31:38 -188.520899 9.618302 BFGS: 216 11:31:39 -189.015658 9.588259 BFGS: 217 11:31:39 -189.510539 9.556244 BFGS: 218 11:31:39 -190.005551 9.522659 BFGS: 219 11:31:39 -190.500521 9.487740 BFGS: 220 11:31:39 -190.995356 9.450781 BFGS: 221 11:31:40 -191.489834 9.412391 BFGS: 222 11:31:40 -191.983867 9.372037 BFGS: 223 11:31:40 -192.477286 9.331397 BFGS: 224 11:31:40 -192.969720 9.288533 BFGS: 225 11:31:40 -193.461818 9.242972 BFGS: 226 11:31:41 -193.952183 9.195665 BFGS: 227 11:31:41 -194.441479 9.146590 BFGS: 228 11:31:41 -194.929163 9.095764 BFGS: 229 11:31:41 -195.415313 9.043120 BFGS: 230 11:31:41 -195.899615 8.988667 BFGS: 231 11:31:42 -196.382062 8.932495 BFGS: 232 11:31:42 -196.862429 8.874621 BFGS: 233 11:31:42 -197.340676 8.815016 BFGS: 234 11:31:42 -197.816662 8.753635 BFGS: 235 11:31:42 -198.290304 8.690487 BFGS: 236 11:31:43 -198.761528 8.627799 BFGS: 237 11:31:43 -199.230182 8.561456 BFGS: 238 11:31:43 -199.696765 8.493483 BFGS: 239 11:31:43 -200.160472 8.423710 BFGS: 240 11:31:43 -200.621596 8.352477 BFGS: 241 11:31:43 -201.079766 8.279596 BFGS: 242 11:31:44 -201.535280 8.206783 BFGS: 243 11:31:44 -201.988343 8.131091 BFGS: 244 11:31:44 -202.438232 8.054159 BFGS: 245 11:31:44 -202.885165 7.975785 BFGS: 246 11:31:44 -203.329300 7.896213 BFGS: 247 11:31:45 -203.770473 7.816521 BFGS: 248 11:31:45 -204.208798 7.735199 BFGS: 249 11:31:45 -204.644222 7.652801 BFGS: 250 11:31:46 -205.076987 7.569969 BFGS: 251 11:31:46 -205.506937 7.485777 BFGS: 252 11:31:46 -205.934273 7.400771 BFGS: 253 11:31:46 -206.358895 7.315055 BFGS: 254 11:31:47 -206.781008 7.228982 BFGS: 255 11:31:47 -207.200722 7.144778 BFGS: 256 11:31:47 -207.618180 7.057982 BFGS: 257 11:31:47 -208.033487 6.971278 BFGS: 258 11:31:47 -208.446707 6.886593 BFGS: 259 11:31:48 -208.858529 6.800475 BFGS: 260 11:31:48 -209.268292 6.713647 BFGS: 261 11:31:48 -209.677077 6.630091 BFGS: 262 11:31:48 -210.084394 6.543492 BFGS: 263 11:31:49 -210.491386 6.458526 BFGS: 264 11:31:49 -210.897725 6.374111 BFGS: 265 11:31:49 -211.303779 6.290236 BFGS: 266 11:31:50 -211.710127 6.206710 BFGS: 267 11:31:50 -212.117007 6.124360 BFGS: 268 11:31:50 -212.524755 6.043232 BFGS: 269 11:31:51 -212.933630 5.963232 BFGS: 270 11:31:51 -213.341469 5.882244 BFGS: 271 11:31:51 -213.748914 5.801750 BFGS: 272 11:31:52 -214.156111 5.720924 BFGS: 273 11:31:52 -214.563109 5.640472 BFGS: 274 11:31:52 -214.970197 5.559875 BFGS: 275 11:31:52 -215.377352 5.479098 BFGS: 276 11:31:53 -215.784848 5.398828 BFGS: 277 11:31:53 -216.193092 5.317856 BFGS: 278 11:31:53 -216.602413 5.238081 BFGS: 279 11:31:53 -217.011900 5.155963 BFGS: 280 11:31:53 -217.422856 5.076503 BFGS: 281 11:31:53 -217.834576 4.994400 BFGS: 282 11:31:54 -218.248394 4.915199 BFGS: 283 11:31:54 -218.663582 4.833217 BFGS: 284 11:31:54 -219.081556 4.753914 BFGS: 285 11:31:55 -219.501289 4.671145 BFGS: 286 11:31:55 -219.924800 4.592524 BFGS: 287 11:31:55 -220.350517 4.509049 BFGS: 288 11:31:56 -220.780984 4.431305 BFGS: 289 11:31:56 -221.213853 4.345429 BFGS: 290 11:31:56 -221.652754 4.270082 BFGS: 291 11:31:57 -222.093192 4.178997 BFGS: 292 11:31:57 -222.542655 4.156171 BFGS: 293 11:31:58 -222.986443 4.551520 BFGS: 294 11:31:58 -223.433684 4.886517 BFGS: 295 11:31:58 -223.863128 5.365968 BFGS: 296 11:31:59 -224.349718 5.350392 BFGS: 297 11:31:59 -224.821705 5.396054 BFGS: 298 11:31:59 -225.288810 5.414094 BFGS: 299 11:31:59 -225.750756 5.391817 BFGS: 300 11:32:00 -226.206375 5.322995 BFGS: 301 11:32:00 -226.654652 5.200379 BFGS: 302 11:32:00 -227.095663 5.034535 BFGS: 303 11:32:01 -227.528433 4.838384 BFGS: 304 11:32:01 -227.955500 4.610811 BFGS: 305 11:32:01 -228.375640 4.369827 BFGS: 306 11:32:01 -228.791083 4.112866 BFGS: 307 11:32:02 -229.200293 3.861191 BFGS: 308 11:32:02 -229.605922 3.591709 BFGS: 309 11:32:02 -230.005603 3.366614 BFGS: 310 11:32:03 -230.403183 3.139277 BFGS: 311 11:32:03 -230.793719 2.985882 BFGS: 312 11:32:03 -231.181532 2.925052 BFGS: 313 11:32:04 -231.564083 2.780752 BFGS: 314 11:32:04 -231.941419 2.721350 BFGS: 315 11:32:04 -232.316793 2.609838 BFGS: 316 11:32:05 -232.684902 2.551506 BFGS: 317 11:32:05 -233.052753 2.477043 BFGS: 318 11:32:06 -233.414385 2.431087 BFGS: 319 11:32:06 -233.773230 2.342150 BFGS: 320 11:32:06 -234.130437 2.300468 BFGS: 321 11:32:06 -234.481871 2.211910 BFGS: 322 11:32:07 -234.835674 2.165135 BFGS: 323 11:32:07 -235.183134 2.083499 BFGS: 324 11:32:07 -235.534367 2.028985 BFGS: 325 11:32:08 -235.880858 1.953248 BFGS: 326 11:32:08 -236.230286 1.891879 BFGS: 327 11:32:08 -236.577791 1.819161 BFGS: 328 11:32:09 -236.927473 1.751994 BFGS: 329 11:32:09 -237.277232 1.791524 BFGS: 330 11:32:09 -237.628221 1.794662 BFGS: 331 11:32:10 -237.981224 1.858549 BFGS: 332 11:32:10 -238.333294 1.883087 BFGS: 333 11:32:10 -238.689682 1.930416 BFGS: 334 11:32:11 -239.046178 1.997449 BFGS: 335 11:32:11 -239.412660 2.032882 BFGS: 336 11:32:11 -239.784339 2.173056 BFGS: 337 11:32:11 -240.156059 2.346092 BFGS: 338 11:32:12 -240.526717 2.537943 BFGS: 339 11:32:12 -240.905330 2.758660 BFGS: 340 11:32:12 -241.311646 3.065501 BFGS: 341 11:32:13 -241.770813 3.531575 BFGS: 342 11:32:13 -242.330647 4.366001 BFGS: 343 11:32:13 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-579.250627 1.104426 BFGS: 1686 11:37:36 -579.250685 1.104978 BFGS: 1687 11:37:36 -579.250797 1.104906 BFGS: 1688 11:37:36 -579.251077 1.103877 BFGS: 1689 11:37:36 -579.251734 1.098225 BFGS: 1690 11:37:36 -579.253379 1.081508 BFGS: 1691 11:37:36 -579.257329 1.034708 BFGS: 1692 11:37:36 -579.266281 0.918794 BFGS: 1693 11:37:37 -579.282730 0.723349 BFGS: 1694 11:37:37 -579.297753 0.571380 BFGS: 1695 11:37:37 -579.310863 0.436343 BFGS: 1696 11:37:37 -579.319669 0.423400 BFGS: 1697 11:37:37 -579.321542 0.434869 BFGS: 1698 11:37:37 -579.321831 0.426503 BFGS: 1699 11:37:37 -579.322051 0.428170 BFGS: 1700 11:37:37 -579.322093 0.429123 BFGS: 1701 11:37:38 -579.322286 0.441458 BFGS: 1702 11:37:38 -579.322392 0.466824 BFGS: 1703 11:37:38 -579.322734 0.506867 BFGS: 1704 11:37:38 -579.323388 0.521682 BFGS: 1705 11:37:38 -579.325116 0.544331 BFGS: 1706 11:37:38 -579.329122 0.592025 BFGS: 1707 11:37:39 -579.338097 0.626074 BFGS: 1708 11:37:39 -579.351519 0.580147 BFGS: 1709 11:37:39 -579.363579 0.479056 BFGS: 1710 11:37:39 -579.374042 0.364994 BFGS: 1711 11:37:39 -579.381591 0.255452 BFGS: 1712 11:37:39 -579.385526 0.134070 BFGS: 1713 11:37:39 -579.386021 0.131471 BFGS: 1714 11:37:40 -579.386092 0.130435 BFGS: 1715 11:37:40 -579.386162 0.148480 BFGS: 1716 11:37:40 -579.386166 0.147250 BFGS: 1717 11:37:40 -579.386171 0.153128 BFGS: 1718 11:37:40 -579.386172 0.152146 BFGS: 1719 11:37:40 -579.386174 0.150247 BFGS: 1720 11:37:40 -579.386178 0.148396 BFGS: 1721 11:37:41 -579.386189 0.148431 BFGS: 1722 11:37:41 -579.386216 0.159467 BFGS: 1723 11:37:41 -579.386286 0.177437 BFGS: 1724 11:37:41 -579.386463 0.204884 BFGS: 1725 11:37:42 -579.386911 0.247509 BFGS: 1726 11:37:42 -579.388034 0.308978 BFGS: 1727 11:37:42 -579.389484 0.341735 BFGS: 1728 11:37:42 -579.391169 0.351926 BFGS: 1729 11:37:43 -579.393047 0.342623 BFGS: 1730 11:37:43 -579.395022 0.315003 BFGS: 1731 11:37:43 -579.396871 0.273019 BFGS: 1732 11:37:44 -579.398535 0.216956 BFGS: 1733 11:37:44 -579.399725 0.147167 BFGS: 1734 11:37:44 -579.400150 0.133564 BFGS: 1735 11:37:44 -579.400180 0.134053 BFGS: 1736 11:37:45 -579.400208 0.133854 BFGS: 1737 11:37:45 -579.400215 0.132585 BFGS: 1738 11:37:45 -579.400225 0.133026 BFGS: 1739 11:37:45 -579.400230 0.133483 BFGS: 1740 11:37:45 -579.400232 0.133943 BFGS: 1741 11:37:46 -579.400234 0.134300 BFGS: 1742 11:37:46 -579.400236 0.134691 BFGS: 1743 11:37:46 -579.400239 0.135065 BFGS: 1744 11:37:46 -579.400247 0.135678 BFGS: 1745 11:37:47 -579.400266 0.144801 BFGS: 1746 11:37:47 -579.400319 0.166363 BFGS: 1747 11:37:47 -579.400455 0.199729 BFGS: 1748 11:37:47 -579.400819 0.252900 BFGS: 1749 11:37:47 -579.401790 0.336225 BFGS: 1750 11:37:47 -579.404344 0.466833 BFGS: 1751 11:37:47 -579.408066 0.573628 BFGS: 1752 11:37:48 -579.412096 0.624748 BFGS: 1753 11:37:48 -579.416450 0.645134 BFGS: 1754 11:37:48 -579.420972 0.645134 BFGS: 1755 11:37:48 -579.425611 0.628734 BFGS: 1756 11:37:48 -579.430240 0.599967 BFGS: 1757 11:37:48 -579.434792 0.564304 BFGS: 1758 11:37:48 -579.439193 0.517146 BFGS: 1759 11:37:49 -579.443347 0.463033 BFGS: 1760 11:37:49 -579.447177 0.402444 BFGS: 1761 11:37:49 -579.450583 0.338051 BFGS: 1762 11:37:49 -579.453547 0.279198 BFGS: 1763 11:37:49 -579.456017 0.250115 BFGS: 1764 11:37:49 -579.457887 0.228373 BFGS: 1765 11:37:49 -579.459164 0.214880 BFGS: 1766 11:37:50 -579.459831 0.211317 BFGS: 1767 11:37:50 -579.459960 0.214548 BFGS: 1768 11:37:50 -579.459980 0.214136 BFGS: 1769 11:37:50 -579.460137 0.239789 BFGS: 1770 11:37:50 -579.460346 0.269739 BFGS: 1771 11:37:50 -579.460935 0.322176 BFGS: 1772 11:37:51 -579.462317 0.387510 BFGS: 1773 11:37:51 -579.465306 0.459707 BFGS: 1774 11:37:51 -579.470620 0.524407 BFGS: 1775 11:37:51 -579.475437 0.495651 BFGS: 1776 11:37:52 -579.479939 0.398578 BFGS: 1777 11:37:52 -579.483535 0.257466 BFGS: 1778 11:37:52 -579.485531 0.081537 BFGS: 1779 11:37:52 -579.485770 0.037822 BFGS: 1780 11:37:52 -579.485790 0.026226 BFGS: 1781 11:37:53 -579.485795 0.026247 BFGS: 1782 11:37:53 -579.485796 0.026722 BFGS: 1783 11:37:53 -579.485796 0.027990 BFGS: 1784 11:37:53 -579.485797 0.028379 BFGS: 1785 11:37:53 -579.485797 0.028366 BFGS: 1786 11:37:54 -579.485797 0.028092 BFGS: 1787 11:37:54 -579.485797 0.028041 BFGS: 1788 11:37:54 -579.485797 0.027799 BFGS: 1789 11:37:54 -579.485799 0.028553 BFGS: 1790 11:37:54 -579.485802 0.030153 BFGS: 1791 11:37:55 -579.485810 0.040661 BFGS: 1792 11:37:55 -579.485833 0.058601 BFGS: 1793 11:37:55 -579.485890 0.087322 BFGS: 1794 11:37:55 -579.486040 0.133475 BFGS: 1795 11:37:56 -579.486427 0.206144 BFGS: 1796 11:37:56 -579.487414 0.318585 BFGS: 1797 11:37:56 -579.488530 0.383402 BFGS: 1798 11:37:57 -579.489797 0.421677 BFGS: 1799 11:37:57 -579.491162 0.445172 BFGS: 1800 11:37:57 -579.492575 0.460822 BFGS: 1801 11:37:58 -579.494028 0.469965 BFGS: 1802 11:37:58 -579.495544 0.471619 BFGS: 1803 11:37:58 -579.497034 0.470171 BFGS: 1804 11:37:59 -579.498530 0.465917 BFGS: 1805 11:37:59 -579.500012 0.457675 BFGS: 1806 11:37:59 -579.501462 0.447722 BFGS: 1807 11:37:59 -579.502883 0.441248 BFGS: 1808 11:38:00 -579.504293 0.430673 BFGS: 1809 11:38:00 -579.505665 0.418332 BFGS: 1810 11:38:00 -579.507006 0.404546 BFGS: 1811 11:38:00 -579.508306 0.389727 BFGS: 1812 11:38:01 -579.509565 0.374607 BFGS: 1813 11:38:01 -579.510784 0.359401 BFGS: 1814 11:38:01 -579.511987 0.344858 BFGS: 1815 11:38:01 -579.513173 0.331219 BFGS: 1816 11:38:02 -579.514370 0.318257 BFGS: 1817 11:38:02 -579.515657 0.302758 BFGS: 1818 11:38:02 -579.516932 0.287037 BFGS: 1819 11:38:02 -579.518222 0.271805 BFGS: 1820 11:38:03 -579.519566 0.254403 BFGS: 1821 11:38:03 -579.521011 0.235657 BFGS: 1822 11:38:03 -579.522575 0.215038 BFGS: 1823 11:38:03 -579.524551 0.185798 BFGS: 1824 11:38:04 -579.526730 0.151958 BFGS: 1825 11:38:04 -579.529290 0.115080 BFGS: 1826 11:38:04 -579.532360 0.085055 BFGS: 1827 11:38:05 -579.536196 0.064937 BFGS: 1828 11:38:05 -579.541041 0.068112 BFGS: 1829 11:38:05 -579.546857 0.093036 BFGS: 1830 11:38:06 -579.553484 0.143274 BFGS: 1831 11:38:06 -579.560961 0.190474 BFGS: 1832 11:38:06 -579.569290 0.235423 BFGS: 1833 11:38:07 -579.578436 0.275744 BFGS: 1834 11:38:07 -579.588242 0.310104 BFGS: 1835 11:38:07 -579.597318 0.335449 BFGS: 1836 11:38:07 -579.606131 0.354986 BFGS: 1837 11:38:08 -579.614604 0.371886 BFGS: 1838 11:38:08 -579.622697 0.385013 BFGS: 1839 11:38:08 -579.630316 0.395449 BFGS: 1840 11:38:08 -579.637694 0.402252 BFGS: 1841 11:38:08 -579.644524 0.406991 BFGS: 1842 11:38:09 -579.650949 0.406076 BFGS: 1843 11:38:09 -579.657012 0.399617 BFGS: 1844 11:38:09 -579.662765 0.388309 BFGS: 1845 11:38:09 -579.668286 0.372942 BFGS: 1846 11:38:09 -579.673689 0.353556 BFGS: 1847 11:38:09 -579.678832 0.331402 BFGS: 1848 11:38:10 -579.683969 0.305577 BFGS: 1849 11:38:10 -579.689028 0.277618 BFGS: 1850 11:38:10 -579.693973 0.274600 BFGS: 1851 11:38:11 -579.698821 0.270078 BFGS: 1852 11:38:11 -579.703461 0.271192 BFGS: 1853 11:38:11 -579.708115 0.263486 BFGS: 1854 11:38:11 -579.712456 0.263438 BFGS: 1855 11:38:12 -579.716739 0.253233 BFGS: 1856 11:38:12 -579.720729 0.250182 BFGS: 1857 11:38:12 -579.724593 0.238813 BFGS: 1858 11:38:12 -579.728095 0.234224 BFGS: 1859 11:38:13 -579.731445 0.221287 BFGS: 1860 11:38:13 -579.734448 0.214857 BFGS: 1861 11:38:13 -579.737280 0.200863 BFGS: 1862 11:38:13 -579.739769 0.193292 BFGS: 1863 11:38:14 -579.742038 0.181968 BFGS: 1864 11:38:14 -579.744060 0.179070 BFGS: 1865 11:38:14 -579.745850 0.175671 BFGS: 1866 11:38:14 -579.747428 0.171653 BFGS: 1867 11:38:15 -579.748835 0.175072 BFGS: 1868 11:38:15 -579.750065 0.182712 BFGS: 1869 11:38:15 -579.751167 0.189537 BFGS: 1870 11:38:15 -579.752128 0.191767 BFGS: 1871 11:38:15 -579.752986 0.194271 BFGS: 1872 11:38:16 -579.753750 0.192832 BFGS: 1873 11:38:16 -579.754455 0.191126 BFGS: 1874 11:38:16 -579.755106 0.186086 BFGS: 1875 11:38:16 -579.755733 0.180448 BFGS: 1876 11:38:17 -579.756337 0.172981 BFGS: 1877 11:38:17 -579.756939 0.164069 BFGS: 1878 11:38:17 -579.757533 0.157254 BFGS: 1879 11:38:17 -579.758121 0.146835 BFGS: 1880 11:38:17 -579.758696 0.137557 BFGS: 1881 11:38:17 -579.759286 0.126562 BFGS: 1882 11:38:18 -579.759881 0.117004 BFGS: 1883 11:38:18 -579.760482 0.107422 BFGS: 1884 11:38:18 -579.761087 0.098024 BFGS: 1885 11:38:18 -579.761658 0.089537 BFGS: 1886 11:38:18 -579.762164 0.084323 BFGS: 1887 11:38:18 -579.749188 0.724886 BFGS: 1888 11:38:18 -579.760427 0.357691 BFGS: 1889 11:38:19 -579.762844 0.213944 BFGS: 1890 11:38:19 -579.763816 0.130739 BFGS: 1891 11:38:19 -579.764451 0.095209 BFGS: 1892 11:38:19 -579.764991 0.093695 BFGS: 1893 11:38:19 -579.765542 0.092433 BFGS: 1894 11:38:19 -579.766071 0.108031 BFGS: 1895 11:38:20 -579.766627 0.135471 BFGS: 1896 11:38:20 -579.767175 0.161394 BFGS: 1897 11:38:20 -579.767766 0.186967 BFGS: 1898 11:38:20 -579.768349 0.211997 BFGS: 1899 11:38:20 -579.768959 0.235396 BFGS: 1900 11:38:20 -579.769606 0.258014 BFGS: 1901 11:38:21 -579.770262 0.279294 BFGS: 1902 11:38:21 -579.770950 0.299402 BFGS: 1903 11:38:21 -579.771662 0.317652 BFGS: 1904 11:38:21 -579.772401 0.335025 BFGS: 1905 11:38:21 -579.773130 0.351015 BFGS: 1906 11:38:21 -579.773875 0.367576 BFGS: 1907 11:38:21 -579.774664 0.382850 BFGS: 1908 11:38:22 -579.775490 0.396241 BFGS: 1909 11:38:22 -579.776352 0.407293 BFGS: 1910 11:38:22 -579.777223 0.416379 BFGS: 1911 11:38:22 -579.778130 0.423191 BFGS: 1912 11:38:22 -579.779039 0.427505 BFGS: 1913 11:38:22 -579.779972 0.429578 BFGS: 1914 11:38:23 -579.780915 0.428966 BFGS: 1915 11:38:23 -579.781857 0.425428 BFGS: 1916 11:38:23 -579.782800 0.419607 BFGS: 1917 11:38:23 -579.783730 0.410728 BFGS: 1918 11:38:23 -579.784639 0.400883 BFGS: 1919 11:38:23 -579.785469 0.393772 BFGS: 1920 11:38:24 -579.786362 0.383359 BFGS: 1921 11:38:24 -579.787259 0.369164 BFGS: 1922 11:38:24 -579.788154 0.352592 BFGS: 1923 11:38:24 -579.789004 0.336287 BFGS: 1924 11:38:25 -579.789900 0.315272 BFGS: 1925 11:38:25 -579.790734 0.298733 BFGS: 1926 11:38:25 -579.791554 0.280467 BFGS: 1927 11:38:25 -579.792475 0.257532 BFGS: 1928 11:38:26 -579.793336 0.229285 BFGS: 1929 11:38:26 -579.794220 0.200428 BFGS: 1930 11:38:26 -579.795074 0.163141 BFGS: 1931 11:38:26 -579.795905 0.130240 BFGS: 1932 11:38:27 -579.796742 0.083555 BFGS: 1933 11:38:27 -579.797502 0.046608 BFGS: 1934 11:38:27 -579.798040 0.045477 BFGS: 1935 11:38:27 -579.798354 0.045796 BFGS: 1936 11:38:28 -579.798669 0.040408 BFGS: 1937 11:38:28 -579.798781 0.029370 BFGS: 1938 11:38:28 -579.798808 0.011819 BFGS: 1939 11:38:29 -579.798814 0.008567 BFGS: 1940 11:38:29 -579.798817 0.006723 BFGS: 1941 11:38:29 -579.798818 0.007040 BFGS: 1942 11:38:29 -579.798818 0.004482 BFGS: 1943 11:38:30 -579.798819 0.002879 BFGS: 1944 11:38:30 -579.798819 0.001438 BFGS: 1945 11:38:30 -579.798819 0.000843 BFGS: 1946 11:38:30 -579.798819 0.000452 BFGS: 1947 11:38:31 -579.798819 0.000244 BFGS: 1948 11:38:31 -579.798819 0.000216 BFGS: 1949 11:38:31 -579.798819 0.000135 BFGS: 1950 11:38:32 -579.798819 0.000064 BFGS: 1951 11:38:32 -579.798819 0.000030 BFGS: 1952 11:38:32 -579.798819 0.000014 BFGS: 1953 11:38:32 -579.798819 0.000013 BFGS: 1954 11:38:33 -579.798819 0.000007 BFGS: 1955 11:38:33 -579.798819 0.000002 BFGS: 1956 11:38:33 -579.798819 0.000001 BFGS: 1957 11:38:33 -579.798819 0.000001 BFGS: 1958 11:38:34 -579.798819 0.000000 BFGS: 1959 11:38:34 -579.798819 0.000000 BFGS: 1960 11:38:34 -579.798819 0.000000 BFGS: 1961 11:38:34 -579.798819 0.000000 BFGS: 1962 11:38:35 -579.798819 0.000000 BFGS: 1963 11:38:35 -579.798819 0.000000 BFGS: 1964 11:38:35 -579.798819 0.000000 BFGS: 1965 11:38:36 -579.798819 0.000000 Minimization converged after 1965 steps. Maximum force component: 6.305417108105871e-09 eV/Angstrom Maximum stress component: 8.047909925895771e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.14595573e-01 3.81631898e-30 9.26589657e-02] [9.14595573e-01 5.00000000e-01 9.26589657e-02] [1.06985130e-01 1.91307200e-30 5.72998735e-02] [6.06985130e-01 5.00000000e-01 5.72998735e-02] [3.14331288e-01 2.90118842e-30 9.19300732e-01] [8.14331288e-01 5.00000000e-01 9.19300732e-01] [8.23349145e-01 2.49976613e-30 6.18039108e-01] [3.23349145e-01 5.00000000e-01 6.18039108e-01] [7.04708347e-01 5.11602893e-31 5.17977230e-01] [2.04708347e-01 5.00000000e-01 5.17977230e-01] [6.97121829e-01 1.53410689e-30 8.28803480e-01] [1.97121829e-01 5.00000000e-01 8.28803480e-01] [5.23673538e-01 4.62302340e-31 8.92474572e-01] [2.36735383e-02 5.00000000e-01 8.92474572e-01] [7.25924511e-01 1.62428655e-30 1.57745581e-01] [2.25924511e-01 5.00000000e-01 1.57745581e-01] [5.33519733e-02 2.00711149e-30 6.01710760e-01] [5.53351973e-01 5.00000000e-01 6.01710760e-01] [4.27536394e-01 1.10320953e-30 7.15486928e-01] [9.27536394e-01 5.00000000e-01 7.15486928e-01] [3.20738200e-01 1.38392443e-30 3.37310788e-01] [8.20738200e-01 5.00000000e-01 3.37310788e-01] [1.22334686e-01 5.93010213e-31 3.45958884e-01] [6.22334686e-01 5.00000000e-01 3.45958884e-01] [5.12932187e-01 2.03869191e-31 1.37794368e-01] [1.29321867e-02 5.00000000e-01 1.37794368e-01] [9.25682269e-01 3.05838876e-30 4.11500427e-01] [4.25682269e-01 5.00000000e-01 4.11500427e-01] [9.54726067e-01 8.07055319e-33 2.60814355e-01] [4.54726067e-01 5.00000000e-01 2.60814355e-01] [5.30496199e-01 1.04425940e-30 4.00771352e-01] [3.04961990e-02 5.00000000e-01 4.00771352e-01] [9.94871974e-01 1.97202213e-30 3.75363872e-01] [4.94871974e-01 5.00000000e-01 3.75363872e-01] [5.56688405e-01 4.24440919e-30 2.46264774e-01] [5.66884048e-02 5.00000000e-01 2.46264774e-01] [4.89281366e-01 1.01197719e-30 2.89588846e-01] [9.89281366e-01 5.00000000e-01 2.89588846e-01] [2.23880384e-02 5.96870042e-31 2.23663421e-01] [5.22388038e-01 5.00000000e-01 2.23663421e-01] [9.63757048e-01 1.85833260e-30 5.25832596e-01] [4.63757048e-01 5.00000000e-01 5.25832596e-01] [3.96669077e-01 1.33409753e-30 4.83410417e-01] [8.96669077e-01 5.00000000e-01 4.83410417e-01] [4.22393763e-01 2.11518672e-30 3.26771016e-01] [9.22393763e-01 5.00000000e-01 3.26771016e-01] [4.63085071e-01 1.65481430e-30 4.40184424e-01] [9.63085071e-01 5.00000000e-01 4.40184424e-01]] cellpar = Cell([[19.047669786376048, -4.096057220432157e-16, 1.9473950561321618], [2.0643304545394668e-17, 2.1954573712381467, -1.0681982230427279e-16], [0.3946524286878918, -3.113781433622984e-17, 8.274858892417893]]) forces = [[-1.22163595e-10 4.78911743e-27 -7.98485804e-10] [-1.22163595e-10 4.78911743e-27 -7.98485804e-10] [-2.79340699e-10 2.92369494e-27 1.09233903e-09] [-2.79340699e-10 2.92369494e-27 1.09233903e-09] [ 4.32085928e-11 -7.57502795e-28 -5.79890719e-11] [ 4.32085928e-11 -7.57502795e-28 -5.79890719e-11] [ 4.10008022e-10 -8.27868941e-27 -1.53745338e-10] [ 4.10008022e-10 -8.27868941e-27 -1.53745338e-10] [ 2.23491274e-10 -3.48755210e-27 -4.56458778e-10] [ 2.23491274e-10 -3.48755210e-27 -4.56458778e-10] [-1.95584096e-10 3.56505655e-27 2.12969601e-10] [-1.95584096e-10 3.56505655e-27 2.12969601e-10] [ 3.08856939e-10 -5.90467074e-27 -2.36372890e-10] [ 3.08856939e-10 -5.90467074e-27 -2.36372890e-10] [ 1.66429650e-11 3.31337169e-29 -1.40451511e-10] [ 1.66429650e-11 3.31337169e-29 -1.40451511e-10] [-1.11554524e-10 -4.22935857e-28 1.01443416e-09] [-1.11554524e-10 -4.22935857e-28 1.01443416e-09] [ 1.19610868e-10 -6.90666364e-27 1.58798671e-09] [ 1.19610868e-10 -6.90666364e-27 1.58798671e-09] [-7.16217348e-10 1.38275933e-26 4.99025277e-10] [-7.16217348e-10 1.38275933e-26 4.99025277e-10] [ 5.91123662e-11 -8.47706483e-28 -1.47899794e-10] [ 5.91123662e-11 -8.47706483e-28 -1.47899794e-10] [-8.76491949e-10 2.41201001e-26 -2.00610499e-09] [-8.76491949e-10 2.41201001e-26 -2.00610499e-09] [ 9.21146951e-10 -2.11372142e-26 5.77187840e-10] [ 9.21146951e-10 -2.11372142e-26 5.77187840e-10] [ 2.99260157e-10 -2.84354770e-27 -1.27516095e-09] [ 2.99260157e-10 -2.84354770e-27 -1.27516095e-09] [ 3.13940607e-09 -6.35649200e-26 -1.11341523e-09] [ 3.13940607e-09 -6.35649200e-26 -1.11341523e-09] [ 5.26518822e-11 1.37615843e-27 -9.06511425e-10] [ 5.26518822e-11 1.37615843e-27 -9.06511425e-10] [-2.62177829e-11 -4.86845298e-27 1.97214047e-09] [-2.62177829e-11 -4.86845298e-27 1.97214047e-09] [ 2.34021561e-09 -3.87707886e-26 -3.96096284e-09] [ 2.34021561e-09 -3.87707886e-26 -3.96096284e-09] [ 2.42213463e-09 -4.60956576e-26 -1.93013759e-09] [ 2.42213463e-09 -4.60956576e-26 -1.93013759e-09] [-6.90873526e-10 1.34027093e-26 4.57949905e-10] [-6.90873526e-10 1.34027093e-26 4.57949905e-10] [-6.30541711e-09 1.19351798e-25 5.25970060e-09] [-6.30541711e-09 1.19351798e-25 5.25970060e-09] [-2.83406174e-09 5.99760170e-26 6.22767956e-11] [-2.83406174e-09 5.99760170e-26 6.22767956e-11] [ 1.80217551e-09 -3.94790890e-26 4.47694405e-10] [ 1.80217551e-09 -3.94790890e-26 4.47694405e-10]] stress = [-8.04790993e-11 -5.16315810e-11 -7.44654996e-11 5.09336998e-27 2.58870710e-11 -5.26745734e-27] energy per atom = -12.079142061414947 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0