element(s): ['Ga'] AFLOW prototype label: A_hR22_166_ae3h Parameter names: ['a', 'c/a', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.197756', '1.8395528', '0.096066992', '0.61609773', '0.72021329', '0.020479527', '0.32195045', '0.62490148'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.82665642 0.17334358 0.26941057] [0.23324459 0.76675541 0.4869687 ] [0.89901632 0.10098368 0.42293413]] spacegroup = 166 cell = [[9.1978, 0, 0], [-4.5989, 7.9655284589285, 0], [0, 0, 16.9198]] ========================================= Step Time Energy fmax BFGS: 0 16:01:08 -262.879917 6.480397 BFGS: 1 16:01:09 -263.918131 6.502543 BFGS: 2 16:01:09 -264.958615 6.523932 BFGS: 3 16:01:10 -266.001646 6.544589 BFGS: 4 16:01:10 -267.047448 6.564529 BFGS: 5 16:01:12 -268.096207 6.583765 BFGS: 6 16:01:13 -269.148082 6.602305 BFGS: 7 16:01:14 -270.203216 6.620155 BFGS: 8 16:01:14 -271.261748 6.637321 BFGS: 9 16:01:15 -272.323819 6.653809 BFGS: 10 16:01:16 -273.389585 6.669628 BFGS: 11 16:01:17 -274.459334 6.685514 BFGS: 12 16:01:19 -275.533224 6.700031 BFGS: 13 16:01:20 -276.611494 6.713916 BFGS: 14 16:01:21 -277.692900 6.727166 BFGS: 15 16:01:22 -278.777096 6.741430 BFGS: 16 16:01:22 -279.864801 6.755163 BFGS: 17 16:01:22 -280.955970 6.766576 BFGS: 18 16:01:23 -282.050637 6.777393 BFGS: 19 16:01:23 -283.149241 6.787606 BFGS: 20 16:01:24 -284.252273 6.801127 BFGS: 21 16:01:24 -285.360241 6.816123 BFGS: 22 16:01:25 -286.473630 6.830040 BFGS: 23 16:01:25 -287.592853 6.842707 BFGS: 24 16:01:26 -288.718205 6.853942 BFGS: 25 16:01:26 -289.849894 6.864281 BFGS: 26 16:01:27 -290.988130 6.872055 BFGS: 27 16:01:27 -292.132521 6.877793 BFGS: 28 16:01:28 -293.282945 6.881274 BFGS: 29 16:01:28 -294.439512 6.882256 BFGS: 30 16:01:28 -295.603089 6.881170 BFGS: 31 16:01:28 -296.776225 6.876177 BFGS: 32 16:01:29 -297.966124 6.867633 BFGS: 33 16:01:29 -299.183451 6.854342 BFGS: 34 16:01:30 -300.423031 6.839268 BFGS: 35 16:01:30 -301.669804 6.822187 BFGS: 36 16:01:31 -302.936002 6.802745 BFGS: 37 16:01:31 -304.205840 6.792186 BFGS: 38 16:01:32 -305.487934 6.780194 BFGS: 39 16:01:32 -306.612715 6.759784 BFGS: 40 16:01:32 -307.882479 6.746541 BFGS: 41 16:01:32 -309.166058 6.732197 BFGS: 42 16:01:32 -310.451005 6.715651 BFGS: 43 16:01:33 -311.724687 6.697538 BFGS: 44 16:01:33 -312.974246 6.678553 BFGS: 45 16:01:34 -314.191448 6.659534 BFGS: 46 16:01:34 -315.377607 6.641112 BFGS: 47 16:01:34 -316.536855 6.625985 BFGS: 48 16:01:35 -317.674326 6.609734 BFGS: 49 16:01:35 -318.792417 6.594751 BFGS: 50 16:01:36 -319.894275 6.581952 BFGS: 51 16:01:36 -320.982544 6.569509 BFGS: 52 16:01:37 -322.058560 6.558235 BFGS: 53 16:01:37 -323.123640 6.548075 BFGS: 54 16:01:38 -324.178775 6.538969 BFGS: 55 16:01:38 -325.224789 6.532614 BFGS: 56 16:01:38 -326.262047 6.525441 BFGS: 57 16:01:39 -327.291256 6.519144 BFGS: 58 16:01:39 -328.312907 6.513650 BFGS: 59 16:01:39 -329.327454 6.508892 BFGS: 60 16:01:40 -330.335480 6.506262 BFGS: 61 16:01:40 -331.337368 6.504535 BFGS: 62 16:01:40 -332.333522 6.501525 BFGS: 63 16:01:40 -333.324463 6.499004 BFGS: 64 16:01:41 -334.310729 6.498338 BFGS: 65 16:01:41 -335.292877 6.496574 BFGS: 66 16:01:41 -336.271075 6.495114 BFGS: 67 16:01:41 -337.245727 6.493902 BFGS: 68 16:01:41 -338.217204 6.492884 BFGS: 69 16:01:42 -339.186032 6.492824 BFGS: 70 16:01:42 -340.152993 6.492096 BFGS: 71 16:01:42 -341.117628 6.493138 BFGS: 72 16:01:42 -342.079992 6.492457 BFGS: 73 16:01:42 -343.040537 6.501600 BFGS: 74 16:01:42 -344.000217 6.500721 BFGS: 75 16:01:42 -344.959417 6.499436 BFGS: 76 16:01:42 -345.917492 6.497866 BFGS: 77 16:01:43 -346.874370 6.495994 BFGS: 78 16:01:43 -347.830251 6.496538 BFGS: 79 16:01:43 -348.784900 6.494029 BFGS: 80 16:01:43 -349.738135 6.491187 BFGS: 81 16:01:44 -350.689900 6.488001 BFGS: 82 16:01:44 -351.640343 6.486415 BFGS: 83 16:01:44 -352.589745 6.482432 BFGS: 84 16:01:44 -353.537497 6.478146 BFGS: 85 16:01:45 -354.483649 6.474409 BFGS: 86 16:01:45 -355.428058 6.469362 BFGS: 87 16:01:45 -356.370864 6.463953 BFGS: 88 16:01:45 -357.312109 6.459023 BFGS: 89 16:01:45 -358.251672 6.452883 BFGS: 90 16:01:46 -359.189652 6.446347 BFGS: 91 16:01:46 -360.126069 6.439417 BFGS: 92 16:01:46 -361.060948 6.432093 BFGS: 93 16:01:46 -361.994429 6.425738 BFGS: 94 16:01:46 -362.926582 6.417732 BFGS: 95 16:01:46 -363.857290 6.409246 BFGS: 96 16:01:46 -364.786601 6.400336 BFGS: 97 16:01:46 -365.714538 6.391012 BFGS: 98 16:01:46 -366.641135 6.381275 BFGS: 99 16:01:46 -367.566486 6.372948 BFGS: 100 16:01:46 -368.490370 6.362372 BFGS: 101 16:01:47 -369.413085 6.351354 BFGS: 102 16:01:47 -370.334640 6.339908 BFGS: 103 16:01:47 -371.255064 6.328033 BFGS: 104 16:01:47 -372.174392 6.315725 BFGS: 105 16:01:48 -373.092659 6.302979 BFGS: 106 16:01:48 -374.009899 6.289791 BFGS: 107 16:01:48 -374.926145 6.276156 BFGS: 108 16:01:48 -375.841717 6.265238 BFGS: 109 16:01:48 -376.756402 6.251451 BFGS: 110 16:01:48 -377.670342 6.236378 BFGS: 111 16:01:48 -378.583443 6.220894 BFGS: 112 16:01:48 -379.495867 6.205715 BFGS: 113 16:01:48 -380.407485 6.190065 BFGS: 114 16:01:48 -381.318707 6.173086 BFGS: 115 16:01:49 -382.229375 6.157457 BFGS: 116 16:01:49 -383.139646 6.139603 BFGS: 117 16:01:49 -384.049012 6.121244 BFGS: 118 16:01:49 -384.957591 6.102366 BFGS: 119 16:01:49 -385.865413 6.082969 BFGS: 120 16:01:49 -386.772494 6.063046 BFGS: 121 16:01:50 -387.678934 6.045561 BFGS: 122 16:01:50 -388.584942 6.027019 BFGS: 123 16:01:50 -389.490538 6.007286 BFGS: 124 16:01:50 -390.395336 5.985222 BFGS: 125 16:01:50 -391.299422 5.964332 BFGS: 126 16:01:50 -392.202851 5.941099 BFGS: 127 16:01:50 -393.105546 5.917293 BFGS: 128 16:01:50 -394.007537 5.892904 BFGS: 129 16:01:51 -394.908823 5.867924 BFGS: 130 16:01:51 -395.809395 5.842341 BFGS: 131 16:01:51 -396.709323 5.816285 BFGS: 132 16:01:51 -397.608671 5.791338 BFGS: 133 16:01:51 -398.507336 5.763883 BFGS: 134 16:01:51 -399.405252 5.737040 BFGS: 135 16:01:51 -400.302598 5.708190 BFGS: 136 16:01:52 -401.199190 5.678764 BFGS: 137 16:01:52 -402.094974 5.648656 BFGS: 138 16:01:52 -402.990111 5.619278 BFGS: 139 16:01:52 -403.884321 5.587872 BFGS: 140 16:01:52 -404.777749 5.557560 BFGS: 141 16:01:52 -405.670391 5.524636 BFGS: 142 16:01:53 -406.562073 5.491004 BFGS: 143 16:01:53 -407.452833 5.458459 BFGS: 144 16:01:53 -408.342731 5.423285 BFGS: 145 16:01:53 -409.231653 5.387765 BFGS: 146 16:01:53 -410.119576 5.351085 BFGS: 147 16:01:53 -411.006714 5.313517 BFGS: 148 16:01:53 -411.892705 5.275101 BFGS: 149 16:01:53 -412.777660 5.236267 BFGS: 150 16:01:54 -413.661430 5.196194 BFGS: 151 16:01:54 -414.544041 5.155192 BFGS: 152 16:01:54 -415.423821 5.113370 BFGS: 153 16:01:54 -416.299978 5.070741 BFGS: 154 16:01:54 -417.172457 5.028773 BFGS: 155 16:01:54 -418.041645 4.984373 BFGS: 156 16:01:54 -418.906584 4.940355 BFGS: 157 16:01:54 -419.767471 4.896342 BFGS: 158 16:01:54 -420.623642 4.849598 BFGS: 159 16:01:55 -421.475995 4.803763 BFGS: 160 16:01:55 -422.324278 4.755289 BFGS: 161 16:01:55 -423.168112 4.706036 BFGS: 162 16:01:55 -424.007444 4.655918 BFGS: 163 16:01:55 -424.842155 4.604969 BFGS: 164 16:01:55 -425.672158 4.613325 BFGS: 165 16:01:55 -426.497399 4.659679 BFGS: 166 16:01:55 -427.317791 4.705419 BFGS: 167 16:01:56 -428.133249 4.750411 BFGS: 168 16:01:56 -428.943651 4.794743 BFGS: 169 16:01:56 -429.749151 4.838344 BFGS: 170 16:01:56 -430.549306 4.881221 BFGS: 171 16:01:56 -431.344023 4.923338 BFGS: 172 16:01:56 -432.133200 4.964666 BFGS: 173 16:01:57 -432.916757 5.005191 BFGS: 174 16:01:57 -433.694755 5.044805 BFGS: 175 16:01:57 -434.466914 5.084173 BFGS: 176 16:01:58 -435.232662 5.122335 BFGS: 177 16:01:58 -435.992595 5.159336 BFGS: 178 16:01:58 -436.746328 5.194864 BFGS: 179 16:01:58 -437.493642 5.230268 BFGS: 180 16:01:59 -438.234783 5.264526 BFGS: 181 16:01:59 -438.969150 5.297864 BFGS: 182 16:01:59 -439.697131 5.330027 BFGS: 183 16:01:59 -440.418407 5.361267 BFGS: 184 16:01:59 -441.133324 5.391494 BFGS: 185 16:01:59 -441.841745 5.420574 BFGS: 186 16:01:59 -442.542743 5.448927 BFGS: 187 16:02:00 -443.236986 5.476311 BFGS: 188 16:02:00 -443.925018 5.501780 BFGS: 189 16:02:00 -444.605421 5.527855 BFGS: 190 16:02:00 -445.278948 5.551065 BFGS: 191 16:02:01 -445.944740 5.573697 BFGS: 192 16:02:01 -446.603601 5.594249 BFGS: 193 16:02:01 -447.254349 5.614239 BFGS: 194 16:02:01 -447.897999 5.632125 BFGS: 195 16:02:01 -448.533270 5.649555 BFGS: 196 16:02:01 -449.161617 5.664545 BFGS: 197 16:02:01 -449.781289 5.679691 BFGS: 198 16:02:01 -450.394152 5.691537 BFGS: 199 16:02:01 -450.997788 5.703777 BFGS: 200 16:02:01 -451.594613 5.712586 BFGS: 201 16:02:01 -452.182009 5.721890 BFGS: 202 16:02:01 -452.762364 5.727786 BFGS: 203 16:02:01 -453.333492 5.733195 BFGS: 204 16:02:01 -453.897150 5.735734 BFGS: 205 16:02:01 -454.451822 5.737795 BFGS: 206 16:02:01 -454.998095 5.737977 BFGS: 207 16:02:01 -455.535680 5.736726 BFGS: 208 16:02:02 -456.065143 5.733467 BFGS: 209 16:02:02 -456.586191 5.728346 BFGS: 210 16:02:02 -457.098780 5.721652 BFGS: 211 16:02:02 -457.602756 5.713345 BFGS: 212 16:02:02 -458.098330 5.702876 BFGS: 213 16:02:02 -458.585230 5.690613 BFGS: 214 16:02:02 -459.063631 5.676248 BFGS: 215 16:02:02 -459.533332 5.660012 BFGS: 216 16:02:02 -459.994518 5.641584 BFGS: 217 16:02:02 -460.447139 5.620395 BFGS: 218 16:02:02 -460.891145 5.597437 BFGS: 219 16:02:02 -461.326269 5.573326 BFGS: 220 16:02:02 -461.753109 5.546079 BFGS: 221 16:02:02 -462.171193 5.517366 BFGS: 222 16:02:02 -462.581019 5.485603 BFGS: 223 16:02:02 -462.982204 5.452153 BFGS: 224 16:02:02 -463.375142 5.415709 BFGS: 225 16:02:03 -463.759572 5.377256 BFGS: 226 16:02:03 -464.135972 5.336421 BFGS: 227 16:02:03 -464.504153 5.292685 BFGS: 228 16:02:03 -464.863889 5.247145 BFGS: 229 16:02:03 -465.215670 5.197689 BFGS: 230 16:02:03 -465.559315 5.146631 BFGS: 231 16:02:03 -465.895025 5.091756 BFGS: 232 16:02:03 -466.222840 5.034931 BFGS: 233 16:02:03 -466.542801 4.974497 BFGS: 234 16:02:03 -466.855160 4.911574 BFGS: 235 16:02:03 -467.159777 4.845434 BFGS: 236 16:02:03 -467.457117 4.776081 BFGS: 237 16:02:03 -467.746919 4.703983 BFGS: 238 16:02:03 -468.029801 4.628246 BFGS: 239 16:02:03 -468.305511 4.549572 BFGS: 240 16:02:03 -468.574573 4.466863 BFGS: 241 16:02:03 -468.836820 4.381457 BFGS: 242 16:02:03 -469.092818 4.291495 BFGS: 243 16:02:04 -469.342419 4.198999 BFGS: 244 16:02:04 -469.586378 4.101445 BFGS: 245 16:02:04 -469.824210 4.001581 BFGS: 246 16:02:04 -470.056750 3.896322 BFGS: 247 16:02:04 -470.283928 3.789242 BFGS: 248 16:02:04 -470.506205 3.676389 BFGS: 249 16:02:04 -470.723798 3.561153 BFGS: 250 16:02:04 -470.937183 3.440049 BFGS: 251 16:02:04 -471.146655 3.315665 BFGS: 252 16:02:04 -471.352537 3.186134 BFGS: 253 16:02:04 -471.555352 3.051316 BFGS: 254 16:02:04 -471.755423 2.912459 BFGS: 255 16:02:04 -471.953330 2.767818 BFGS: 256 16:02:04 -472.149412 2.619242 BFGS: 257 16:02:05 -472.344377 2.617241 BFGS: 258 16:02:05 -472.538553 2.650148 BFGS: 259 16:02:05 -472.732810 2.676327 BFGS: 260 16:02:06 -472.927440 2.696109 BFGS: 261 16:02:06 -473.123563 2.707811 BFGS: 262 16:02:06 -473.321237 2.711669 BFGS: 263 16:02:06 -473.522026 2.706078 BFGS: 264 16:02:07 -473.725843 2.690209 BFGS: 265 16:02:07 -473.934711 2.661646 BFGS: 266 16:02:07 -474.147785 2.621171 BFGS: 267 16:02:07 -474.368116 2.565607 BFGS: 268 16:02:07 -474.594809 2.492269 BFGS: 269 16:02:08 -474.815157 2.405042 BFGS: 270 16:02:08 -475.016341 2.309510 BFGS: 271 16:02:08 -475.201489 2.208535 BFGS: 272 16:02:08 -475.374521 2.099362 BFGS: 273 16:02:09 -475.536590 1.985649 BFGS: 274 16:02:09 -475.689792 1.867023 BFGS: 275 16:02:09 -475.834183 1.744693 BFGS: 276 16:02:09 -475.970597 1.618056 BFGS: 277 16:02:09 -476.098746 1.489630 BFGS: 278 16:02:09 -476.218798 1.359055 BFGS: 279 16:02:09 -476.330579 1.229865 BFGS: 280 16:02:10 -476.433681 1.096073 BFGS: 281 16:02:10 -476.527761 0.962354 BFGS: 282 16:02:10 -476.612652 0.894410 BFGS: 283 16:02:10 -476.688159 0.884098 BFGS: 284 16:02:10 -476.754352 0.864171 BFGS: 285 16:02:10 -476.811305 0.836321 BFGS: 286 16:02:10 -476.859547 0.800664 BFGS: 287 16:02:10 -476.899860 0.880804 BFGS: 288 16:02:11 -476.933602 0.988325 BFGS: 289 16:02:11 -476.962971 1.091074 BFGS: 290 16:02:11 -476.991595 1.183041 BFGS: 291 16:02:11 -477.024183 1.259558 BFGS: 292 16:02:11 -477.065162 1.317591 BFGS: 293 16:02:11 -477.112792 1.346950 BFGS: 294 16:02:11 -477.159048 1.352018 BFGS: 295 16:02:11 -477.204912 1.345232 BFGS: 296 16:02:12 -477.250396 1.327011 BFGS: 297 16:02:12 -477.295418 1.302473 BFGS: 298 16:02:12 -477.339854 1.273788 BFGS: 299 16:02:12 -477.383596 1.242068 BFGS: 300 16:02:12 -477.426595 1.210203 BFGS: 301 16:02:12 -477.468790 1.174793 BFGS: 302 16:02:12 -477.510080 1.138015 BFGS: 303 16:02:13 -477.550410 1.100234 BFGS: 304 16:02:13 -477.589841 1.064949 BFGS: 305 16:02:13 -477.628152 1.025462 BFGS: 306 16:02:13 -477.665426 0.987428 BFGS: 307 16:02:13 -477.701560 0.945948 BFGS: 308 16:02:13 -477.736340 0.905241 BFGS: 309 16:02:13 -477.769944 0.863620 BFGS: 310 16:02:14 -477.802429 0.824534 BFGS: 311 16:02:14 -477.833501 0.781734 BFGS: 312 16:02:14 -477.863209 0.738004 BFGS: 313 16:02:14 -477.891650 0.696809 BFGS: 314 16:02:14 -477.918429 0.652205 BFGS: 315 16:02:14 -477.943672 0.606334 BFGS: 316 16:02:15 -477.967302 0.559706 BFGS: 317 16:02:15 -477.989242 0.512028 BFGS: 318 16:02:15 -478.009418 0.463534 BFGS: 319 16:02:15 -478.027786 0.415227 BFGS: 320 16:02:15 -478.044286 0.364385 BFGS: 321 16:02:15 -478.058714 0.313839 BFGS: 322 16:02:15 -478.071130 0.262220 BFGS: 323 16:02:16 -478.081452 0.209459 BFGS: 324 16:02:16 -478.089602 0.155497 BFGS: 325 16:02:16 -478.095477 0.101722 BFGS: 326 16:02:16 -478.099025 0.046220 BFGS: 327 16:02:17 -478.100136 0.013764 BFGS: 328 16:02:17 -478.100153 0.011286 BFGS: 329 16:02:17 -478.100178 0.002725 BFGS: 330 16:02:17 -478.100179 0.001375 BFGS: 331 16:02:17 -478.100180 0.000927 BFGS: 332 16:02:17 -478.100181 0.000133 BFGS: 333 16:02:17 -478.100181 0.000027 BFGS: 334 16:02:17 -478.100181 0.000012 BFGS: 335 16:02:17 -478.100181 0.000007 BFGS: 336 16:02:17 -478.100181 0.000001 BFGS: 337 16:02:17 -478.100181 0.000001 BFGS: 338 16:02:17 -478.100181 0.000001 BFGS: 339 16:02:17 -478.100181 0.000000 BFGS: 340 16:02:18 -478.100181 0.000000 BFGS: 341 16:02:18 -478.100181 0.000000 BFGS: 342 16:02:18 -478.100181 0.000000 BFGS: 343 16:02:18 -478.100181 0.000000 BFGS: 344 16:02:19 -478.100181 0.000000 BFGS: 345 16:02:19 -478.100181 0.000000 BFGS: 346 16:02:19 -478.100181 0.000000 BFGS: 347 16:02:19 -478.100181 0.000000 BFGS: 348 16:02:19 -478.100181 0.000000 BFGS: 349 16:02:19 -478.100181 0.000000 BFGS: 350 16:02:19 -478.100181 0.000000 BFGS: 351 16:02:19 -478.100181 0.000000 BFGS: 352 16:02:19 -478.100181 0.000000 BFGS: 353 16:02:19 -478.100181 0.000000 Minimization converged after 353 steps. Maximum force component: 8.634931197948105e-09 eV/Angstrom Maximum stress component: 1.1532910661787024e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[2.05432527e-32 0.00000000e+00 3.52659172e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 0.00000000e+00 3.93745678e-32] [1.00000000e+00 5.00000000e-01 3.93745678e-32] [5.00000000e-01 5.00000000e-01 4.07441179e-32] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.26049834e-01 1.73950166e-01 2.66035380e-01] [8.26049834e-01 6.52099668e-01 2.66035380e-01] [3.47900332e-01 1.73950166e-01 2.66035380e-01] [1.73950166e-01 8.26049834e-01 7.33964620e-01] [6.52099668e-01 8.26049834e-01 7.33964620e-01] [1.73950166e-01 3.47900332e-01 7.33964620e-01] [4.92716501e-01 5.07283499e-01 5.99368713e-01] [4.92716501e-01 9.85433002e-01 5.99368713e-01] [1.45669985e-02 5.07283499e-01 5.99368713e-01] [8.40616833e-01 1.59383167e-01 6.72979537e-02] [3.18766335e-01 1.59383167e-01 6.72979537e-02] [8.40616833e-01 6.81233665e-01 6.72979537e-02] [1.59383167e-01 8.40616833e-01 9.32702046e-01] [1.59383167e-01 3.18766335e-01 9.32702046e-01] [6.81233665e-01 8.40616833e-01 9.32702046e-01] [5.07283499e-01 4.92716501e-01 4.00631287e-01] [9.85433002e-01 4.92716501e-01 4.00631287e-01] [5.07283499e-01 1.45669985e-02 4.00631287e-01] [2.37560872e-01 7.62439128e-01 4.91984768e-01] [2.37560872e-01 4.75121745e-01 4.91984768e-01] [5.24878255e-01 7.62439128e-01 4.91984768e-01] [7.62439128e-01 2.37560872e-01 5.08015232e-01] [4.75121745e-01 2.37560872e-01 5.08015232e-01] [7.62439128e-01 5.24878255e-01 5.08015232e-01] [9.04227539e-01 9.57724608e-02 8.25318101e-01] [9.04227539e-01 8.08455078e-01 8.25318101e-01] [1.91544922e-01 9.57724608e-02 8.25318101e-01] [4.29105794e-01 5.70894206e-01 8.41348566e-01] [1.41788412e-01 5.70894206e-01 8.41348566e-01] [4.29105794e-01 8.58211588e-01 8.41348566e-01] [5.70894206e-01 4.29105794e-01 1.58651434e-01] [5.70894206e-01 1.41788412e-01 1.58651434e-01] [8.58211588e-01 4.29105794e-01 1.58651434e-01] [9.57724608e-02 9.04227539e-01 1.74681899e-01] [8.08455078e-01 9.04227539e-01 1.74681899e-01] [9.57724608e-02 1.91544922e-01 1.74681899e-01] [9.03288965e-01 9.67110346e-02 4.24313774e-01] [9.03288965e-01 8.06577931e-01 4.24313774e-01] [1.93422069e-01 9.67110346e-02 4.24313774e-01] [9.67110346e-02 9.03288965e-01 5.75686226e-01] [8.06577931e-01 9.03288965e-01 5.75686226e-01] [9.67110346e-02 1.93422069e-01 5.75686226e-01] [5.69955632e-01 4.30044368e-01 7.57647108e-01] [5.69955632e-01 1.39911264e-01 7.57647108e-01] [8.60088736e-01 4.30044368e-01 7.57647108e-01] [7.63377701e-01 2.36622299e-01 9.09019559e-01] [4.73244598e-01 2.36622299e-01 9.09019559e-01] [7.63377701e-01 5.26755402e-01 9.09019559e-01] [2.36622299e-01 7.63377701e-01 9.09804411e-02] [2.36622299e-01 4.73244598e-01 9.09804411e-02] [5.26755402e-01 7.63377701e-01 9.09804411e-02] [4.30044368e-01 5.69955632e-01 2.42352892e-01] [1.39911264e-01 5.69955632e-01 2.42352892e-01] [4.30044368e-01 8.60088736e-01 2.42352892e-01]] cellpar = Cell([[7.977582613106825, 6.794807094501038e-17, -4.721517930956848e-31], [-3.9887913065534124, 6.908789203739518, -8.927699742078216e-31], [-9.412032922751843e-31, -1.9085706060507248e-30, 13.009088243612775]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.80055531e-29 9.99180179e-30 6.84157409e-30] [-9.78942695e-30 2.42225498e-30 1.36831482e-29] [-8.04131500e-30 1.21112749e-29 2.28052470e-29] [ 2.44735674e-29 1.21112749e-30 9.12209878e-30] [ 2.93682809e-29 -1.21112749e-29 9.12209878e-30] [ 1.04886717e-29 -1.69557849e-29 9.12209878e-30] [-1.67818748e-29 9.68901992e-30 6.84157409e-30] [-6.99244782e-30 2.42225498e-30 1.36831482e-29] [-6.99244782e-30 1.21112749e-29 2.28052470e-29] [ 1.90669005e-09 -1.10082801e-09 -4.59357044e-09] [ 9.06947345e-26 2.20165602e-09 -4.59357044e-09] [-1.90669005e-09 -1.10082801e-09 -4.59357044e-09] [-1.90669005e-09 1.10082801e-09 4.59357044e-09] [ 1.90669005e-09 1.10082801e-09 4.59357044e-09] [-5.03126089e-25 -2.20165602e-09 4.59357044e-09] [ 1.90669005e-09 -1.10082801e-09 -4.59357044e-09] [ 7.09921242e-25 2.20165602e-09 -4.59357044e-09] [-1.90669005e-09 -1.10082801e-09 -4.59357044e-09] [-1.90669005e-09 1.10082801e-09 4.59357044e-09] [ 1.90669005e-09 1.10082801e-09 4.59357044e-09] [-2.97489888e-25 -2.20165602e-09 4.59357044e-09] [ 1.90669005e-09 -1.10082801e-09 -4.59357044e-09] [-3.22895572e-25 2.20165602e-09 -4.59357044e-09] [-1.90669005e-09 -1.10082801e-09 -4.59357044e-09] [-1.90669005e-09 1.10082801e-09 4.59357044e-09] [ 1.90669005e-09 1.10082801e-09 4.59357044e-09] [ 1.16100419e-25 -2.20165602e-09 4.59357044e-09] [-4.44598780e-10 2.56689225e-10 -8.00863117e-09] [ 5.90945770e-26 -5.13378451e-10 -8.00863117e-09] [ 4.44598780e-10 2.56689225e-10 -8.00863117e-09] [ 4.44598780e-10 -2.56689225e-10 8.00863117e-09] [-4.44598780e-10 -2.56689225e-10 8.00863117e-09] [-1.10648496e-25 5.13378451e-10 8.00863117e-09] [-4.44598780e-10 2.56689225e-10 -8.00863117e-09] [ 5.89497080e-26 -5.13378451e-10 -8.00863117e-09] [ 4.44598780e-10 2.56689225e-10 -8.00863117e-09] [ 4.44598780e-10 -2.56689225e-10 8.00863117e-09] [-4.44598780e-10 -2.56689225e-10 8.00863117e-09] [ 4.41581306e-26 5.13378451e-10 8.00863117e-09] [-4.44598780e-10 2.56689225e-10 -8.00863117e-09] [ 5.90945770e-26 -5.13378451e-10 -8.00863117e-09] [ 4.44598780e-10 2.56689225e-10 -8.00863117e-09] [ 4.44598780e-10 -2.56689225e-10 8.00863117e-09] [-4.44598780e-10 -2.56689225e-10 8.00863117e-09] [-1.10648496e-25 5.13378451e-10 8.00863117e-09] [ 5.37133491e-09 -3.10114166e-09 8.63493120e-09] [ 1.92718247e-25 6.20228332e-09 8.63493120e-09] [-5.37133491e-09 -3.10114166e-09 8.63493120e-09] [-5.37133491e-09 3.10114166e-09 -8.63493120e-09] [ 5.37133491e-09 3.10114166e-09 -8.63493120e-09] [-1.01758096e-24 -6.20228332e-09 -8.63493120e-09] [ 5.37133491e-09 -3.10114166e-09 8.63493120e-09] [ 1.84476157e-24 6.20228332e-09 8.63493120e-09] [-5.37133491e-09 -3.10114166e-09 8.63493120e-09] [-5.37133491e-09 3.10114166e-09 -8.63493120e-09] [ 5.37133491e-09 3.10114166e-09 -8.63493120e-09] [-1.01989886e-24 -6.20228332e-09 -8.63493120e-09] [ 5.37133491e-09 -3.10114166e-09 8.63493120e-09] [ 1.01989886e-24 6.20228332e-09 8.63493120e-09] [-5.37133491e-09 -3.10114166e-09 8.63493120e-09] [-5.37133491e-09 3.10114166e-09 -8.63493120e-09] [ 5.37133491e-09 3.10114166e-09 -8.63493120e-09] [-1.92718247e-25 -6.20228332e-09 -8.63493120e-09]] stress = [ 3.49184535e-11 3.49184535e-11 1.15329107e-10 9.61379135e-41 3.43528635e-41 -1.79869401e-26] energy per atom = -7.243942129871248 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0