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 15:52:35 -262.879917 6.4804 BFGS: 1 15:52:36 -263.918131 6.5025 BFGS: 2 15:52:36 -264.958615 6.5239 BFGS: 3 15:52:36 -266.001646 6.5446 BFGS: 4 15:52:36 -267.047448 6.5645 BFGS: 5 15:52:36 -268.096207 6.5838 BFGS: 6 15:52:36 -269.148082 6.6023 BFGS: 7 15:52:36 -270.203216 6.6202 BFGS: 8 15:52:36 -271.261748 6.6373 BFGS: 9 15:52:36 -272.323819 6.6538 BFGS: 10 15:52:36 -273.389585 6.6696 BFGS: 11 15:52:36 -274.459334 6.6855 BFGS: 12 15:52:36 -275.533224 6.7000 BFGS: 13 15:52:36 -276.611494 6.7139 BFGS: 14 15:52:36 -277.692900 6.7272 BFGS: 15 15:52:36 -278.777096 6.7414 BFGS: 16 15:52:36 -279.864801 6.7552 BFGS: 17 15:52:36 -280.955970 6.7666 BFGS: 18 15:52:36 -282.050637 6.7774 BFGS: 19 15:52:36 -283.149241 6.7876 BFGS: 20 15:52:36 -284.252273 6.8011 BFGS: 21 15:52:36 -285.360241 6.8161 BFGS: 22 15:52:36 -286.473630 6.8300 BFGS: 23 15:52:36 -287.592853 6.8427 BFGS: 24 15:52:36 -288.718205 6.8539 BFGS: 25 15:52:37 -289.849894 6.8643 BFGS: 26 15:52:37 -290.988130 6.8721 BFGS: 27 15:52:37 -292.132521 6.8778 BFGS: 28 15:52:37 -293.282945 6.8813 BFGS: 29 15:52:37 -294.439512 6.8823 BFGS: 30 15:52:37 -295.603089 6.8812 BFGS: 31 15:52:37 -296.776225 6.8762 BFGS: 32 15:52:37 -297.966124 6.8676 BFGS: 33 15:52:37 -299.183451 6.8543 BFGS: 34 15:52:37 -300.423031 6.8393 BFGS: 35 15:52:37 -301.669804 6.8222 BFGS: 36 15:52:37 -302.936002 6.8027 BFGS: 37 15:52:37 -304.205840 6.7922 BFGS: 38 15:52:37 -305.487934 6.7802 BFGS: 39 15:52:37 -306.612715 6.7598 BFGS: 40 15:52:37 -307.882479 6.7465 BFGS: 41 15:52:37 -309.166058 6.7322 BFGS: 42 15:52:37 -310.451005 6.7157 BFGS: 43 15:52:38 -311.724687 6.6975 BFGS: 44 15:52:38 -312.974246 6.6786 BFGS: 45 15:52:38 -314.191448 6.6595 BFGS: 46 15:52:38 -315.377607 6.6411 BFGS: 47 15:52:38 -316.536855 6.6260 BFGS: 48 15:52:38 -317.674326 6.6097 BFGS: 49 15:52:38 -318.792417 6.5948 BFGS: 50 15:52:38 -319.894275 6.5820 BFGS: 51 15:52:38 -320.982544 6.5695 BFGS: 52 15:52:38 -322.058560 6.5582 BFGS: 53 15:52:38 -323.123640 6.5481 BFGS: 54 15:52:38 -324.178775 6.5390 BFGS: 55 15:52:38 -325.224789 6.5326 BFGS: 56 15:52:38 -326.262047 6.5254 BFGS: 57 15:52:38 -327.291256 6.5191 BFGS: 58 15:52:38 -328.312907 6.5136 BFGS: 59 15:52:38 -329.327454 6.5089 BFGS: 60 15:52:39 -330.335480 6.5063 BFGS: 61 15:52:39 -331.337368 6.5045 BFGS: 62 15:52:39 -332.333522 6.5015 BFGS: 63 15:52:39 -333.324463 6.4990 BFGS: 64 15:52:39 -334.310729 6.4983 BFGS: 65 15:52:39 -335.292877 6.4966 BFGS: 66 15:52:39 -336.271075 6.4951 BFGS: 67 15:52:39 -337.245727 6.4939 BFGS: 68 15:52:39 -338.217204 6.4929 BFGS: 69 15:52:39 -339.186032 6.4928 BFGS: 70 15:52:39 -340.152993 6.4921 BFGS: 71 15:52:39 -341.117628 6.4931 BFGS: 72 15:52:39 -342.079992 6.4925 BFGS: 73 15:52:39 -343.040537 6.5016 BFGS: 74 15:52:39 -344.000217 6.5007 BFGS: 75 15:52:39 -344.959417 6.4994 BFGS: 76 15:52:39 -345.917492 6.4979 BFGS: 77 15:52:39 -346.874370 6.4960 BFGS: 78 15:52:40 -347.830251 6.4965 BFGS: 79 15:52:40 -348.784900 6.4940 BFGS: 80 15:52:40 -349.738135 6.4912 BFGS: 81 15:52:40 -350.689900 6.4880 BFGS: 82 15:52:40 -351.640343 6.4864 BFGS: 83 15:52:40 -352.589745 6.4824 BFGS: 84 15:52:40 -353.537497 6.4781 BFGS: 85 15:52:40 -354.483649 6.4744 BFGS: 86 15:52:40 -355.428058 6.4694 BFGS: 87 15:52:40 -356.370864 6.4640 BFGS: 88 15:52:40 -357.312109 6.4590 BFGS: 89 15:52:40 -358.251672 6.4529 BFGS: 90 15:52:40 -359.189652 6.4463 BFGS: 91 15:52:41 -360.126069 6.4394 BFGS: 92 15:52:41 -361.060948 6.4321 BFGS: 93 15:52:41 -361.994429 6.4257 BFGS: 94 15:52:41 -362.926582 6.4177 BFGS: 95 15:52:41 -363.857290 6.4092 BFGS: 96 15:52:41 -364.786601 6.4003 BFGS: 97 15:52:41 -365.714538 6.3910 BFGS: 98 15:52:41 -366.641135 6.3813 BFGS: 99 15:52:41 -367.566486 6.3729 BFGS: 100 15:52:41 -368.490370 6.3624 BFGS: 101 15:52:41 -369.413085 6.3514 BFGS: 102 15:52:41 -370.334640 6.3399 BFGS: 103 15:52:41 -371.255064 6.3280 BFGS: 104 15:52:41 -372.174392 6.3157 BFGS: 105 15:52:41 -373.092659 6.3030 BFGS: 106 15:52:41 -374.009899 6.2898 BFGS: 107 15:52:41 -374.926145 6.2762 BFGS: 108 15:52:41 -375.841717 6.2652 BFGS: 109 15:52:41 -376.756402 6.2515 BFGS: 110 15:52:42 -377.670342 6.2364 BFGS: 111 15:52:42 -378.583443 6.2209 BFGS: 112 15:52:42 -379.495867 6.2057 BFGS: 113 15:52:42 -380.407485 6.1901 BFGS: 114 15:52:42 -381.318707 6.1731 BFGS: 115 15:52:42 -382.229375 6.1575 BFGS: 116 15:52:42 -383.139646 6.1396 BFGS: 117 15:52:42 -384.049012 6.1212 BFGS: 118 15:52:42 -384.957591 6.1024 BFGS: 119 15:52:42 -385.865413 6.0830 BFGS: 120 15:52:42 -386.772494 6.0630 BFGS: 121 15:52:42 -387.678934 6.0456 BFGS: 122 15:52:42 -388.584942 6.0270 BFGS: 123 15:52:42 -389.490538 6.0073 BFGS: 124 15:52:42 -390.395336 5.9852 BFGS: 125 15:52:42 -391.299422 5.9643 BFGS: 126 15:52:42 -392.202851 5.9411 BFGS: 127 15:52:42 -393.105546 5.9173 BFGS: 128 15:52:42 -394.007537 5.8929 BFGS: 129 15:52:43 -394.908823 5.8679 BFGS: 130 15:52:43 -395.809395 5.8423 BFGS: 131 15:52:43 -396.709323 5.8163 BFGS: 132 15:52:43 -397.608671 5.7913 BFGS: 133 15:52:43 -398.507336 5.7639 BFGS: 134 15:52:43 -399.405252 5.7370 BFGS: 135 15:52:43 -400.302598 5.7082 BFGS: 136 15:52:43 -401.199190 5.6788 BFGS: 137 15:52:43 -402.094974 5.6487 BFGS: 138 15:52:43 -402.990111 5.6193 BFGS: 139 15:52:43 -403.884321 5.5879 BFGS: 140 15:52:43 -404.777749 5.5576 BFGS: 141 15:52:43 -405.670391 5.5246 BFGS: 142 15:52:43 -406.562073 5.4910 BFGS: 143 15:52:43 -407.452833 5.4585 BFGS: 144 15:52:43 -408.342731 5.4233 BFGS: 145 15:52:43 -409.231653 5.3878 BFGS: 146 15:52:43 -410.119576 5.3511 BFGS: 147 15:52:44 -411.006714 5.3135 BFGS: 148 15:52:44 -411.892705 5.2751 BFGS: 149 15:52:44 -412.777660 5.2363 BFGS: 150 15:52:44 -413.661430 5.1962 BFGS: 151 15:52:44 -414.544041 5.1552 BFGS: 152 15:52:44 -415.423821 5.1134 BFGS: 153 15:52:44 -416.299978 5.0707 BFGS: 154 15:52:44 -417.172457 5.0288 BFGS: 155 15:52:44 -418.041645 4.9844 BFGS: 156 15:52:44 -418.906584 4.9404 BFGS: 157 15:52:44 -419.767471 4.8963 BFGS: 158 15:52:44 -420.623642 4.8496 BFGS: 159 15:52:44 -421.475995 4.8038 BFGS: 160 15:52:44 -422.324278 4.7553 BFGS: 161 15:52:44 -423.168112 4.7060 BFGS: 162 15:52:44 -424.007444 4.6559 BFGS: 163 15:52:44 -424.842155 4.6050 BFGS: 164 15:52:44 -425.672158 4.6133 BFGS: 165 15:52:44 -426.497399 4.6597 BFGS: 166 15:52:44 -427.317791 4.7054 BFGS: 167 15:52:44 -428.133249 4.7504 BFGS: 168 15:52:45 -428.943651 4.7947 BFGS: 169 15:52:45 -429.749151 4.8383 BFGS: 170 15:52:45 -430.549306 4.8812 BFGS: 171 15:52:45 -431.344023 4.9233 BFGS: 172 15:52:45 -432.133200 4.9647 BFGS: 173 15:52:45 -432.916757 5.0052 BFGS: 174 15:52:45 -433.694755 5.0448 BFGS: 175 15:52:45 -434.466914 5.0842 BFGS: 176 15:52:45 -435.232662 5.1223 BFGS: 177 15:52:45 -435.992595 5.1593 BFGS: 178 15:52:45 -436.746328 5.1949 BFGS: 179 15:52:45 -437.493642 5.2303 BFGS: 180 15:52:45 -438.234783 5.2645 BFGS: 181 15:52:45 -438.969150 5.2979 BFGS: 182 15:52:45 -439.697131 5.3300 BFGS: 183 15:52:45 -440.418407 5.3613 BFGS: 184 15:52:45 -441.133324 5.3915 BFGS: 185 15:52:45 -441.841745 5.4206 BFGS: 186 15:52:45 -442.542743 5.4489 BFGS: 187 15:52:45 -443.236986 5.4763 BFGS: 188 15:52:46 -443.925018 5.5018 BFGS: 189 15:52:46 -444.605421 5.5279 BFGS: 190 15:52:46 -445.278948 5.5511 BFGS: 191 15:52:46 -445.944740 5.5737 BFGS: 192 15:52:46 -446.603601 5.5942 BFGS: 193 15:52:46 -447.254349 5.6142 BFGS: 194 15:52:46 -447.897999 5.6321 BFGS: 195 15:52:46 -448.533270 5.6496 BFGS: 196 15:52:46 -449.161617 5.6645 BFGS: 197 15:52:46 -449.781289 5.6797 BFGS: 198 15:52:46 -450.394152 5.6915 BFGS: 199 15:52:46 -450.997788 5.7038 BFGS: 200 15:52:46 -451.594613 5.7126 BFGS: 201 15:52:46 -452.182009 5.7219 BFGS: 202 15:52:46 -452.762364 5.7278 BFGS: 203 15:52:46 -453.333492 5.7332 BFGS: 204 15:52:46 -453.897150 5.7357 BFGS: 205 15:52:46 -454.451822 5.7378 BFGS: 206 15:52:46 -454.998095 5.7380 BFGS: 207 15:52:46 -455.535680 5.7367 BFGS: 208 15:52:46 -456.065143 5.7335 BFGS: 209 15:52:46 -456.586191 5.7283 BFGS: 210 15:52:47 -457.098780 5.7217 BFGS: 211 15:52:47 -457.602756 5.7133 BFGS: 212 15:52:47 -458.098330 5.7029 BFGS: 213 15:52:47 -458.585230 5.6906 BFGS: 214 15:52:47 -459.063631 5.6762 BFGS: 215 15:52:47 -459.533332 5.6600 BFGS: 216 15:52:47 -459.994518 5.6416 BFGS: 217 15:52:47 -460.447139 5.6204 BFGS: 218 15:52:47 -460.891145 5.5974 BFGS: 219 15:52:47 -461.326269 5.5733 BFGS: 220 15:52:47 -461.753109 5.5461 BFGS: 221 15:52:47 -462.171193 5.5174 BFGS: 222 15:52:47 -462.581019 5.4856 BFGS: 223 15:52:47 -462.982204 5.4522 BFGS: 224 15:52:47 -463.375142 5.4157 BFGS: 225 15:52:47 -463.759572 5.3773 BFGS: 226 15:52:47 -464.135972 5.3364 BFGS: 227 15:52:47 -464.504153 5.2927 BFGS: 228 15:52:47 -464.863889 5.2471 BFGS: 229 15:52:47 -465.215670 5.1977 BFGS: 230 15:52:48 -465.559315 5.1466 BFGS: 231 15:52:48 -465.895025 5.0918 BFGS: 232 15:52:48 -466.222840 5.0349 BFGS: 233 15:52:48 -466.542801 4.9745 BFGS: 234 15:52:48 -466.855160 4.9116 BFGS: 235 15:52:48 -467.159777 4.8454 BFGS: 236 15:52:48 -467.457117 4.7761 BFGS: 237 15:52:48 -467.746919 4.7040 BFGS: 238 15:52:48 -468.029801 4.6282 BFGS: 239 15:52:48 -468.305511 4.5496 BFGS: 240 15:52:48 -468.574573 4.4669 BFGS: 241 15:52:48 -468.836820 4.3815 BFGS: 242 15:52:48 -469.092818 4.2915 BFGS: 243 15:52:48 -469.342419 4.1990 BFGS: 244 15:52:48 -469.586378 4.1014 BFGS: 245 15:52:48 -469.824210 4.0016 BFGS: 246 15:52:48 -470.056750 3.8963 BFGS: 247 15:52:48 -470.283928 3.7892 BFGS: 248 15:52:48 -470.506205 3.6764 BFGS: 249 15:52:49 -470.723798 3.5612 BFGS: 250 15:52:49 -470.937183 3.4400 BFGS: 251 15:52:49 -471.146655 3.3157 BFGS: 252 15:52:49 -471.352537 3.1861 BFGS: 253 15:52:49 -471.555352 3.0513 BFGS: 254 15:52:49 -471.755423 2.9125 BFGS: 255 15:52:49 -471.953330 2.7678 BFGS: 256 15:52:49 -472.149412 2.6192 BFGS: 257 15:52:49 -472.344377 2.6172 BFGS: 258 15:52:49 -472.538553 2.6501 BFGS: 259 15:52:49 -472.732810 2.6763 BFGS: 260 15:52:49 -472.927440 2.6961 BFGS: 261 15:52:49 -473.123563 2.7078 BFGS: 262 15:52:49 -473.321237 2.7117 BFGS: 263 15:52:49 -473.522026 2.7061 BFGS: 264 15:52:49 -473.725843 2.6902 BFGS: 265 15:52:49 -473.934711 2.6616 BFGS: 266 15:52:49 -474.147785 2.6212 BFGS: 267 15:52:49 -474.368116 2.5656 BFGS: 268 15:52:50 -474.594809 2.4923 BFGS: 269 15:52:50 -474.815157 2.4050 BFGS: 270 15:52:50 -475.016341 2.3095 BFGS: 271 15:52:50 -475.201489 2.2085 BFGS: 272 15:52:50 -475.374521 2.0994 BFGS: 273 15:52:50 -475.536590 1.9856 BFGS: 274 15:52:50 -475.689792 1.8670 BFGS: 275 15:52:50 -475.834183 1.7447 BFGS: 276 15:52:50 -475.970597 1.6181 BFGS: 277 15:52:50 -476.098746 1.4896 BFGS: 278 15:52:50 -476.218798 1.3591 BFGS: 279 15:52:50 -476.330579 1.2299 BFGS: 280 15:52:50 -476.433681 1.0961 BFGS: 281 15:52:50 -476.527761 0.9624 BFGS: 282 15:52:51 -476.612652 0.8944 BFGS: 283 15:52:51 -476.688159 0.8841 BFGS: 284 15:52:51 -476.754352 0.8642 BFGS: 285 15:52:51 -476.811305 0.8363 BFGS: 286 15:52:51 -476.859547 0.8007 BFGS: 287 15:52:51 -476.899860 0.8808 BFGS: 288 15:52:51 -476.933602 0.9883 BFGS: 289 15:52:51 -476.962971 1.0911 BFGS: 290 15:52:51 -476.991595 1.1830 BFGS: 291 15:52:51 -477.024183 1.2596 BFGS: 292 15:52:51 -477.065162 1.3176 BFGS: 293 15:52:51 -477.112792 1.3469 BFGS: 294 15:52:51 -477.159048 1.3520 BFGS: 295 15:52:51 -477.204912 1.3452 BFGS: 296 15:52:51 -477.250396 1.3270 BFGS: 297 15:52:52 -477.295418 1.3025 BFGS: 298 15:52:52 -477.339854 1.2738 BFGS: 299 15:52:52 -477.383596 1.2421 BFGS: 300 15:52:52 -477.426595 1.2102 BFGS: 301 15:52:52 -477.468790 1.1748 BFGS: 302 15:52:52 -477.510080 1.1380 BFGS: 303 15:52:52 -477.550410 1.1002 BFGS: 304 15:52:52 -477.589841 1.0649 BFGS: 305 15:52:52 -477.628152 1.0255 BFGS: 306 15:52:52 -477.665426 0.9874 BFGS: 307 15:52:52 -477.701560 0.9459 BFGS: 308 15:52:52 -477.736340 0.9052 BFGS: 309 15:52:52 -477.769944 0.8636 BFGS: 310 15:52:52 -477.802429 0.8245 BFGS: 311 15:52:52 -477.833501 0.7817 BFGS: 312 15:52:52 -477.863209 0.7380 BFGS: 313 15:52:52 -477.891650 0.6968 BFGS: 314 15:52:52 -477.918429 0.6522 BFGS: 315 15:52:53 -477.943672 0.6063 BFGS: 316 15:52:53 -477.967302 0.5597 BFGS: 317 15:52:53 -477.989242 0.5120 BFGS: 318 15:52:53 -478.009418 0.4635 BFGS: 319 15:52:53 -478.027786 0.4152 BFGS: 320 15:52:53 -478.044286 0.3644 BFGS: 321 15:52:53 -478.058714 0.3138 BFGS: 322 15:52:53 -478.071130 0.2622 BFGS: 323 15:52:53 -478.081452 0.2095 BFGS: 324 15:52:53 -478.089602 0.1555 BFGS: 325 15:52:53 -478.095477 0.1017 BFGS: 326 15:52:53 -478.099025 0.0462 BFGS: 327 15:52:53 -478.100136 0.0138 BFGS: 328 15:52:53 -478.100153 0.0113 BFGS: 329 15:52:53 -478.100178 0.0027 BFGS: 330 15:52:53 -478.100179 0.0014 BFGS: 331 15:52:53 -478.100180 0.0009 BFGS: 332 15:52:54 -478.100181 0.0001 BFGS: 333 15:52:54 -478.100181 0.0000 BFGS: 334 15:52:54 -478.100181 0.0000 BFGS: 335 15:52:54 -478.100181 0.0000 BFGS: 336 15:52:54 -478.100181 0.0000 BFGS: 337 15:52:54 -478.100181 0.0000 BFGS: 338 15:52:54 -478.100181 0.0000 BFGS: 339 15:52:54 -478.100181 0.0000 BFGS: 340 15:52:54 -478.100181 0.0000 BFGS: 341 15:52:54 -478.100181 0.0000 BFGS: 342 15:52:54 -478.100181 0.0000 BFGS: 343 15:52:54 -478.100181 0.0000 BFGS: 344 15:52:54 -478.100181 0.0000 BFGS: 345 15:52:54 -478.100181 0.0000 BFGS: 346 15:52:55 -478.100181 0.0000 BFGS: 347 15:52:55 -478.100181 0.0000 BFGS: 348 15:52:55 -478.100181 0.0000 BFGS: 349 15:52:55 -478.100181 0.0000 BFGS: 350 15:52:55 -478.100181 0.0000 BFGS: 351 15:52:55 -478.100181 0.0000 BFGS: 352 15:52:55 -478.100181 0.0000 BFGS: 353 15:52:55 -478.100181 0.0000 Minimization converged after 353 steps. Maximum force component: 8.635014580114815e-09 eV/Angstrom Maximum stress component: 1.1532723964096138e-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 = [[0.00000000e+00 6.84775091e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[7.977582613106822, 3.022544602023897e-17, -4.7215271139470294e-31], [-3.988791306553411, 6.908789203739519, -8.927683682462065e-31], [-9.412003164191157e-31, -1.9085644001527768e-30, 13.009088243612775]]) forces = [[-1.39848956e-30 2.42225498e-30 5.70131174e-31] [-2.09773435e-30 4.84450996e-30 -5.70131174e-31] [-2.79697913e-30 4.84450996e-30 5.70131174e-31] [-4.89471348e-30 1.45335299e-29 -2.08497729e-60] [-1.20619725e-29 -2.42225498e-30 3.42078704e-30] [ 4.19546869e-30 -2.42225498e-30 -1.14026235e-30] [-1.81803643e-29 1.21112749e-29 -6.84157409e-30] [-2.79697913e-30 4.84450996e-30 2.28052470e-30] [-5.59395826e-30 -2.11943757e-47 1.14026235e-30] [-5.59395826e-30 1.45335299e-29 -2.04359253e-60] [-1.53833852e-29 -2.42225498e-30 4.56104939e-30] [ 4.19546869e-30 -2.42225498e-30 1.47469888e-61] [ 1.90666199e-09 -1.10081182e-09 -4.59361743e-09] [-5.88016387e-25 2.20162363e-09 -4.59361743e-09] [-1.90666199e-09 -1.10081182e-09 -4.59361743e-09] [-1.90666199e-09 1.10081182e-09 4.59361743e-09] [ 1.90666199e-09 1.10081182e-09 4.59361743e-09] [ 1.73846605e-25 -2.20162363e-09 4.59361743e-09] [ 1.90666199e-09 -1.10081182e-09 -4.59361743e-09] [ 3.29485484e-26 2.20162363e-09 -4.59361743e-09] [-1.90666199e-09 -1.10081182e-09 -4.59361743e-09] [-1.90666199e-09 1.10081182e-09 4.59361743e-09] [ 1.90666199e-09 1.10081182e-09 4.59361743e-09] [ 3.81221234e-25 -2.20162363e-09 4.59361743e-09] [ 1.90666199e-09 -1.10081182e-09 -4.59361743e-09] [-3.80641758e-25 2.20162363e-09 -4.59361743e-09] [-1.90666199e-09 -1.10081182e-09 -4.59361743e-09] [-1.90666199e-09 1.10081182e-09 4.59361743e-09] [ 1.90666199e-09 1.10081182e-09 4.59361743e-09] [ 5.87436911e-25 -2.20162363e-09 4.59361743e-09] [-4.44647234e-10 2.56717200e-10 -8.00858394e-09] [ 1.56198435e-25 -5.13434400e-10 -8.00858394e-09] [ 4.44647234e-10 2.56717200e-10 -8.00858394e-09] [ 4.44647234e-10 -2.56717200e-10 8.00858394e-09] [-4.44647234e-10 -2.56717200e-10 8.00858394e-09] [-5.32354649e-26 5.13434400e-10 8.00858394e-09] [-4.44647234e-10 2.56717200e-10 -8.00858394e-09] [ 1.53667660e-27 -5.13434400e-10 -8.00858394e-09] [ 4.44647234e-10 2.56717200e-10 -8.00858394e-09] [ 4.44647234e-10 -2.56717200e-10 8.00858394e-09] [-4.44647234e-10 -2.56717200e-10 8.00858394e-09] [-1.39180763e-27 5.13434400e-10 8.00858394e-09] [-4.44647234e-10 2.56717200e-10 -8.00858394e-09] [ 1.39180763e-27 -5.13434400e-10 -8.00858394e-09] [ 4.44647234e-10 2.56717200e-10 -8.00858394e-09] [ 4.44647234e-10 -2.56717200e-10 8.00858394e-09] [-4.44647234e-10 -2.56717200e-10 8.00858394e-09] [-1.04644515e-25 5.13434400e-10 8.00858394e-09] [ 5.37129579e-09 -3.10111907e-09 8.63501458e-09] [ 1.04257003e-25 6.20223815e-09 8.63501458e-09] [-5.37129579e-09 -3.10111907e-09 8.63501458e-09] [-5.37129579e-09 3.10111907e-09 -8.63501458e-09] [ 5.37129579e-09 3.10111907e-09 -8.63501458e-09] [-1.06574906e-25 -6.20223815e-09 -8.63501458e-09] [ 5.37129579e-09 -3.10111907e-09 8.63501458e-09] [-7.20605707e-25 6.20223815e-09 8.63501458e-09] [-5.37129579e-09 -3.10111907e-09 8.63501458e-09] [-5.37129579e-09 3.10111907e-09 -8.63501458e-09] [ 5.37129579e-09 3.10111907e-09 -8.63501458e-09] [-9.31437615e-25 -6.20223815e-09 -8.63501458e-09] [ 5.37129579e-09 -3.10111907e-09 8.63501458e-09] [ 1.06574906e-25 6.20223815e-09 8.63501458e-09] [-5.37129579e-09 -3.10111907e-09 8.63501458e-09] [-5.37129579e-09 3.10111907e-09 -8.63501458e-09] [ 5.37129579e-09 3.10111907e-09 -8.63501458e-09] [-1.75630032e-24 -6.20223815e-09 -8.63501458e-09]] stress = [3.49175114e-11 3.49175114e-11 1.15327240e-10 1.95046931e-32 3.37831192e-32 2.96415987e-28] energy per atom = -7.24394212987127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0