element(s): ['Al', 'H'] AFLOW prototype label: AB3_hR8_167_b_e Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3860903', '2.6843808', '0.89089607'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.64089607 0. 0.25 ]] spacegroup = 167 cell = [[4.3861, 0, 0], [-2.19305, 3.7984740235389, 0], [0, 0, 11.7739]] ========================================= Step Time Energy fmax BFGS: 0 09:09:17 -121.178827 7.7066 BFGS: 1 09:09:17 -124.314563 7.7727 BFGS: 2 09:09:17 -127.212299 7.8442 BFGS: 3 09:09:17 -129.885623 7.8933 BFGS: 4 09:09:17 -132.359648 7.9227 BFGS: 5 09:09:17 -134.657537 7.9345 BFGS: 6 09:09:17 -136.800044 7.9307 BFGS: 7 09:09:17 -138.805414 7.9130 BFGS: 8 09:09:17 -140.689479 7.8827 BFGS: 9 09:09:17 -142.466107 7.8408 BFGS: 10 09:09:17 -144.148373 7.7883 BFGS: 11 09:09:18 -145.744529 7.7258 BFGS: 12 09:09:18 -147.263049 7.6538 BFGS: 13 09:09:18 -148.711134 7.5727 BFGS: 14 09:09:18 -150.094900 7.4830 BFGS: 15 09:09:18 -151.419538 7.3847 BFGS: 16 09:09:18 -152.689449 7.2781 BFGS: 17 09:09:18 -153.908650 7.1634 BFGS: 18 09:09:18 -155.088704 7.0396 BFGS: 19 09:09:18 -156.223027 6.9077 BFGS: 20 09:09:18 -157.313909 6.7675 BFGS: 21 09:09:19 -158.363274 6.6191 BFGS: 22 09:09:19 -159.372734 6.4625 BFGS: 23 09:09:19 -160.343644 6.2975 BFGS: 24 09:09:19 -161.277136 6.1243 BFGS: 25 09:09:19 -162.174168 5.9427 BFGS: 26 09:09:19 -163.035557 5.7528 BFGS: 27 09:09:19 -163.862021 5.5547 BFGS: 28 09:09:20 -164.654211 5.3483 BFGS: 29 09:09:20 -165.413058 5.1348 BFGS: 30 09:09:20 -166.142369 4.9118 BFGS: 31 09:09:20 -166.839987 4.7103 BFGS: 32 09:09:21 -167.504604 4.4735 BFGS: 33 09:09:21 -168.138634 4.2302 BFGS: 34 09:09:21 -168.741907 3.9814 BFGS: 35 09:09:22 -169.312884 3.7531 BFGS: 36 09:09:22 -169.855494 3.4998 BFGS: 37 09:09:22 -170.370289 3.2462 BFGS: 38 09:09:22 -170.860599 3.0027 BFGS: 39 09:09:23 -171.330412 2.7913 BFGS: 40 09:09:23 -171.782648 2.5748 BFGS: 41 09:09:23 -172.220685 2.3620 BFGS: 42 09:09:24 -172.648292 2.1538 BFGS: 43 09:09:24 -173.069156 1.9511 BFGS: 44 09:09:24 -173.486746 1.7545 BFGS: 45 09:09:25 -173.904183 1.6031 BFGS: 46 09:09:25 -174.324121 1.7534 BFGS: 47 09:09:25 -174.748655 1.9056 BFGS: 48 09:09:26 -175.179229 2.0597 BFGS: 49 09:09:26 -175.616515 2.2160 BFGS: 50 09:09:26 -176.060109 2.3747 BFGS: 51 09:09:27 -176.506961 2.5368 BFGS: 52 09:09:27 -176.960385 2.7020 BFGS: 53 09:09:27 -177.421371 2.8697 BFGS: 54 09:09:28 -177.892543 3.0396 BFGS: 55 09:09:28 -178.376770 3.2111 BFGS: 56 09:09:28 -178.877185 3.3837 BFGS: 57 09:09:28 -179.397184 3.5565 BFGS: 58 09:09:29 -179.941162 3.7261 BFGS: 59 09:09:29 -180.513698 3.8975 BFGS: 60 09:09:30 -181.117345 4.0668 BFGS: 61 09:09:30 -181.756153 4.2328 BFGS: 62 09:09:31 -182.428688 4.4007 BFGS: 63 09:09:31 -183.135583 4.5522 BFGS: 64 09:09:32 -183.874149 4.6947 BFGS: 65 09:09:32 -184.645394 4.8276 BFGS: 66 09:09:33 -185.450428 4.9503 BFGS: 67 09:09:33 -186.291354 5.0623 BFGS: 68 09:09:34 -187.166489 5.1715 BFGS: 69 09:09:34 -188.077099 5.2605 BFGS: 70 09:09:35 -189.020136 5.3380 BFGS: 71 09:09:35 -189.995139 5.4079 BFGS: 72 09:09:35 -191.001393 5.4622 BFGS: 73 09:09:36 -192.036744 5.5054 BFGS: 74 09:09:36 -193.100396 5.5378 BFGS: 75 09:09:37 -194.188469 5.5597 BFGS: 76 09:09:37 -195.301384 5.5715 BFGS: 77 09:09:38 -196.437686 5.5739 BFGS: 78 09:09:38 -197.596017 5.5846 BFGS: 79 09:09:39 -198.785010 5.5697 BFGS: 80 09:09:40 -199.993742 5.5467 BFGS: 81 09:09:40 -201.221018 5.5164 BFGS: 82 09:09:41 -202.466703 5.4844 BFGS: 83 09:09:41 -203.741064 5.4406 BFGS: 84 09:09:42 -205.031039 5.3911 BFGS: 85 09:09:42 -206.336330 5.3365 BFGS: 86 09:09:42 -207.658651 5.2830 BFGS: 87 09:09:43 -208.999595 5.2195 BFGS: 88 09:09:44 -210.353874 5.1526 BFGS: 89 09:09:45 -211.721180 5.0827 BFGS: 90 09:09:45 -213.101307 5.0104 BFGS: 91 09:09:46 -214.494139 4.9361 BFGS: 92 09:09:46 -215.899646 4.8603 BFGS: 93 09:09:47 -217.317878 4.7835 BFGS: 94 09:09:47 -218.749113 4.7773 BFGS: 95 09:09:47 -220.195277 5.0244 BFGS: 96 09:09:48 -221.654748 5.2694 BFGS: 97 09:09:48 -223.127821 5.5119 BFGS: 98 09:09:49 -224.614829 5.7518 BFGS: 99 09:09:50 -226.116144 5.9890 BFGS: 100 09:09:51 -227.632164 6.2232 BFGS: 101 09:09:51 -229.163309 6.4544 BFGS: 102 09:09:52 -230.710633 6.6824 BFGS: 103 09:09:53 -232.269465 6.9077 BFGS: 104 09:09:53 -233.844813 7.1297 BFGS: 105 09:09:54 -235.437133 7.3481 BFGS: 106 09:09:55 -237.046882 7.5630 BFGS: 107 09:09:55 -238.674513 7.7743 BFGS: 108 09:09:56 -240.320664 7.9838 BFGS: 109 09:09:57 -241.987922 8.1998 BFGS: 110 09:09:57 -243.671845 8.3999 BFGS: 111 09:09:58 -245.375424 8.5962 BFGS: 112 09:09:59 -247.099087 8.7886 BFGS: 113 09:10:00 -248.843266 8.9770 BFGS: 114 09:10:00 -250.608392 9.1612 BFGS: 115 09:10:01 -252.396453 9.3795 BFGS: 116 09:10:02 -254.195268 9.5558 BFGS: 117 09:10:02 -256.016346 9.7277 BFGS: 118 09:10:03 -257.860165 9.8953 BFGS: 119 09:10:04 -259.727237 10.0584 BFGS: 120 09:10:04 -261.618118 10.2168 BFGS: 121 09:10:05 -263.533418 10.3705 BFGS: 122 09:10:05 -265.474188 10.5390 BFGS: 123 09:10:06 -267.446085 10.6830 BFGS: 124 09:10:07 -269.444779 10.8217 BFGS: 125 09:10:07 -271.471259 10.9548 BFGS: 126 09:10:08 -273.526654 11.0823 BFGS: 127 09:10:09 -275.612269 11.2037 BFGS: 128 09:10:10 -277.730060 11.3196 BFGS: 129 09:10:10 -279.890276 11.4279 BFGS: 130 09:10:11 -282.086197 11.5292 BFGS: 131 09:10:11 -284.321105 11.6646 BFGS: 132 09:10:12 -286.582960 11.7522 BFGS: 133 09:10:12 -288.888987 11.8315 BFGS: 134 09:10:13 -291.243071 11.9021 BFGS: 135 09:10:13 -293.649833 11.9632 BFGS: 136 09:10:14 -296.090155 12.0139 BFGS: 137 09:10:15 -298.560853 12.0752 BFGS: 138 09:10:15 -301.073644 12.1077 BFGS: 139 09:10:16 -303.625892 12.1254 BFGS: 140 09:10:17 -306.220608 12.1300 BFGS: 141 09:10:17 -308.866315 12.1227 BFGS: 142 09:10:18 -311.570850 12.1034 BFGS: 143 09:10:18 -314.346498 12.1076 BFGS: 144 09:10:18 -317.213125 12.2862 BFGS: 145 09:10:19 -320.181514 12.5517 BFGS: 146 09:10:19 -323.272045 12.7848 BFGS: 147 09:10:20 -326.515014 13.0728 BFGS: 148 09:10:20 -329.946394 13.3834 BFGS: 149 09:10:21 -333.622132 13.7494 BFGS: 150 09:10:21 -337.617127 14.1868 BFGS: 151 09:10:22 -342.037955 14.7168 BFGS: 152 09:10:22 -347.040746 15.3671 BFGS: 153 09:10:23 -352.861559 16.1740 BFGS: 154 09:10:24 -359.867411 17.1806 BFGS: 155 09:10:24 -368.632014 18.4204 BFGS: 156 09:10:25 -379.980690 20.2793 BFGS: 157 09:10:25 -394.564386 22.6290 BFGS: 158 09:10:25 -409.933665 19.7089 BFGS: 159 09:10:26 -415.633593 12.4950 BFGS: 160 09:10:26 -416.587656 14.6470 BFGS: 161 09:10:27 -418.017675 14.6309 BFGS: 162 09:10:28 -419.372444 14.2705 BFGS: 163 09:10:29 -420.662084 13.7540 BFGS: 164 09:10:30 -421.877968 13.1619 BFGS: 165 09:10:31 -423.015579 12.5279 BFGS: 166 09:10:31 -424.074266 11.8713 BFGS: 167 09:10:32 -425.057421 11.2231 BFGS: 168 09:10:32 -425.970265 10.5547 BFGS: 169 09:10:33 -426.818255 9.8910 BFGS: 170 09:10:34 -427.609429 9.2450 BFGS: 171 09:10:35 -428.352186 8.6028 BFGS: 172 09:10:36 -429.054524 7.9738 BFGS: 173 09:10:36 -429.724778 7.3563 BFGS: 174 09:10:37 -430.370652 6.7694 BFGS: 175 09:10:38 -430.998161 6.1793 BFGS: 176 09:10:38 -431.612194 5.5979 BFGS: 177 09:10:39 -432.215591 5.0713 BFGS: 178 09:10:40 -432.792004 4.5256 BFGS: 179 09:10:41 -433.346833 4.6857 BFGS: 180 09:10:41 -433.884685 5.4029 BFGS: 181 09:10:42 -434.410744 6.1149 BFGS: 182 09:10:43 -434.925942 6.8077 BFGS: 183 09:10:44 -435.432137 7.4836 BFGS: 184 09:10:44 -435.930719 8.1445 BFGS: 185 09:10:45 -436.423245 8.7902 BFGS: 186 09:10:46 -436.909987 9.4258 BFGS: 187 09:10:46 -437.391489 10.0500 BFGS: 188 09:10:47 -437.868146 10.6635 BFGS: 189 09:10:48 -438.340255 11.2670 BFGS: 190 09:10:49 -438.808190 11.8600 BFGS: 191 09:10:49 -439.272958 12.4456 BFGS: 192 09:10:50 -439.733690 13.0222 BFGS: 193 09:10:51 -440.190424 13.5901 BFGS: 194 09:10:52 -440.643256 14.1549 BFGS: 195 09:10:52 -441.092358 14.7059 BFGS: 196 09:10:53 -441.537577 15.2486 BFGS: 197 09:10:54 -441.980577 15.8185 BFGS: 198 09:10:55 -442.420802 16.3468 BFGS: 199 09:10:56 -442.857264 16.8664 BFGS: 200 09:10:56 -443.289972 17.3777 BFGS: 201 09:10:57 -443.720351 17.8844 BFGS: 202 09:10:58 -444.147135 18.3818 BFGS: 203 09:10:58 -444.570195 18.8706 BFGS: 204 09:10:59 -444.991150 19.3502 BFGS: 205 09:11:00 -445.409515 19.8608 BFGS: 206 09:11:00 -445.824109 20.3263 BFGS: 207 09:11:01 -446.235251 20.7829 BFGS: 208 09:11:01 -446.644415 21.2170 BFGS: 209 09:11:02 -447.050028 21.6580 BFGS: 210 09:11:03 -447.452575 22.0898 BFGS: 211 09:11:04 -447.852657 22.5501 BFGS: 212 09:11:04 -448.250985 22.9605 BFGS: 213 09:11:05 -448.647867 23.3654 BFGS: 214 09:11:05 -449.042169 23.7560 BFGS: 215 09:11:06 -449.434640 24.1453 BFGS: 216 09:11:06 -449.825364 24.5479 BFGS: 217 09:11:07 -450.215014 24.9170 BFGS: 218 09:11:07 -450.604013 25.2752 BFGS: 219 09:11:08 -450.991674 25.6264 BFGS: 220 09:11:09 -451.378594 25.9666 BFGS: 221 09:11:10 -451.765007 26.2963 BFGS: 222 09:11:10 -452.151205 26.6155 BFGS: 223 09:11:10 -452.537498 26.9241 BFGS: 224 09:11:11 -452.924201 27.2221 BFGS: 225 09:11:11 -453.311725 27.5170 BFGS: 226 09:11:11 -453.700297 27.7932 BFGS: 227 09:11:12 -454.090194 28.0585 BFGS: 228 09:11:12 -454.481718 28.3127 BFGS: 229 09:11:13 -454.875162 28.5558 BFGS: 230 09:11:13 -455.270805 28.7876 BFGS: 231 09:11:14 -455.668918 29.0082 BFGS: 232 09:11:14 -456.069762 29.2175 BFGS: 233 09:11:15 -456.473584 29.4154 BFGS: 234 09:11:15 -456.881340 29.6011 BFGS: 235 09:11:16 -457.291543 29.7788 BFGS: 236 09:11:16 -457.705659 29.9647 BFGS: 237 09:11:17 -458.123706 30.1181 BFGS: 238 09:11:18 -458.545712 30.2604 BFGS: 239 09:11:18 -458.971878 30.3913 BFGS: 240 09:11:19 -459.403114 30.5085 BFGS: 241 09:11:19 -459.837181 30.6212 BFGS: 242 09:11:20 -460.276074 30.7205 BFGS: 243 09:11:20 -460.720229 30.8079 BFGS: 244 09:11:21 -461.168509 30.8850 BFGS: 245 09:11:21 -461.622320 30.9460 BFGS: 246 09:11:21 -462.080207 31.0015 BFGS: 247 09:11:22 -462.543922 31.0708 BFGS: 248 09:11:22 -463.012514 31.1029 BFGS: 249 09:11:23 -463.486389 31.1237 BFGS: 250 09:11:23 -463.965609 31.1331 BFGS: 251 09:11:23 -464.450229 31.1313 BFGS: 252 09:11:24 -464.940525 31.1173 BFGS: 253 09:11:24 -465.435209 31.0948 BFGS: 254 09:11:25 -465.934381 31.0648 BFGS: 255 09:11:25 -466.439318 31.0218 BFGS: 256 09:11:25 -466.949878 30.9671 BFGS: 257 09:11:26 -467.466276 30.9228 BFGS: 258 09:11:26 -467.988161 30.8455 BFGS: 259 09:11:27 -468.515883 30.7707 BFGS: 260 09:11:27 -469.048593 30.6724 BFGS: 261 09:11:27 -469.586887 30.5628 BFGS: 262 09:11:28 -470.130720 30.4420 BFGS: 263 09:11:29 -470.680623 30.3092 BFGS: 264 09:11:29 -471.234390 30.1679 BFGS: 265 09:11:30 -471.792380 30.0183 BFGS: 266 09:11:30 -472.355934 29.8565 BFGS: 267 09:11:31 -472.924885 29.6833 BFGS: 268 09:11:31 -473.499138 29.4990 BFGS: 269 09:11:32 -474.079352 29.3036 BFGS: 270 09:11:32 -474.662627 29.1000 BFGS: 271 09:11:33 -475.251098 28.9890 BFGS: 272 09:11:33 -475.844565 28.9560 BFGS: 273 09:11:33 -476.442889 28.9091 BFGS: 274 09:11:34 -477.045936 28.8482 BFGS: 275 09:11:34 -477.653825 28.7802 BFGS: 276 09:11:35 -478.265675 28.6921 BFGS: 277 09:11:35 -478.881815 28.5894 BFGS: 278 09:11:36 -479.502070 28.4722 BFGS: 279 09:11:36 -480.126251 28.3404 BFGS: 280 09:11:36 -480.754151 28.1938 BFGS: 281 09:11:37 -481.385548 28.0324 BFGS: 282 09:11:37 -482.020201 27.8559 BFGS: 283 09:11:38 -482.658402 27.6732 BFGS: 284 09:11:38 -483.298247 27.4683 BFGS: 285 09:11:39 -483.940610 27.2482 BFGS: 286 09:11:40 -484.585161 27.0128 BFGS: 287 09:11:40 -485.231559 26.7620 BFGS: 288 09:11:41 -485.879447 26.4957 BFGS: 289 09:11:41 -486.528444 26.2138 BFGS: 290 09:11:42 -487.178146 25.9164 BFGS: 291 09:11:42 -487.828127 25.6033 BFGS: 292 09:11:43 -488.477935 25.2746 BFGS: 293 09:11:43 -489.127093 24.9304 BFGS: 294 09:11:44 -489.775099 24.5705 BFGS: 295 09:11:44 -490.421424 24.1951 BFGS: 296 09:11:45 -491.065515 23.8042 BFGS: 297 09:11:46 -491.706793 23.3980 BFGS: 298 09:11:47 -492.344653 22.9765 BFGS: 299 09:11:47 -492.978465 22.5398 BFGS: 300 09:11:47 -493.607575 22.0881 BFGS: 301 09:11:48 -494.231303 21.6215 BFGS: 302 09:11:48 -494.848948 21.1403 BFGS: 303 09:11:49 -495.460816 20.6517 BFGS: 304 09:11:49 -496.063152 20.1455 BFGS: 305 09:11:49 -496.657350 19.6252 BFGS: 306 09:11:50 -497.242624 19.0911 BFGS: 307 09:11:50 -497.818175 18.5434 BFGS: 308 09:11:50 -498.383190 17.9824 BFGS: 309 09:11:51 -498.936846 17.4085 BFGS: 310 09:11:51 -499.478307 16.8220 BFGS: 311 09:11:52 -500.006800 16.1951 BFGS: 312 09:11:52 -500.518795 15.5890 BFGS: 313 09:11:53 -501.016377 14.9720 BFGS: 314 09:11:54 -501.498642 14.3439 BFGS: 315 09:11:54 -501.964712 13.7050 BFGS: 316 09:11:55 -502.413726 13.0555 BFGS: 317 09:11:56 -502.844828 12.3957 BFGS: 318 09:11:57 -503.257171 11.7259 BFGS: 319 09:11:57 -503.650028 11.0548 BFGS: 320 09:11:57 -504.022662 10.3783 BFGS: 321 09:11:58 -504.372882 9.6926 BFGS: 322 09:11:59 -504.701524 8.9974 BFGS: 323 09:11:59 -505.007770 8.2927 BFGS: 324 09:12:00 -505.290850 7.5822 BFGS: 325 09:12:00 -505.549608 6.8636 BFGS: 326 09:12:02 -505.783692 6.1349 BFGS: 327 09:12:02 -505.992235 5.3954 BFGS: 328 09:12:03 -506.174324 4.6437 BFGS: 329 09:12:04 -506.328976 3.8779 BFGS: 330 09:12:04 -506.455081 3.0946 BFGS: 331 09:12:05 -506.551304 2.2879 BFGS: 332 09:12:05 -506.615860 1.4450 BFGS: 333 09:12:06 -506.646085 0.5563 BFGS: 334 09:12:07 -506.648471 0.3138 BFGS: 335 09:12:07 -506.650201 0.1636 BFGS: 336 09:12:08 -506.652881 0.1252 BFGS: 337 09:12:08 -506.653805 0.0572 BFGS: 338 09:12:09 -506.653961 0.0145 BFGS: 339 09:12:09 -506.653968 0.0060 BFGS: 340 09:12:09 -506.653968 0.0032 BFGS: 341 09:12:10 -506.653968 0.0009 BFGS: 342 09:12:11 -506.653968 0.0001 BFGS: 343 09:12:11 -506.653968 0.0000 BFGS: 344 09:12:12 -506.653968 0.0000 BFGS: 345 09:12:12 -506.653968 0.0000 BFGS: 346 09:12:13 -506.653968 0.0000 Minimization converged after 346 steps. Maximum force component: 1.0614976747618646e-09 eV/Angstrom Maximum stress component: 1.0063652787691465e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 1.11830821e-32 0.00000000e+00] [1.39821092e-17 5.84562652e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [8.47854463e-01 2.92281326e-17 2.50000000e-01] [1.00000000e+00 8.47854463e-01 2.50000000e-01] [1.52145537e-01 1.52145537e-01 2.50000000e-01] [5.14521130e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.81187796e-01 5.83333333e-01] [8.18812204e-01 4.85478870e-01 5.83333333e-01] [1.81187796e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 5.14521130e-01 9.16666667e-01] [4.85478870e-01 8.18812204e-01 9.16666667e-01] [1.52145537e-01 8.76843978e-17 7.50000000e-01] [1.00000000e+00 1.52145537e-01 7.50000000e-01] [8.47854463e-01 8.47854463e-01 7.50000000e-01] [8.18812204e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 4.85478870e-01 8.33333333e-02] [5.14521130e-01 1.81187796e-01 8.33333333e-02] [4.85478870e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.18812204e-01 4.16666667e-01] [1.81187796e-01 5.14521130e-01 4.16666667e-01]] cellpar = Cell([[2.304330960111289, -1.186086159758566e-16, 2.877765256370875e-15], [-1.1521654800556445, 1.9956091501833373, 6.924208194340606e-15], [4.099579001167773e-15, 5.2059193151958364e-15, 12.022248034930465]]) forces = [[ 5.65536722e-30 -1.39934048e-30 1.01161402e-28] [ 3.23163841e-30 -3.48455294e-44 -8.00861102e-29] [ 1.21186440e-29 1.39934048e-30 2.10752922e-30] [-4.03954802e-30 2.79868096e-30 -3.37204674e-29] [ 1.29265537e-29 4.31399370e-44 1.01161402e-28] [-2.73093131e-44 -3.46791903e-44 -8.00861102e-29] [ 1.06149767e-09 -5.46822300e-26 1.32567737e-24] [-5.30748837e-10 9.19283952e-10 3.18965097e-24] [-5.30748837e-10 -9.19283952e-10 -4.51529461e-24] [ 1.06149767e-09 -5.47270089e-26 1.32568580e-24] [-5.30748837e-10 9.19283952e-10 3.18968890e-24] [-5.30748837e-10 -9.19283952e-10 -4.51523139e-24] [ 1.06149767e-09 -5.47270089e-26 1.32564365e-24] [-5.30748837e-10 9.19283952e-10 3.18969312e-24] [-5.30748837e-10 -9.19283952e-10 -4.51531147e-24] [-1.06149767e-09 5.47270089e-26 -1.32558464e-24] [ 5.30748837e-10 -9.19283952e-10 -3.18965518e-24] [ 5.30748837e-10 9.19283952e-10 4.51531147e-24] [-1.06149767e-09 5.46374511e-26 -1.32557621e-24] [ 5.30748837e-10 -9.19283952e-10 -3.18961725e-24] [ 5.30748837e-10 9.19283952e-10 4.51526932e-24] [-1.06149767e-09 5.47270089e-26 -1.32558464e-24] [ 5.30748837e-10 -9.19283952e-10 -3.18964254e-24] [ 5.30748837e-10 9.19283952e-10 4.51529356e-24]] stress = [ 1.00636528e-10 1.00636528e-10 3.82402227e-11 -3.32041848e-25 1.39990804e-25 -3.92358354e-27] energy per atom = -21.110582000490542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0