element(s): ['H', 'Si'] AFLOW prototype label: A4B_mP20_14_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1198', '0.42040324', '0.63590172', '142.0989', '0.073948429', '0.56999054', '0.26972936', '0.30859996', '0.87492417', '0.72596794', '0.41282909', '0.42207058', '0.71969925', '0.20159378', '0.42637278', '0.73536999', '0.24890187', '0.57414252', '0.61289626'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'Si'] representative atom coordinates = [[0.92605157 0.56999054 0.80421907] [0.69140004 0.87492417 0.58263202] [0.58717091 0.42207058 0.69312984] [0.79840622 0.42637278 0.46622379] [0.75109813 0.57414252 0.63600561]] spacegroup = 14 cell = [[7.04, 0, 0], [0, 4.6748, 0], [-1.7107377394851, 0, 6.8610372099779]] ========================================= Step Time Energy fmax BFGS: 0 15:38:17 -62.313302 5.635276 BFGS: 1 15:38:17 -65.782308 2.308432 BFGS: 2 15:38:17 -65.930788 2.694618 BFGS: 3 15:38:17 -66.126041 1.721340 BFGS: 4 15:38:17 -66.007779 3.219232 BFGS: 5 15:38:17 -66.202539 0.796065 BFGS: 6 15:38:17 -66.231124 0.856034 BFGS: 7 15:38:17 -66.325287 1.363875 BFGS: 8 15:38:17 -66.423646 1.743209 BFGS: 9 15:38:17 -66.526377 2.024636 BFGS: 10 15:38:17 -66.627149 2.300024 BFGS: 11 15:38:17 -66.766753 2.276953 BFGS: 12 15:38:17 -66.890067 2.584718 BFGS: 13 15:38:17 -67.031154 2.581269 BFGS: 14 15:38:17 -67.187303 2.657052 BFGS: 15 15:38:18 -67.357834 2.437418 BFGS: 16 15:38:18 -67.484199 3.427049 BFGS: 17 15:38:18 -67.713542 2.913777 BFGS: 18 15:38:18 -67.951264 2.274062 BFGS: 19 15:38:18 -68.184900 1.963645 BFGS: 20 15:38:18 -68.432672 1.816870 BFGS: 21 15:38:18 -68.705617 1.753053 BFGS: 22 15:38:18 -69.012378 1.734919 BFGS: 23 15:38:18 -69.363950 1.748458 BFGS: 24 15:38:18 -69.775140 1.794314 BFGS: 25 15:38:18 -70.268905 1.873350 BFGS: 26 15:38:18 -70.877828 2.000958 BFGS: 27 15:38:18 -71.652170 2.212007 BFGS: 28 15:38:18 -72.672530 2.534349 BFGS: 29 15:38:18 -74.055109 3.039092 BFGS: 30 15:38:19 -75.926092 3.818863 BFGS: 31 15:38:19 -78.153359 4.799591 BFGS: 32 15:38:19 -80.718443 5.866812 BFGS: 33 15:38:19 -83.501286 6.655679 BFGS: 34 15:38:19 -86.160043 6.215000 BFGS: 35 15:38:19 -87.982515 3.890706 BFGS: 36 15:38:19 -88.239331 7.055604 BFGS: 37 15:38:19 -88.708084 1.062682 BFGS: 38 15:38:19 -88.827369 1.018085 BFGS: 39 15:38:19 -88.973289 1.138274 BFGS: 40 15:38:19 -89.112607 1.220575 BFGS: 41 15:38:19 -89.249536 1.410549 BFGS: 42 15:38:19 -89.387885 1.552059 BFGS: 43 15:38:19 -89.528168 1.683528 BFGS: 44 15:38:19 -89.669987 1.808768 BFGS: 45 15:38:20 -89.818667 1.934998 BFGS: 46 15:38:20 -89.980663 2.014996 BFGS: 47 15:38:20 -90.160289 2.074507 BFGS: 48 15:38:20 -90.360146 2.092053 BFGS: 49 15:38:20 -90.582030 2.083918 BFGS: 50 15:38:20 -90.827213 2.041897 BFGS: 51 15:38:20 -91.096337 1.976290 BFGS: 52 15:38:20 -91.390086 1.904654 BFGS: 53 15:38:20 -91.709190 1.964216 BFGS: 54 15:38:20 -92.054383 2.027965 BFGS: 55 15:38:20 -92.427450 2.097185 BFGS: 56 15:38:20 -92.830171 2.168983 BFGS: 57 15:38:20 -93.263191 2.245856 BFGS: 58 15:38:20 -93.729315 2.333219 BFGS: 59 15:38:21 -94.232946 2.429493 BFGS: 60 15:38:21 -94.775549 2.529754 BFGS: 61 15:38:21 -95.361426 2.638931 BFGS: 62 15:38:21 -95.995518 2.760350 BFGS: 63 15:38:21 -96.685552 2.890678 BFGS: 64 15:38:21 -97.437725 3.034776 BFGS: 65 15:38:21 -98.259319 3.193995 BFGS: 66 15:38:21 -99.160073 3.368919 BFGS: 67 15:38:21 -100.152005 3.563066 BFGS: 68 15:38:21 -101.248296 3.776517 BFGS: 69 15:38:21 -102.465680 4.019352 BFGS: 70 15:38:21 -103.821350 4.278964 BFGS: 71 15:38:21 -105.343769 4.568429 BFGS: 72 15:38:21 -107.063841 4.889623 BFGS: 73 15:38:22 -109.022556 5.239163 BFGS: 74 15:38:22 -111.281322 5.627014 BFGS: 75 15:38:22 -113.925333 6.053350 BFGS: 76 15:38:22 -116.905101 6.835789 BFGS: 77 15:38:22 -120.120679 8.172482 BFGS: 78 15:38:22 -123.625659 9.818590 BFGS: 79 15:38:22 -127.572881 12.025947 BFGS: 80 15:38:22 -132.362310 15.150933 BFGS: 81 15:38:22 -138.196813 18.467073 BFGS: 82 15:38:22 -143.847100 19.441848 BFGS: 83 15:38:22 -149.167231 12.616600 BFGS: 84 15:38:22 -151.277128 8.638218 BFGS: 85 15:38:22 -152.810441 8.797986 BFGS: 86 15:38:22 -154.314235 8.980819 BFGS: 87 15:38:22 -155.794748 9.103004 BFGS: 88 15:38:22 -157.505740 9.451197 BFGS: 89 15:38:22 -159.136523 9.706712 BFGS: 90 15:38:22 -160.752976 9.936795 BFGS: 91 15:38:22 -162.353595 10.119656 BFGS: 92 15:38:22 -163.941509 10.262366 BFGS: 93 15:38:23 -165.520029 10.348008 BFGS: 94 15:38:23 -167.094990 10.376781 BFGS: 95 15:38:23 -168.676561 10.352094 BFGS: 96 15:38:23 -170.269639 10.264624 BFGS: 97 15:38:23 -171.879451 10.111386 BFGS: 98 15:38:23 -173.504217 9.878773 BFGS: 99 15:38:23 -175.120503 9.557913 BFGS: 100 15:38:23 -176.682460 9.124006 BFGS: 101 15:38:23 -178.147024 8.585545 BFGS: 102 15:38:23 -179.508052 8.792388 BFGS: 103 15:38:23 -180.869478 10.127366 BFGS: 104 15:38:23 -182.307455 11.775725 BFGS: 105 15:38:23 -184.385327 14.485189 BFGS: 106 15:38:23 -187.260305 16.990055 BFGS: 107 15:38:23 -188.039257 28.552260 BFGS: 108 15:38:23 -189.974161 16.566567 BFGS: 109 15:38:23 -190.813148 16.582599 BFGS: 110 15:38:23 -191.523255 15.563444 BFGS: 111 15:38:23 -192.234199 14.914141 BFGS: 112 15:38:23 -192.888233 13.945425 BFGS: 113 15:38:23 -193.568961 12.887280 BFGS: 114 15:38:24 -194.278668 11.777673 BFGS: 115 15:38:24 -194.974650 11.077939 BFGS: 116 15:38:24 -195.659995 10.895253 BFGS: 117 15:38:24 -196.338501 10.759220 BFGS: 118 15:38:24 -197.014772 10.668197 BFGS: 119 15:38:24 -197.690514 10.611632 BFGS: 120 15:38:24 -198.367236 10.601721 BFGS: 121 15:38:24 -199.043377 10.844412 BFGS: 122 15:38:24 -199.721143 11.677696 BFGS: 123 15:38:24 -200.407342 12.509922 BFGS: 124 15:38:24 -201.121255 13.337035 BFGS: 125 15:38:24 -201.906629 14.186967 BFGS: 126 15:38:24 -202.876315 15.093409 BFGS: 127 15:38:24 -204.398939 16.187977 BFGS: 128 15:38:25 -206.930911 17.358717 BFGS: 129 15:38:25 -210.913538 18.287444 BFGS: 130 15:38:25 -216.214331 18.712548 BFGS: 131 15:38:25 -218.251957 18.691517 BFGS: 132 15:38:25 -219.656705 18.716796 BFGS: 133 15:38:25 -220.500206 18.682446 BFGS: 134 15:38:25 -221.365727 18.578044 BFGS: 135 15:38:25 -222.228701 18.420016 BFGS: 136 15:38:25 -223.078378 19.461999 BFGS: 137 15:38:25 -223.920269 21.571343 BFGS: 138 15:38:25 -224.764431 23.480343 BFGS: 139 15:38:26 -225.617650 25.030693 BFGS: 140 15:38:26 -226.481506 26.264902 BFGS: 141 15:38:26 -227.353484 27.207274 BFGS: 142 15:38:26 -228.228555 27.864329 BFGS: 143 15:38:26 -229.103532 28.223793 BFGS: 144 15:38:26 -229.998182 27.884112 BFGS: 145 15:38:26 -230.949550 28.350394 BFGS: 146 15:38:26 -231.899922 28.490364 BFGS: 147 15:38:26 -232.882603 28.042279 BFGS: 148 15:38:26 -233.966464 26.706864 BFGS: 149 15:38:26 -235.201417 24.442250 BFGS: 150 15:38:26 -236.551938 22.956082 BFGS: 151 15:38:27 -237.881507 21.102685 BFGS: 152 15:38:27 -238.961475 19.699762 BFGS: 153 15:38:27 -240.058670 17.645434 BFGS: 154 15:38:27 -241.235716 15.771928 BFGS: 155 15:38:27 -242.396094 14.877441 BFGS: 156 15:38:27 -243.528512 14.077718 BFGS: 157 15:38:27 -244.650520 13.769805 BFGS: 158 15:38:27 -245.786624 13.492624 BFGS: 159 15:38:27 -246.910164 13.173136 BFGS: 160 15:38:27 -248.023648 12.812613 BFGS: 161 15:38:27 -249.131596 12.681387 BFGS: 162 15:38:27 -250.233112 13.528663 BFGS: 163 15:38:27 -251.328806 14.250580 BFGS: 164 15:38:28 -252.414290 14.843398 BFGS: 165 15:38:28 -253.485528 15.331056 BFGS: 166 15:38:28 -254.541072 15.734740 BFGS: 167 15:38:28 -255.580136 16.077517 BFGS: 168 15:38:28 -256.601148 16.381337 BFGS: 169 15:38:28 -257.603757 16.649661 BFGS: 170 15:38:28 -258.591814 16.901428 BFGS: 171 15:38:28 -259.565863 17.138191 BFGS: 172 15:38:28 -260.528490 17.369587 BFGS: 173 15:38:28 -261.478963 17.578047 BFGS: 174 15:38:28 -262.421760 17.781640 BFGS: 175 15:38:28 -263.355116 17.974496 BFGS: 176 15:38:28 -264.281690 18.158803 BFGS: 177 15:38:28 -265.202723 18.327852 BFGS: 178 15:38:28 -266.117762 18.484786 BFGS: 179 15:38:29 -267.029600 18.623634 BFGS: 180 15:38:29 -267.939232 18.744893 BFGS: 181 15:38:29 -268.844865 18.846849 BFGS: 182 15:38:29 -269.749622 18.929797 BFGS: 183 15:38:29 -270.652141 18.990065 BFGS: 184 15:38:29 -271.553841 19.027973 BFGS: 185 15:38:29 -272.455376 19.051688 BFGS: 186 15:38:29 -273.356333 19.035329 BFGS: 187 15:38:29 -274.256758 18.999270 BFGS: 188 15:38:29 -275.156544 18.936303 BFGS: 189 15:38:29 -276.054101 18.848616 BFGS: 190 15:38:29 -276.949132 18.732849 BFGS: 191 15:38:29 -277.839907 18.595166 BFGS: 192 15:38:29 -278.725614 18.437383 BFGS: 193 15:38:29 -279.606077 18.262808 BFGS: 194 15:38:29 -280.479284 18.075822 BFGS: 195 15:38:29 -281.351085 17.884083 BFGS: 196 15:38:29 -282.225862 17.686042 BFGS: 197 15:38:30 -283.108055 17.489067 BFGS: 198 15:38:30 -284.004144 17.289980 BFGS: 199 15:38:30 -284.913503 17.093980 BFGS: 200 15:38:30 -285.793939 16.887589 BFGS: 201 15:38:30 -286.673451 17.612528 BFGS: 202 15:38:30 -287.522247 18.292883 BFGS: 203 15:38:30 -288.381761 19.041575 BFGS: 204 15:38:30 -289.221862 19.708095 BFGS: 205 15:38:30 -290.055235 20.352726 BFGS: 206 15:38:30 -290.881525 20.976310 BFGS: 207 15:38:30 -291.616822 21.276335 BFGS: 208 15:38:30 -292.397395 21.703544 BFGS: 209 15:38:30 -293.232148 22.189122 BFGS: 210 15:38:30 -294.114347 22.686571 BFGS: 211 15:38:30 -295.042636 23.177472 BFGS: 212 15:38:31 -296.016194 23.652138 BFGS: 213 15:38:31 -297.035511 24.119744 BFGS: 214 15:38:31 -298.101875 24.585550 BFGS: 215 15:38:31 -299.217399 25.054737 BFGS: 216 15:38:31 -300.383505 25.517209 BFGS: 217 15:38:31 -301.602723 25.997325 BFGS: 218 15:38:31 -302.878375 26.471278 BFGS: 219 15:38:31 -304.208147 26.960333 BFGS: 220 15:38:31 -305.597818 27.455486 BFGS: 221 15:38:31 -307.047224 27.968488 BFGS: 222 15:38:31 -308.560208 28.490118 BFGS: 223 15:38:31 -310.140318 29.023433 BFGS: 224 15:38:31 -311.790802 29.597940 BFGS: 225 15:38:31 -313.516950 30.165005 BFGS: 226 15:38:31 -315.321524 30.743642 BFGS: 227 15:38:32 -317.209644 31.340857 BFGS: 228 15:38:32 -319.186678 31.950834 BFGS: 229 15:38:32 -321.258538 32.588578 BFGS: 230 15:38:32 -323.431665 33.224667 BFGS: 231 15:38:32 -325.712824 33.871471 BFGS: 232 15:38:32 -328.107880 34.518296 BFGS: 233 15:38:32 -330.622164 35.159186 BFGS: 234 15:38:32 -333.260563 35.800802 BFGS: 235 15:38:32 -336.025385 36.397117 BFGS: 236 15:38:32 -338.914694 36.937045 BFGS: 237 15:38:32 -341.920566 37.395738 BFGS: 238 15:38:32 -345.028972 37.748749 BFGS: 239 15:38:33 -348.214722 37.948870 BFGS: 240 15:38:33 -351.447413 37.945792 BFGS: 241 15:38:33 -354.707267 37.675108 BFGS: 242 15:38:33 -357.933172 37.197365 BFGS: 243 15:38:33 -360.938136 36.278930 BFGS: 244 15:38:33 -364.107654 35.233100 BFGS: 245 15:38:33 -366.942769 33.847837 BFGS: 246 15:38:33 -369.685744 32.460546 BFGS: 247 15:38:33 -372.340514 31.085778 BFGS: 248 15:38:33 -374.982410 29.805692 BFGS: 249 15:38:33 -377.647395 28.620875 BFGS: 250 15:38:33 -380.350395 27.482661 BFGS: 251 15:38:33 -383.117151 26.397081 BFGS: 252 15:38:34 -385.932559 25.318024 BFGS: 253 15:38:34 -388.814012 25.340119 BFGS: 254 15:38:34 -391.642730 25.360890 BFGS: 255 15:38:34 -393.996606 24.846710 BFGS: 256 15:38:34 -396.027294 24.361794 BFGS: 257 15:38:34 -397.793411 23.590619 BFGS: 258 15:38:34 -399.388165 22.907769 BFGS: 259 15:38:34 -400.845264 22.050868 BFGS: 260 15:38:34 -402.214314 21.326925 BFGS: 261 15:38:34 -403.509183 20.457265 BFGS: 262 15:38:34 -404.759935 19.739641 BFGS: 263 15:38:34 -405.962484 18.842587 BFGS: 264 15:38:35 -407.144739 18.182427 BFGS: 265 15:38:35 -408.288765 17.208484 BFGS: 266 15:38:35 -409.437041 16.568818 BFGS: 267 15:38:35 -410.560061 15.448057 BFGS: 268 15:38:35 -411.707894 14.736320 BFGS: 269 15:38:35 -412.852475 14.592091 BFGS: 270 15:38:35 -414.028938 14.103282 BFGS: 271 15:38:35 -415.223005 13.735203 BFGS: 272 15:38:35 -416.452408 13.634426 BFGS: 273 15:38:35 -417.710001 13.805098 BFGS: 274 15:38:35 -419.000433 14.001302 BFGS: 275 15:38:36 -420.325544 14.182044 BFGS: 276 15:38:36 -421.682676 14.345741 BFGS: 277 15:38:36 -423.075981 14.522198 BFGS: 278 15:38:36 -424.495260 14.643213 BFGS: 279 15:38:36 -425.952459 14.807014 BFGS: 280 15:38:36 -427.425632 14.864159 BFGS: 281 15:38:36 -428.935236 15.008991 BFGS: 282 15:38:36 -430.445287 14.936547 BFGS: 283 15:38:36 -431.988370 15.003823 BFGS: 284 15:38:36 -433.503645 14.706873 BFGS: 285 15:38:37 -435.000975 14.630130 BFGS: 286 15:38:37 -436.420938 14.036023 BFGS: 287 15:38:37 -437.818991 13.804181 BFGS: 288 15:38:37 -439.142560 14.184788 BFGS: 289 15:38:37 -440.430366 14.040414 BFGS: 290 15:38:37 -441.656360 14.142727 BFGS: 291 15:38:37 -442.826511 13.976534 BFGS: 292 15:38:37 -443.957997 13.731040 BFGS: 293 15:38:37 -445.013370 13.653650 BFGS: 294 15:38:38 -446.047587 13.329696 BFGS: 295 15:38:38 -446.931149 13.446218 BFGS: 296 15:38:38 -447.677497 13.647867 BFGS: 297 15:38:38 -448.342022 14.131177 BFGS: 298 15:38:38 -448.957593 14.932996 BFGS: 299 15:38:38 -449.615620 15.571155 BFGS: 300 15:38:38 -450.320744 16.411570 BFGS: 301 15:38:38 -451.133560 16.840358 BFGS: 302 15:38:38 -451.993527 17.277404 BFGS: 303 15:38:39 -452.922321 17.333915 BFGS: 304 15:38:39 -453.851416 17.307260 BFGS: 305 15:38:39 -454.795685 17.004087 BFGS: 306 15:38:39 -455.712813 16.610630 BFGS: 307 15:38:39 -456.578369 16.052988 BFGS: 308 15:38:39 -457.380197 15.452133 BFGS: 309 15:38:39 -458.124942 14.774297 BFGS: 310 15:38:39 -458.824770 14.085128 BFGS: 311 15:38:40 -459.482108 13.384608 BFGS: 312 15:38:40 -460.106934 12.692396 BFGS: 313 15:38:40 -460.700687 11.982233 BFGS: 314 15:38:40 -461.274467 11.296985 BFGS: 315 15:38:40 -461.827276 10.619833 BFGS: 316 15:38:40 -462.373826 9.969064 BFGS: 317 15:38:41 -462.904641 9.347607 BFGS: 318 15:38:41 -463.458144 8.885566 BFGS: 319 15:38:41 -463.967563 9.010117 BFGS: 320 15:38:41 -464.789750 9.711664 BFGS: 321 15:38:41 -465.464656 10.080419 BFGS: 322 15:38:41 -466.107026 10.528545 BFGS: 323 15:38:41 -467.545918 11.125007 BFGS: 324 15:38:41 -468.738622 11.710740 BFGS: 325 15:38:41 -469.974553 12.952334 BFGS: 326 15:38:42 -471.354275 13.419617 BFGS: 327 15:38:42 -472.744989 14.335429 BFGS: 328 15:38:42 -474.151862 15.457835 BFGS: 329 15:38:42 -475.587951 16.583951 BFGS: 330 15:38:42 -477.058351 17.580154 BFGS: 331 15:38:42 -478.569009 18.417186 BFGS: 332 15:38:42 -480.222791 19.140836 BFGS: 333 15:38:42 -482.120211 20.048752 BFGS: 334 15:38:43 -483.927867 21.360121 BFGS: 335 15:38:43 -485.695140 23.011671 BFGS: 336 15:38:43 -487.258319 24.272679 BFGS: 337 15:38:43 -488.662949 25.015473 BFGS: 338 15:38:43 -489.814528 25.364055 BFGS: 339 15:38:43 -490.957912 25.316187 BFGS: 340 15:38:43 -492.027119 25.662360 BFGS: 341 15:38:44 -493.236137 26.058731 BFGS: 342 15:38:44 -494.378340 26.560099 BFGS: 343 15:38:44 -495.615490 26.870181 BFGS: 344 15:38:44 -496.862408 27.157659 BFGS: 345 15:38:44 -498.154001 27.344571 BFGS: 346 15:38:44 -499.468876 27.462100 BFGS: 347 15:38:44 -500.814215 27.485482 BFGS: 348 15:38:44 -502.185599 27.404822 BFGS: 349 15:38:45 -503.589603 27.183418 BFGS: 350 15:38:45 -505.045510 26.812010 BFGS: 351 15:38:45 -506.603737 26.293067 BFGS: 352 15:38:45 -508.310995 25.676820 BFGS: 353 15:38:45 -510.176118 24.935366 BFGS: 354 15:38:45 -512.197595 24.085874 BFGS: 355 15:38:45 -514.342591 23.062172 BFGS: 356 15:38:45 -516.546299 21.846982 BFGS: 357 15:38:46 -518.741866 20.347288 BFGS: 358 15:38:46 -520.857599 18.474101 BFGS: 359 15:38:46 -522.725697 16.195490 BFGS: 360 15:38:46 -524.206839 15.545942 BFGS: 361 15:38:46 -525.457277 15.447165 BFGS: 362 15:38:47 -526.634765 15.411139 BFGS: 363 15:38:47 -527.752970 15.427699 BFGS: 364 15:38:47 -528.815727 15.555342 BFGS: 365 15:38:47 -529.821502 15.863169 BFGS: 366 15:38:47 -530.676735 16.014839 BFGS: 367 15:38:47 -531.523210 15.913669 BFGS: 368 15:38:47 -532.284029 15.989596 BFGS: 369 15:38:47 -533.038794 15.902278 BFGS: 370 15:38:48 -533.749790 15.768142 BFGS: 371 15:38:48 -534.443764 15.468376 BFGS: 372 15:38:48 -535.102493 15.064845 BFGS: 373 15:38:48 -535.760890 14.472582 BFGS: 374 15:38:48 -536.417955 13.842975 BFGS: 375 15:38:48 -537.030317 13.090768 BFGS: 376 15:38:48 -537.614218 12.390642 BFGS: 377 15:38:48 -538.167193 11.414158 BFGS: 378 15:38:48 -538.706438 11.088419 BFGS: 379 15:38:49 -539.233660 11.310078 BFGS: 380 15:38:49 -539.739603 10.780816 BFGS: 381 15:38:49 -540.219567 10.176619 BFGS: 382 15:38:49 -540.646039 9.221638 BFGS: 383 15:38:49 -540.970769 8.250302 BFGS: 384 15:38:49 -541.231956 8.034020 BFGS: 385 15:38:49 -541.533780 6.029001 BFGS: 386 15:38:49 -541.693182 7.301601 BFGS: 387 15:38:50 -541.826274 8.130277 BFGS: 388 15:38:50 -542.061671 5.220549 BFGS: 389 15:38:50 -542.192592 5.440087 BFGS: 390 15:38:50 -542.377189 6.183836 BFGS: 391 15:38:50 -542.558816 6.407970 BFGS: 392 15:38:50 -542.821238 6.870691 BFGS: 393 15:38:50 -543.195672 7.236131 BFGS: 394 15:38:50 -543.557514 7.045576 BFGS: 395 15:38:50 -543.852611 6.271201 BFGS: 396 15:38:51 -544.022361 5.581932 BFGS: 397 15:38:51 -544.117243 5.876725 BFGS: 398 15:38:51 -544.161922 5.334550 BFGS: 399 15:38:51 -544.191239 5.489886 BFGS: 400 15:38:51 -544.202333 5.292945 BFGS: 401 15:38:51 -544.220597 5.384681 BFGS: 402 15:38:51 -544.230952 5.539423 BFGS: 403 15:38:51 -544.278397 6.344176 BFGS: 404 15:38:52 -544.317284 6.945321 BFGS: 405 15:38:52 -544.367225 7.393787 BFGS: 406 15:38:52 -544.405271 7.182960 BFGS: 407 15:38:52 -544.465348 6.395496 BFGS: 408 15:38:52 -544.580481 5.338202 BFGS: 409 15:38:52 -544.833706 5.265763 BFGS: 410 15:38:52 -545.283383 5.194851 BFGS: 411 15:38:52 -545.878521 4.842107 BFGS: 412 15:38:53 -546.214568 3.896323 BFGS: 413 15:38:53 -546.381112 2.497889 BFGS: 414 15:38:53 -546.476688 2.434525 BFGS: 415 15:38:53 -546.525363 1.872682 BFGS: 416 15:38:53 -546.567714 1.566426 BFGS: 417 15:38:53 -546.587013 1.079206 BFGS: 418 15:38:53 -546.597835 0.937583 BFGS: 419 15:38:53 -546.602785 0.898176 BFGS: 420 15:38:54 -546.606289 0.925657 BFGS: 421 15:38:54 -546.607686 0.906073 BFGS: 422 15:38:54 -546.608441 0.918800 BFGS: 423 15:38:54 -546.608680 0.910233 BFGS: 424 15:38:54 -546.609149 0.897851 BFGS: 425 15:38:54 -546.609559 0.889300 BFGS: 426 15:38:54 -546.610880 0.901315 BFGS: 427 15:38:54 -546.613600 0.890008 BFGS: 428 15:38:55 -546.619289 0.825262 BFGS: 429 15:38:55 -546.627817 0.639852 BFGS: 430 15:38:55 -546.636233 0.652125 BFGS: 431 15:38:55 -546.640410 0.493143 BFGS: 432 15:38:55 -546.641641 0.389850 BFGS: 433 15:38:55 -546.641899 0.368560 BFGS: 434 15:38:55 -546.641968 0.358591 BFGS: 435 15:38:55 -546.641986 0.357881 BFGS: 436 15:38:56 -546.641994 0.359719 BFGS: 437 15:38:56 -546.641997 0.362208 BFGS: 438 15:38:56 -546.641999 0.360358 BFGS: 439 15:38:56 -546.642000 0.359037 BFGS: 440 15:38:56 -546.642000 0.358210 BFGS: 441 15:38:56 -546.642000 0.357208 BFGS: 442 15:38:56 -546.642000 0.357082 BFGS: 443 15:38:56 -546.642000 0.356659 BFGS: 444 15:38:57 -546.642000 0.356608 BFGS: 445 15:38:57 -546.642000 0.356344 BFGS: 446 15:38:57 -546.642000 0.356039 BFGS: 447 15:38:57 -546.642001 0.355471 BFGS: 448 15:38:57 -546.642002 0.354586 BFGS: 449 15:38:57 -546.642004 0.353092 BFGS: 450 15:38:57 -546.642010 0.350604 BFGS: 451 15:38:57 -546.642027 0.346337 BFGS: 452 15:38:58 -546.642070 0.338864 BFGS: 453 15:38:58 -546.642181 0.325401 BFGS: 454 15:38:58 -546.642461 0.300761 BFGS: 455 15:38:58 -546.643139 0.327479 BFGS: 456 15:38:58 -546.644308 0.336379 BFGS: 457 15:38:58 -546.646731 0.272506 BFGS: 458 15:38:58 -546.648308 0.172275 BFGS: 459 15:38:58 -546.648900 0.052763 BFGS: 460 15:38:59 -546.648963 0.005409 BFGS: 461 15:38:59 -546.648964 0.000938 BFGS: 462 15:38:59 -546.648964 0.000068 BFGS: 463 15:38:59 -546.648964 0.000023 BFGS: 464 15:38:59 -546.648964 0.000004 BFGS: 465 15:38:59 -546.648964 0.000001 BFGS: 466 15:38:59 -546.648964 0.000000 BFGS: 467 15:39:00 -546.648964 0.000000 BFGS: 468 15:39:00 -546.648964 0.000000 BFGS: 469 15:39:00 -546.648964 0.000000 BFGS: 470 15:39:00 -546.648964 0.000000 Minimization converged after 470 steps. Maximum force component: 1.0180245135055742e-08 eV/Angstrom Maximum stress component: 6.149799001113206e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si', 'Si', 'Si'] basis = [[0.56635721 0.52526091 0.55957985] [0.43364279 0.02526091 0.94042015] [0.43364279 0.47473909 0.44042015] [0.56635721 0.97473909 0.05957985] [0.43364279 0.02526091 0.44042015] [0.56635721 0.52526091 0.05957985] [0.56635721 0.97473909 0.55957985] [0.43364279 0.47473909 0.94042015] [0.47302568 0.25 0.5413093 ] [0.52697432 0.75 0.9586907 ] [0.52697432 0.75 0.4586907 ] [0.47302568 0.25 0.0413093 ] [0.69231041 0.75 0.56421384] [0.30768959 0.25 0.93578616] [0.30768959 0.25 0.43578616] [0.69231041 0.75 0.06421384] [0.22687074 0.75 0.66162607] [0.77312926 0.25 0.83837393] [0.77312926 0.25 0.33837393] [0.22687074 0.75 0.16162607]] cellpar = Cell([[3.2927090956565737, -2.8166163537577364e-17, -0.48713065677403555], [-8.637445614280072e-18, 2.0008017505262927, -3.237201753844023e-17], [-0.2523165008869503, -2.446682518667566e-17, 4.197615755023408]]) forces = [[ 1.13067319e-09 -1.01802451e-08 3.18298456e-09] [-1.13067319e-09 -1.01802451e-08 -3.18298456e-09] [-1.13067319e-09 1.01802451e-08 -3.18298456e-09] [ 1.13067319e-09 1.01802451e-08 3.18298456e-09] [-5.76061703e-09 3.76702116e-09 -4.38111970e-09] [ 5.76061703e-09 3.76702116e-09 4.38111970e-09] [ 5.76061703e-09 -3.76702116e-09 4.38111970e-09] [-5.76061703e-09 -3.76702116e-09 -4.38111970e-09] [ 4.31586535e-09 1.27621233e-09 7.89536741e-09] [-4.31586535e-09 1.27621233e-09 -7.89536741e-09] [-4.31586535e-09 -1.27621233e-09 -7.89536741e-09] [ 4.31586535e-09 -1.27621233e-09 7.89536741e-09] [ 3.05783685e-09 2.36843732e-09 1.32107063e-09] [-3.05783685e-09 2.36843732e-09 -1.32107063e-09] [-3.05783685e-09 -2.36843732e-09 -1.32107063e-09] [ 3.05783685e-09 -2.36843732e-09 1.32107063e-09] [ 2.03695624e-09 -9.59228852e-10 -1.23264051e-09] [-2.03695624e-09 -9.59228852e-10 1.23264051e-09] [-2.03695624e-09 9.59228852e-10 1.23264051e-09] [ 2.03695624e-09 9.59228852e-10 -1.23264051e-09]] stress = [-4.33293891e-10 -6.14979900e-10 -2.98345596e-10 5.08732613e-28 5.24510754e-11 -9.33147416e-28] energy per atom = -27.332448210377795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A4B_mP20_14_4e_e, while relaxed is A4B_mP10_11_2ef_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.