element(s): ['H', 'O', 'Zn'] AFLOW prototype label: A2B2C_oP20_19_2a_2a_a Parameter names: ['a', 'b/a', 'c/a', '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: ['4.8837', '1.0514978', '1.6569404', '0.63587808', '0.6156624', '0.78848438', '0.80137444', '0.083868722', '0.10136925', '0.85631681', '0.90248311', '0.073876467', '0.80921027', '0.64321254', '0.72551966', '0.94384107', '0.32979735', '0.62698394'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'O', 'O', 'Zn'] representative atom coordinates = [[0.63587808 0.6156624 0.78848438] [0.80137444 0.08386872 0.10136925] [0.85631681 0.90248311 0.07387647] [0.80921027 0.64321254 0.72551966] [0.94384107 0.32979735 0.62698394]] spacegroup = 19 cell = [[4.8837, 0, 0], [0, 5.1352, 0], [0, 0, 8.092]] ========================================= Step Time Energy fmax BFGS: 0 11:09:53 -61.543507 7.2771 BFGS: 1 11:09:53 -50.999862 58.0565 BFGS: 2 11:09:54 -62.159467 6.0222 BFGS: 3 11:09:54 -61.046333 10.1882 BFGS: 4 11:09:54 -62.633543 2.4239 BFGS: 5 11:09:54 -62.873770 1.7003 BFGS: 6 11:09:54 -63.177725 2.4623 BFGS: 7 11:09:54 -63.483299 3.2713 BFGS: 8 11:09:54 -63.791727 3.9544 BFGS: 9 11:09:54 -64.109540 5.4678 BFGS: 10 11:09:54 -64.448642 7.0360 BFGS: 11 11:09:54 -64.829552 8.5591 BFGS: 12 11:09:54 -65.291894 9.8934 BFGS: 13 11:09:54 -65.914603 10.7823 BFGS: 14 11:09:54 -66.831219 10.8196 BFGS: 15 11:09:55 -68.205732 10.2245 BFGS: 16 11:09:55 -70.018329 10.3457 BFGS: 17 11:09:55 -72.386090 12.0537 BFGS: 18 11:09:56 -75.577734 14.3301 BFGS: 19 11:09:56 -79.613582 15.7407 BFGS: 20 11:09:56 -83.658147 10.7427 BFGS: 21 11:09:57 -82.226400 33.5926 BFGS: 22 11:09:57 -84.715257 9.0640 BFGS: 23 11:09:57 -85.074038 5.5915 BFGS: 24 11:09:58 -85.768764 4.0631 BFGS: 25 11:09:58 -86.321145 3.1997 BFGS: 26 11:09:58 -86.835118 3.0409 BFGS: 27 11:09:58 -87.338640 3.6486 BFGS: 28 11:09:58 -87.837453 4.3080 BFGS: 29 11:09:58 -88.331672 4.7796 BFGS: 30 11:09:58 -88.818100 5.1063 BFGS: 31 11:09:58 -89.295836 5.3219 BFGS: 32 11:09:58 -89.763251 5.4713 BFGS: 33 11:09:58 -90.220693 5.5663 BFGS: 34 11:09:58 -90.670022 5.8738 BFGS: 35 11:09:58 -91.113314 6.2543 BFGS: 36 11:09:58 -91.552623 6.6208 BFGS: 37 11:09:58 -91.989728 6.9698 BFGS: 38 11:09:58 -92.426528 7.3037 BFGS: 39 11:09:58 -92.863156 7.6152 BFGS: 40 11:09:58 -93.301142 7.9185 BFGS: 41 11:09:58 -93.739640 8.2077 BFGS: 42 11:09:58 -94.179042 8.4827 BFGS: 43 11:09:58 -94.618580 8.7461 BFGS: 44 11:09:58 -95.058384 9.0006 BFGS: 45 11:09:58 -95.498808 9.2344 BFGS: 46 11:09:58 -95.939438 10.0682 BFGS: 47 11:09:58 -96.378930 11.0184 BFGS: 48 11:09:58 -96.817494 12.0021 BFGS: 49 11:09:58 -97.254854 13.0031 BFGS: 50 11:09:58 -97.691236 14.0378 BFGS: 51 11:09:58 -98.125644 15.0769 BFGS: 52 11:09:58 -98.558638 16.1422 BFGS: 53 11:09:59 -98.990739 17.2233 BFGS: 54 11:09:59 -99.421744 18.3064 BFGS: 55 11:09:59 -99.851085 19.3992 BFGS: 56 11:09:59 -100.279615 20.5104 BFGS: 57 11:09:59 -100.706628 21.6098 BFGS: 58 11:09:59 -101.132462 22.7147 BFGS: 59 11:09:59 -101.556428 23.8140 BFGS: 60 11:09:59 -101.978610 24.9105 BFGS: 61 11:09:59 -102.398424 25.9987 BFGS: 62 11:09:59 -102.816397 27.0828 BFGS: 63 11:09:59 -103.232428 28.1555 BFGS: 64 11:09:59 -103.646557 29.2137 BFGS: 65 11:09:59 -104.058894 30.2579 BFGS: 66 11:09:59 -104.470384 31.2835 BFGS: 67 11:09:59 -104.880326 32.3051 BFGS: 68 11:09:59 -105.288617 33.3120 BFGS: 69 11:10:00 -105.695210 34.3036 BFGS: 70 11:10:00 -106.099996 35.2788 BFGS: 71 11:10:00 -106.502556 36.2335 BFGS: 72 11:10:00 -106.902468 37.1641 BFGS: 73 11:10:00 -107.298987 38.0649 BFGS: 74 11:10:00 -107.691190 38.9266 BFGS: 75 11:10:00 -108.078273 39.7414 BFGS: 76 11:10:00 -108.459240 40.4943 BFGS: 77 11:10:00 -108.833885 41.1807 BFGS: 78 11:10:00 -109.203050 41.7980 BFGS: 79 11:10:00 -109.567372 42.3366 BFGS: 80 11:10:00 -109.928978 42.8093 BFGS: 81 11:10:00 -110.289621 43.2255 BFGS: 82 11:10:00 -110.651026 43.5930 BFGS: 83 11:10:00 -111.012025 43.9299 BFGS: 84 11:10:00 -111.372333 44.2435 BFGS: 85 11:10:00 -111.731788 44.5215 BFGS: 86 11:10:00 -112.090689 44.7779 BFGS: 87 11:10:00 -112.448952 44.9947 BFGS: 88 11:10:00 -112.806730 45.1909 BFGS: 89 11:10:00 -113.164076 45.3497 BFGS: 90 11:10:00 -113.520502 45.4965 BFGS: 91 11:10:00 -113.875801 45.6055 BFGS: 92 11:10:01 -114.229566 45.7081 BFGS: 93 11:10:01 -114.582301 45.7710 BFGS: 94 11:10:01 -114.933873 45.8405 BFGS: 95 11:10:01 -115.285803 45.8669 BFGS: 96 11:10:01 -115.639112 45.9184 BFGS: 97 11:10:01 -115.994560 45.9038 BFGS: 98 11:10:01 -116.351174 45.9590 BFGS: 99 11:10:01 -116.710529 45.8951 BFGS: 100 11:10:02 -117.071600 45.9901 BFGS: 101 11:10:02 -117.437954 45.7030 BFGS: 102 11:10:02 -117.801050 44.9778 BFGS: 103 11:10:03 -118.181427 45.1045 BFGS: 104 11:10:03 -118.562368 44.9434 BFGS: 105 11:10:03 -118.956533 44.9698 BFGS: 106 11:10:04 -119.356434 44.7790 BFGS: 107 11:10:04 -119.775852 44.8117 BFGS: 108 11:10:04 -120.206738 44.4258 BFGS: 109 11:10:05 -120.689457 45.4118 BFGS: 110 11:10:05 -121.170413 45.7349 BFGS: 111 11:10:05 -121.753435 44.5383 BFGS: 112 11:10:05 -122.330084 43.0173 BFGS: 113 11:10:06 -123.022005 43.4906 BFGS: 114 11:10:06 -123.696727 43.5267 BFGS: 115 11:10:06 -124.501868 40.8742 BFGS: 116 11:10:07 -125.316212 39.5077 BFGS: 117 11:10:08 -126.262491 42.1672 BFGS: 118 11:10:08 -127.223082 41.7593 BFGS: 119 11:10:09 -128.115978 41.5822 BFGS: 120 11:10:10 -129.468727 39.2153 BFGS: 121 11:10:10 -130.707862 34.5869 BFGS: 122 11:10:11 -132.062675 33.3292 BFGS: 123 11:10:11 -133.481360 31.4853 BFGS: 124 11:10:11 -134.905225 29.6312 BFGS: 125 11:10:12 -136.300491 27.7349 BFGS: 126 11:10:12 -137.617898 25.9736 BFGS: 127 11:10:12 -138.799131 24.5418 BFGS: 128 11:10:13 -139.872354 23.5106 BFGS: 129 11:10:14 -140.950894 22.6172 BFGS: 130 11:10:14 -142.071025 21.7792 BFGS: 131 11:10:15 -143.246318 20.9706 BFGS: 132 11:10:15 -144.492529 20.1372 BFGS: 133 11:10:16 -145.816920 19.2403 BFGS: 134 11:10:16 -147.287545 17.7638 BFGS: 135 11:10:16 -148.754436 16.1450 BFGS: 136 11:10:16 -150.151089 14.5294 BFGS: 137 11:10:17 -151.468763 13.0713 BFGS: 138 11:10:17 -152.732549 11.7777 BFGS: 139 11:10:17 -153.974766 10.6120 BFGS: 140 11:10:17 -155.143694 10.5579 BFGS: 141 11:10:17 -156.234362 10.6310 BFGS: 142 11:10:18 -157.279602 10.6886 BFGS: 143 11:10:18 -158.290733 10.7234 BFGS: 144 11:10:18 -159.282624 10.7555 BFGS: 145 11:10:18 -160.261326 10.7727 BFGS: 146 11:10:18 -161.234955 10.7958 BFGS: 147 11:10:18 -162.199138 10.8068 BFGS: 148 11:10:19 -163.162796 10.8109 BFGS: 149 11:10:19 -164.135114 10.8176 BFGS: 150 11:10:19 -165.111291 10.8198 BFGS: 151 11:10:19 -166.095729 10.8244 BFGS: 152 11:10:19 -167.092581 10.8209 BFGS: 153 11:10:19 -168.109331 10.8151 BFGS: 154 11:10:19 -169.142470 10.8107 BFGS: 155 11:10:19 -170.193533 10.8230 BFGS: 156 11:10:19 -171.250787 10.8034 BFGS: 157 11:10:19 -172.339889 10.7848 BFGS: 158 11:10:19 -173.448009 10.7603 BFGS: 159 11:10:19 -174.588426 10.7359 BFGS: 160 11:10:19 -175.749571 10.8735 BFGS: 161 11:10:19 -176.948117 11.5807 BFGS: 162 11:10:19 -178.169846 12.9172 BFGS: 163 11:10:20 -179.439060 14.3400 BFGS: 164 11:10:20 -180.735072 15.8206 BFGS: 165 11:10:20 -182.088223 17.3780 BFGS: 166 11:10:20 -183.471186 18.9569 BFGS: 167 11:10:20 -184.868449 20.5160 BFGS: 168 11:10:20 -186.243891 21.9812 BFGS: 169 11:10:20 -187.621553 23.3555 BFGS: 170 11:10:20 -188.975801 24.5922 BFGS: 171 11:10:20 -190.330836 25.7232 BFGS: 172 11:10:20 -191.670210 26.7254 BFGS: 173 11:10:20 -193.010350 27.6370 BFGS: 174 11:10:20 -194.337182 28.4451 BFGS: 175 11:10:20 -195.660608 29.1697 BFGS: 176 11:10:20 -196.973617 29.8086 BFGS: 177 11:10:20 -198.280008 30.3732 BFGS: 178 11:10:20 -199.574875 30.8660 BFGS: 179 11:10:20 -200.858040 31.2968 BFGS: 180 11:10:21 -202.127153 31.6716 BFGS: 181 11:10:21 -203.380672 31.9909 BFGS: 182 11:10:21 -204.619358 32.2687 BFGS: 183 11:10:21 -205.843041 32.5129 BFGS: 184 11:10:21 -207.054265 32.7267 BFGS: 185 11:10:21 -208.249955 32.9147 BFGS: 186 11:10:21 -209.430692 33.0819 BFGS: 187 11:10:21 -210.598098 33.2216 BFGS: 188 11:10:21 -211.754703 33.3485 BFGS: 189 11:10:21 -212.897593 33.4550 BFGS: 190 11:10:21 -214.030269 33.5489 BFGS: 191 11:10:21 -215.147382 33.6126 BFGS: 192 11:10:21 -216.255912 33.6540 BFGS: 193 11:10:21 -217.340876 33.6490 BFGS: 194 11:10:21 -218.421970 33.6357 BFGS: 195 11:10:21 -219.473234 33.5599 BFGS: 196 11:10:22 -220.516551 33.4725 BFGS: 197 11:10:22 -221.537019 33.3272 BFGS: 198 11:10:22 -222.541614 33.1543 BFGS: 199 11:10:22 -223.526899 32.9279 BFGS: 200 11:10:22 -224.492732 32.6621 BFGS: 201 11:10:22 -225.438300 32.3494 BFGS: 202 11:10:22 -226.362244 32.0186 BFGS: 203 11:10:22 -227.265751 31.6589 BFGS: 204 11:10:22 -228.146654 31.2988 BFGS: 205 11:10:22 -229.008675 30.9412 BFGS: 206 11:10:22 -229.850942 30.6074 BFGS: 207 11:10:22 -230.678274 30.3003 BFGS: 208 11:10:22 -231.488399 30.0314 BFGS: 209 11:10:22 -232.289094 29.7960 BFGS: 210 11:10:23 -233.072489 29.6080 BFGS: 211 11:10:23 -233.850374 29.4594 BFGS: 212 11:10:23 -234.615661 29.3370 BFGS: 213 11:10:23 -235.380561 29.2573 BFGS: 214 11:10:23 -236.133404 29.1779 BFGS: 215 11:10:23 -236.885702 29.1439 BFGS: 216 11:10:23 -237.628224 29.0965 BFGS: 217 11:10:23 -238.372590 29.0889 BFGS: 218 11:10:23 -239.111267 29.0504 BFGS: 219 11:10:23 -239.851985 29.0510 BFGS: 220 11:10:23 -240.592037 29.0029 BFGS: 221 11:10:23 -241.335133 28.9960 BFGS: 222 11:10:23 -242.084373 28.9251 BFGS: 223 11:10:23 -242.837353 28.8955 BFGS: 224 11:10:24 -243.602994 28.7842 BFGS: 225 11:10:24 -244.378660 28.7092 BFGS: 226 11:10:24 -245.174489 28.5489 BFGS: 227 11:10:24 -245.989459 28.4052 BFGS: 228 11:10:24 -246.835340 28.1795 BFGS: 229 11:10:24 -247.709543 27.9578 BFGS: 230 11:10:24 -248.628879 27.6411 BFGS: 231 11:10:24 -249.590636 27.3204 BFGS: 232 11:10:24 -250.616588 26.8880 BFGS: 233 11:10:24 -251.712641 26.4489 BFGS: 234 11:10:24 -252.899028 25.8872 BFGS: 235 11:10:25 -254.190441 25.3147 BFGS: 236 11:10:25 -255.606044 24.6063 BFGS: 237 11:10:25 -257.159766 23.9176 BFGS: 238 11:10:25 -258.869204 23.3223 BFGS: 239 11:10:25 -260.720703 24.2377 BFGS: 240 11:10:25 -262.675407 24.9650 BFGS: 241 11:10:25 -264.630357 25.2210 BFGS: 242 11:10:25 -266.482584 24.7848 BFGS: 243 11:10:25 -268.245920 23.6773 BFGS: 244 11:10:25 -269.971331 22.1207 BFGS: 245 11:10:26 -271.675437 20.5018 BFGS: 246 11:10:26 -273.333149 20.0353 BFGS: 247 11:10:26 -274.978145 20.0381 BFGS: 248 11:10:26 -276.595290 20.0369 BFGS: 249 11:10:26 -278.238370 20.2620 BFGS: 250 11:10:26 -279.865232 20.2712 BFGS: 251 11:10:26 -281.533999 20.6583 BFGS: 252 11:10:26 -282.774077 19.9922 BFGS: 253 11:10:26 -283.951387 20.0250 BFGS: 254 11:10:26 -284.862701 18.4792 BFGS: 255 11:10:27 -285.990588 16.6684 BFGS: 256 11:10:27 -287.180347 14.0112 BFGS: 257 11:10:27 -288.407552 10.8553 BFGS: 258 11:10:27 -289.384145 8.5554 BFGS: 259 11:10:27 -289.948336 9.6946 BFGS: 260 11:10:27 -290.332865 11.2125 BFGS: 261 11:10:27 -290.792274 12.2279 BFGS: 262 11:10:27 -291.292253 12.9624 BFGS: 263 11:10:27 -291.760743 13.3483 BFGS: 264 11:10:27 -292.200759 13.5300 BFGS: 265 11:10:27 -292.619296 13.5777 BFGS: 266 11:10:28 -293.017766 13.5226 BFGS: 267 11:10:28 -293.397114 13.3823 BFGS: 268 11:10:28 -293.758842 13.1471 BFGS: 269 11:10:28 -294.100856 12.7812 BFGS: 270 11:10:28 -294.423610 12.2213 BFGS: 271 11:10:28 -294.729214 11.3607 BFGS: 272 11:10:28 -295.020496 10.1947 BFGS: 273 11:10:28 -295.356523 8.5573 BFGS: 274 11:10:28 -295.779422 8.0677 BFGS: 275 11:10:28 -296.458324 9.6899 BFGS: 276 11:10:28 -297.130994 7.6443 BFGS: 277 11:10:28 -298.127343 9.5134 BFGS: 278 11:10:29 -298.812407 9.1813 BFGS: 279 11:10:29 -299.325944 9.7489 BFGS: 280 11:10:29 -299.781042 11.4042 BFGS: 281 11:10:29 -300.277725 12.5173 BFGS: 282 11:10:29 -300.801712 12.7664 BFGS: 283 11:10:29 -301.382514 12.6886 BFGS: 284 11:10:29 -302.047411 12.0043 BFGS: 285 11:10:29 -302.783727 11.6047 BFGS: 286 11:10:29 -303.692602 10.7835 BFGS: 287 11:10:29 -304.565469 10.4577 BFGS: 288 11:10:29 -305.598869 10.2523 BFGS: 289 11:10:29 -306.756088 9.8016 BFGS: 290 11:10:29 -307.857921 9.6636 BFGS: 291 11:10:30 -308.879279 9.4099 BFGS: 292 11:10:30 -309.780936 9.4552 BFGS: 293 11:10:30 -310.519312 9.5737 BFGS: 294 11:10:30 -311.213808 9.7272 BFGS: 295 11:10:31 -311.812914 10.1014 BFGS: 296 11:10:31 -312.371462 10.4396 BFGS: 297 11:10:31 -312.872743 10.8868 BFGS: 298 11:10:31 -313.335901 11.3651 BFGS: 299 11:10:32 -313.761389 11.9123 BFGS: 300 11:10:32 -314.153576 12.5290 BFGS: 301 11:10:32 -314.522379 13.1887 BFGS: 302 11:10:33 -314.863062 13.9604 BFGS: 303 11:10:33 -315.207182 14.7400 BFGS: 304 11:10:33 -315.523355 15.6612 BFGS: 305 11:10:34 -315.892112 16.5058 BFGS: 306 11:10:34 -316.232379 17.5106 BFGS: 307 11:10:34 -316.685420 18.2329 BFGS: 308 11:10:35 -317.172300 19.0327 BFGS: 309 11:10:35 -317.777363 18.4357 BFGS: 310 11:10:35 -318.352753 16.9098 BFGS: 311 11:10:36 -318.711029 15.5685 BFGS: 312 11:10:36 -319.056081 15.2990 BFGS: 313 11:10:36 -319.336559 15.0069 BFGS: 314 11:10:37 -319.633628 14.5355 BFGS: 315 11:10:37 -320.021385 14.0851 BFGS: 316 11:10:38 -320.392860 13.7318 BFGS: 317 11:10:38 -320.780145 13.5080 BFGS: 318 11:10:39 -321.189618 13.3147 BFGS: 319 11:10:39 -321.612773 13.1605 BFGS: 320 11:10:40 -322.050012 13.0239 BFGS: 321 11:10:40 -322.495246 12.8967 BFGS: 322 11:10:41 -322.950985 12.7773 BFGS: 323 11:10:41 -323.412283 12.6532 BFGS: 324 11:10:42 -323.879975 12.5245 BFGS: 325 11:10:42 -324.352069 12.3821 BFGS: 326 11:10:43 -324.827848 12.2253 BFGS: 327 11:10:44 -325.305612 12.0510 BFGS: 328 11:10:44 -325.784293 11.8581 BFGS: 329 11:10:45 -326.262835 11.6449 BFGS: 330 11:10:45 -326.739530 11.4102 BFGS: 331 11:10:46 -327.213620 11.1559 BFGS: 332 11:10:46 -327.683453 10.8768 BFGS: 333 11:10:46 -328.147464 10.5789 BFGS: 334 11:10:46 -328.605717 10.2606 BFGS: 335 11:10:47 -329.054629 10.0022 BFGS: 336 11:10:47 -329.497727 10.0344 BFGS: 337 11:10:48 -329.926782 10.0840 BFGS: 338 11:10:48 -330.351747 10.1291 BFGS: 339 11:10:49 -330.755872 10.2032 BFGS: 340 11:10:49 -331.163539 10.2520 BFGS: 341 11:10:50 -331.535415 10.3531 BFGS: 342 11:10:50 -331.925289 10.4033 BFGS: 343 11:10:51 -332.274069 10.5141 BFGS: 344 11:10:51 -332.628286 10.5999 BFGS: 345 11:10:52 -332.958742 10.7043 BFGS: 346 11:10:53 -333.282701 10.8062 BFGS: 347 11:10:53 -333.590886 10.9109 BFGS: 348 11:10:54 -333.889296 11.0220 BFGS: 349 11:10:55 -334.175768 11.1268 BFGS: 350 11:10:56 -334.451265 11.2387 BFGS: 351 11:10:56 -334.717185 11.3393 BFGS: 352 11:10:57 -334.973573 11.4506 BFGS: 353 11:10:57 -335.221491 11.5475 BFGS: 354 11:10:58 -335.461741 11.6533 BFGS: 355 11:10:58 -335.695125 11.7405 BFGS: 356 11:10:59 -335.921546 11.8413 BFGS: 357 11:11:00 -336.142834 11.9235 BFGS: 358 11:11:00 -336.358941 12.0158 BFGS: 359 11:11:01 -336.571153 12.0902 BFGS: 360 11:11:01 -336.779642 12.1728 BFGS: 361 11:11:02 -336.985740 12.2416 BFGS: 362 11:11:03 -337.189218 12.3163 BFGS: 363 11:11:03 -337.391285 12.3754 BFGS: 364 11:11:04 -337.591583 12.4390 BFGS: 365 11:11:04 -337.791051 12.4930 BFGS: 366 11:11:05 -337.990088 12.5489 BFGS: 367 11:11:06 -338.188342 12.5965 BFGS: 368 11:11:07 -338.387376 12.6428 BFGS: 369 11:11:07 -338.585735 12.6838 BFGS: 370 11:11:08 -338.785662 12.7217 BFGS: 371 11:11:08 -338.985008 12.7558 BFGS: 372 11:11:09 -339.186294 12.7859 BFGS: 373 11:11:09 -339.387381 12.8120 BFGS: 374 11:11:10 -339.589623 12.8327 BFGS: 375 11:11:10 -339.793149 12.8523 BFGS: 376 11:11:11 -339.998350 12.8645 BFGS: 377 11:11:12 -340.205795 12.8831 BFGS: 378 11:11:12 -340.416095 12.8844 BFGS: 379 11:11:13 -340.629657 12.9126 BFGS: 380 11:11:14 -340.847983 12.8728 BFGS: 381 11:11:14 -341.065803 12.8001 BFGS: 382 11:11:15 -341.271746 13.3475 BFGS: 383 11:11:16 -341.518716 13.4230 BFGS: 384 11:11:16 -341.765225 13.5027 BFGS: 385 11:11:16 -342.028775 13.4524 BFGS: 386 11:11:17 -342.322299 13.4407 BFGS: 387 11:11:17 -342.625879 13.4192 BFGS: 388 11:11:18 -342.932551 13.4068 BFGS: 389 11:11:18 -343.250009 13.3826 BFGS: 390 11:11:19 -343.586284 13.4060 BFGS: 391 11:11:19 -343.926841 13.4616 BFGS: 392 11:11:20 -344.265713 13.4284 BFGS: 393 11:11:20 -344.612080 13.4986 BFGS: 394 11:11:21 -344.966441 13.5850 BFGS: 395 11:11:21 -345.328790 13.6672 BFGS: 396 11:11:22 -345.699584 13.7464 BFGS: 397 11:11:22 -346.079053 13.8191 BFGS: 398 11:11:23 -346.467731 13.8929 BFGS: 399 11:11:23 -346.864467 13.9632 BFGS: 400 11:11:23 -347.269677 14.0316 BFGS: 401 11:11:24 -347.683842 14.0972 BFGS: 402 11:11:24 -348.108223 14.1637 BFGS: 403 11:11:25 -348.541750 14.2267 BFGS: 404 11:11:25 -348.983905 14.2862 BFGS: 405 11:11:25 -349.434573 14.3494 BFGS: 406 11:11:26 -349.894654 14.4110 BFGS: 407 11:11:26 -350.363520 14.4701 BFGS: 408 11:11:26 -350.841801 14.5310 BFGS: 409 11:11:27 -351.330019 14.5908 BFGS: 410 11:11:27 -351.827075 14.6486 BFGS: 411 11:11:27 -352.333815 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-428.369586 7.0515 BFGS: 592 11:11:52 -428.460073 6.9463 BFGS: 593 11:11:52 -428.560414 6.0016 BFGS: 594 11:11:52 -428.698822 5.8320 BFGS: 595 11:11:52 -428.860538 4.3049 BFGS: 596 11:11:53 -429.037280 4.8892 BFGS: 597 11:11:53 -429.130544 5.2583 BFGS: 598 11:11:53 -429.199240 5.5830 BFGS: 599 11:11:53 -429.252810 5.6327 BFGS: 600 11:11:54 -429.294748 5.7283 BFGS: 601 11:11:54 -429.329356 5.7344 BFGS: 602 11:11:54 -429.361650 5.7563 BFGS: 603 11:11:55 -429.396766 5.7066 BFGS: 604 11:11:55 -429.438024 5.6116 BFGS: 605 11:11:55 -429.487601 5.4244 BFGS: 606 11:11:56 -429.546260 5.1484 BFGS: 607 11:11:56 -429.614242 4.7315 BFGS: 608 11:11:57 -429.690347 4.1304 BFGS: 609 11:11:57 -429.771124 3.2224 BFGS: 610 11:11:57 -429.828826 2.1720 BFGS: 611 11:11:58 -429.847130 2.0493 BFGS: 612 11:11:58 -429.869093 2.3076 BFGS: 613 11:11:58 -429.882949 2.4547 BFGS: 614 11:11:58 -429.912261 2.7692 BFGS: 615 11:11:59 -429.956401 3.8290 BFGS: 616 11:11:59 -430.005796 3.6640 BFGS: 617 11:11:59 -430.032745 3.3335 BFGS: 618 11:11:59 -430.041868 2.3902 BFGS: 619 11:12:00 -430.043036 2.2249 BFGS: 620 11:12:00 -430.043329 2.2596 BFGS: 621 11:12:01 -430.043740 2.3060 BFGS: 622 11:12:01 -430.044269 2.3477 BFGS: 623 11:12:01 -430.045087 2.3845 BFGS: 624 11:12:02 -430.046903 2.4413 BFGS: 625 11:12:02 -430.050435 2.4774 BFGS: 626 11:12:03 -430.062974 2.5645 BFGS: 627 11:12:03 -430.088874 2.6549 BFGS: 628 11:12:03 -430.134235 2.7322 BFGS: 629 11:12:04 -430.193791 2.7569 BFGS: 630 11:12:04 -430.250000 2.7218 BFGS: 631 11:12:04 -430.295685 2.6336 BFGS: 632 11:12:05 -430.316831 2.5075 BFGS: 633 11:12:05 -430.317740 2.4665 BFGS: 634 11:12:05 -430.318097 2.4584 BFGS: 635 11:12:06 -430.318522 2.4467 BFGS: 636 11:12:06 -430.319619 2.4327 BFGS: 637 11:12:07 -430.322058 2.4090 BFGS: 638 11:12:07 -430.329147 2.3696 BFGS: 639 11:12:07 -430.346782 2.3073 BFGS: 640 11:12:08 -430.392043 2.1983 BFGS: 641 11:12:08 -430.482290 2.2984 BFGS: 642 11:12:09 -430.593189 2.4597 BFGS: 643 11:12:09 -430.712985 2.5019 BFGS: 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-431.793708 5.9866 BFGS: 671 11:12:22 -431.884814 6.1005 BFGS: 672 11:12:23 -431.998551 6.1259 BFGS: 673 11:12:23 -432.146176 5.9976 BFGS: 674 11:12:23 -432.363503 5.7574 BFGS: 675 11:12:24 -432.648840 6.3386 BFGS: 676 11:12:24 -433.031224 7.0748 BFGS: 677 11:12:25 -433.580013 8.9038 BFGS: 678 11:12:25 -434.369064 10.9511 BFGS: 679 11:12:25 -435.439453 12.5256 BFGS: 680 11:12:26 -436.747054 13.4769 BFGS: 681 11:12:26 -438.116569 11.6569 BFGS: 682 11:12:26 -439.233687 10.5236 BFGS: 683 11:12:27 -439.496057 12.4763 BFGS: 684 11:12:27 -439.732628 12.0051 BFGS: 685 11:12:27 -439.950665 11.6243 BFGS: 686 11:12:28 -440.151821 11.3364 BFGS: 687 11:12:28 -440.343932 11.0993 BFGS: 688 11:12:29 -440.529542 10.8573 BFGS: 689 11:12:29 -440.709891 10.6371 BFGS: 690 11:12:29 -440.885213 10.4137 BFGS: 691 11:12:30 -441.056441 10.1980 BFGS: 692 11:12:30 -441.223110 9.9698 BFGS: 693 11:12:31 -441.385769 9.7705 BFGS: 694 11:12:31 -441.544391 9.5444 BFGS: 695 11:12:32 -441.699260 9.3668 BFGS: 696 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-444.430204 6.7228 BFGS: 723 11:12:43 -444.476255 6.5665 BFGS: 724 11:12:44 -444.516970 6.3807 BFGS: 725 11:12:44 -444.563048 6.1763 BFGS: 726 11:12:44 -444.611667 6.3147 BFGS: 727 11:12:45 -444.662555 6.0672 BFGS: 728 11:12:45 -444.711562 6.5394 BFGS: 729 11:12:46 -444.736207 6.7300 BFGS: 730 11:12:46 -444.750412 6.9908 BFGS: 731 11:12:47 -444.756139 7.1577 BFGS: 732 11:12:47 -444.760035 7.3220 BFGS: 733 11:12:47 -444.762530 7.5220 BFGS: 734 11:12:48 -444.765532 7.7042 BFGS: 735 11:12:48 -444.766861 7.8343 BFGS: 736 11:12:49 -444.767560 7.7915 BFGS: 737 11:12:49 -444.767911 7.8024 BFGS: 738 11:12:49 -444.768172 7.7812 BFGS: 739 11:12:50 -444.768411 7.7962 BFGS: 740 11:12:50 -444.768617 7.8277 BFGS: 741 11:12:51 -444.768716 7.8645 BFGS: 742 11:12:51 -444.768764 7.8914 BFGS: 743 11:12:51 -444.768785 7.9116 BFGS: 744 11:12:52 -444.768793 7.9246 BFGS: 745 11:12:52 -444.768797 7.9354 BFGS: 746 11:12:52 -444.768798 7.9406 BFGS: 747 11:12:53 -444.768799 7.9474 BFGS: 748 11:12:53 -444.768799 7.9477 BFGS: 749 11:12:54 -444.768800 7.9473 BFGS: 750 11:12:54 -444.768800 7.9467 BFGS: 751 11:12:55 -444.768800 7.9450 BFGS: 752 11:12:55 -444.768801 7.9423 BFGS: 753 11:12:56 -444.768804 7.9376 BFGS: 754 11:12:56 -444.768810 7.9298 BFGS: 755 11:12:57 -444.768826 7.9168 BFGS: 756 11:12:57 -444.768867 7.8956 BFGS: 757 11:12:57 -444.768973 7.8610 BFGS: 758 11:12:58 -444.769249 7.8049 BFGS: 759 11:12:58 -444.769967 7.7141 BFGS: 760 11:12:58 -444.771835 7.5672 BFGS: 761 11:12:59 -444.776700 7.3302 BFGS: 762 11:12:59 -444.789366 6.9481 BFGS: 763 11:13:00 -444.822273 6.5990 BFGS: 764 11:13:00 -444.907039 7.2957 BFGS: 765 11:13:01 -445.099705 8.3589 BFGS: 766 11:13:01 -445.387134 9.2737 BFGS: 767 11:13:02 -445.796677 9.9560 BFGS: 768 11:13:02 -446.361882 10.3002 BFGS: 769 11:13:02 -446.968802 10.1897 BFGS: 770 11:13:03 -447.446986 9.7440 BFGS: 771 11:13:03 -447.829580 9.0785 BFGS: 772 11:13:03 -448.152134 8.2781 BFGS: 773 11:13:04 -448.419044 7.4239 BFGS: 774 11:13:04 -448.639808 6.5568 BFGS: 775 11:13:05 -448.821479 5.7133 BFGS: 776 11:13:05 -448.970633 4.9090 BFGS: 777 11:13:06 -449.091950 4.1522 BFGS: 778 11:13:06 -449.189847 3.4498 BFGS: 779 11:13:07 -449.268246 2.8092 BFGS: 780 11:13:07 -449.329515 2.2165 BFGS: 781 11:13:07 -449.375762 1.6859 BFGS: 782 11:13:07 -449.409446 1.2181 BFGS: 783 11:13:08 -449.432443 0.8240 BFGS: 784 11:13:08 -449.446444 0.5236 BFGS: 785 11:13:08 -449.453221 0.3858 BFGS: 786 11:13:09 -449.454561 0.3794 BFGS: 787 11:13:09 -449.454684 0.3693 BFGS: 788 11:13:09 -449.454759 0.3905 BFGS: 789 11:13:10 -449.454763 0.3673 BFGS: 790 11:13:10 -449.454765 0.3746 BFGS: 791 11:13:10 -449.454766 0.3779 BFGS: 792 11:13:11 -449.454767 0.3804 BFGS: 793 11:13:11 -449.454768 0.3805 BFGS: 794 11:13:11 -449.454768 0.3795 BFGS: 795 11:13:12 -449.454768 0.3792 BFGS: 796 11:13:12 -449.454768 0.3786 BFGS: 797 11:13:13 -449.454768 0.3787 BFGS: 798 11:13:13 -449.454768 0.3788 BFGS: 799 11:13:14 -449.454768 0.3789 BFGS: 800 11:13:14 -449.454768 0.3790 BFGS: 801 11:13:15 -449.454768 0.3790 BFGS: 802 11:13:15 -449.454768 0.3791 BFGS: 803 11:13:15 -449.454768 0.3790 BFGS: 804 11:13:16 -449.454768 0.3789 BFGS: 805 11:13:16 -449.454768 0.3786 BFGS: 806 11:13:17 -449.454768 0.3780 BFGS: 807 11:13:17 -449.454769 0.3769 BFGS: 808 11:13:18 -449.454770 0.3748 BFGS: 809 11:13:19 -449.454775 0.3712 BFGS: 810 11:13:19 -449.454786 0.3652 BFGS: 811 11:13:20 -449.454814 0.3553 BFGS: 812 11:13:20 -449.454888 0.3398 BFGS: 813 11:13:20 -449.455081 0.3171 BFGS: 814 11:13:21 -449.455585 0.3567 BFGS: 815 11:13:21 -449.456889 0.4701 BFGS: 816 11:13:22 -449.460192 0.7096 BFGS: 817 11:13:22 -449.468172 1.0515 BFGS: 818 11:13:23 -449.485259 1.4259 BFGS: 819 11:13:23 -449.508211 1.4931 BFGS: 820 11:13:23 -449.532129 1.1686 BFGS: 821 11:13:23 -449.548394 0.5444 BFGS: 822 11:13:24 -449.551729 0.0940 BFGS: 823 11:13:24 -449.551914 0.0208 BFGS: 824 11:13:24 -449.551934 0.0036 BFGS: 825 11:13:25 -449.551934 0.0011 BFGS: 826 11:13:25 -449.551934 0.0003 BFGS: 827 11:13:25 -449.551934 0.0001 BFGS: 828 11:13:26 -449.551934 0.0000 BFGS: 829 11:13:26 -449.551934 0.0000 BFGS: 830 11:13:26 -449.551934 0.0000 BFGS: 831 11:13:26 -449.551934 0.0000 BFGS: 832 11:13:26 -449.551934 0.0000 BFGS: 833 11:13:26 -449.551934 0.0000 BFGS: 834 11:13:27 -449.551934 0.0000 BFGS: 835 11:13:27 -449.551934 0.0000 Minimization converged after 835 steps. Maximum force component: 1.0069997384904079e-08 eV/Angstrom Maximum stress component: 1.2008040156313607e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[8.77304882e-01 3.44926265e-01 7.57971839e-01] [6.22695118e-01 6.55073735e-01 2.57971839e-01] [1.22695118e-01 8.44926265e-01 7.42028161e-01] [3.77304882e-01 1.55073735e-01 2.42028161e-01] [3.77304882e-01 8.44926265e-01 2.42028161e-01] [1.22695118e-01 1.55073735e-01 7.42028161e-01] [6.22695118e-01 3.44926265e-01 2.57971839e-01] [8.77304882e-01 6.55073735e-01 7.57971839e-01] [8.91856950e-01 1.18940413e-11 2.17565211e-01] [6.08143050e-01 1.00000000e+00 7.17565211e-01] [1.08143050e-01 5.00000000e-01 2.82434789e-01] [3.91856950e-01 5.00000000e-01 7.82434789e-01] [9.25853732e-01 1.00000000e+00 8.12784090e-01] [5.74146268e-01 1.82807528e-11 3.12784090e-01] [7.41462684e-02 5.00000000e-01 6.87215910e-01] [4.25853732e-01 5.00000000e-01 1.87215910e-01] [5.22393026e-02 5.00000000e-01 4.23021201e-01] [4.47760697e-01 5.00000000e-01 9.23021201e-01] [9.47760697e-01 1.10969012e-11 7.69787992e-02] [5.52239303e-01 1.00000000e+00 5.76978799e-01]] cellpar = Cell([1.7919868155034218, 1.9148164653766988, 12.122047033141603]) forces = [[ 1.00699974e-08 5.11445683e-11 5.07859436e-10] [-1.00699974e-08 -5.11445683e-11 5.07859436e-10] [-1.00699974e-08 5.11445683e-11 -5.07859436e-10] [ 1.00699974e-08 -5.11445683e-11 -5.07859436e-10] [ 2.02196698e-10 -3.51845503e-09 2.62593119e-09] [-2.02196698e-10 3.51845503e-09 2.62593119e-09] [-2.02196698e-10 -3.51845503e-09 -2.62593119e-09] [ 2.02196698e-10 3.51845503e-09 -2.62593119e-09] [-7.37707280e-09 7.24465173e-09 -2.97193311e-09] [ 7.37707280e-09 -7.24465173e-09 -2.97193311e-09] [ 7.37707280e-09 7.24465173e-09 2.97193311e-09] [-7.37707280e-09 -7.24465173e-09 2.97193311e-09] [-1.81364688e-09 3.97709824e-09 5.33402460e-10] [ 1.81364688e-09 -3.97709824e-09 5.33402460e-10] [ 1.81364688e-09 3.97709824e-09 -5.33402460e-10] [-1.81364688e-09 -3.97709824e-09 -5.33402460e-10] [-4.28584109e-10 1.10225799e-10 6.97940807e-10] [ 4.28584109e-10 -1.10225799e-10 6.97940807e-10] [ 4.28584109e-10 1.10225799e-10 -6.97940807e-10] [-4.28584109e-10 -1.10225799e-10 -6.97940807e-10]] stress = [-1.20080402e-09 -3.61797408e-11 -2.33969340e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -22.477596702937568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B2C_oP20_19_2a_2a_a, while relaxed is A2B2C_oP20_62_d_2c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.