element(s): ['H', 'N', 'O'] AFLOW prototype label: A7BC6_oP56_19_7a_a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7819', '2.525741', '3.8444962', '0.75826382', '0.57508074', '0.30804349', '0.069580028', '0.47466775', '0.33740194', '0.66719563', '0.78959138', '0.62209104', '0.93090302', '0.68249418', '0.6715804', '0.69026038', '0.59514133', '0.55939346', '0.64225122', '0.41719309', '0.54291351', '0.72889511', '0.52191472', '0.45210387', '0.80858077', '0.2703908', '0.66892377', '0.93174813', '0.38356392', '0.70027565', '0.81676149', '0.15918417', '0.71776008', '0.67494182', '0.26458248', '0.58913114', '0.92057262', '0.55376554', '0.35993876', '0.59981561', '0.51308152', '0.51422178', '0.82185586', '0.70678413', '0.61194775'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.75826382 0.57508074 0.30804349] [0.06958003 0.47466775 0.33740194] [0.66719563 0.78959138 0.62209104] [0.93090302 0.68249418 0.6715804 ] [0.69026038 0.59514133 0.55939346] [0.64225122 0.41719309 0.54291351] [0.72889511 0.52191472 0.45210387] [0.80858077 0.2703908 0.66892377] [0.93174813 0.38356392 0.70027565] [0.81676149 0.15918417 0.71776008] [0.67494182 0.26458248 0.58913114] [0.92057262 0.55376554 0.35993876] [0.59981561 0.51308152 0.51422178] [0.82185586 0.70678413 0.61194775]] spacegroup = 19 cell = [[3.7819, 0, 0], [0, 9.5521, 0], [0, 0, 14.5395]] ========================================= Step Time Energy fmax BFGS: 0 07:06:18 -209.240645 68.164382 BFGS: 1 07:06:19 -232.382147 28.521841 BFGS: 2 07:06:19 -234.337839 45.795972 BFGS: 3 07:06:20 -236.447706 39.880194 BFGS: 4 07:06:21 -231.426353 64.068308 BFGS: 5 07:06:22 -234.194789 48.339902 BFGS: 6 07:06:22 -242.856911 29.760489 BFGS: 7 07:06:23 -242.879187 40.531238 BFGS: 8 07:06:24 -250.058139 13.426387 BFGS: 9 07:06:24 -254.406495 10.092089 BFGS: 10 07:06:25 -258.282449 12.041595 BFGS: 11 07:06:26 -259.962916 19.853863 BFGS: 12 07:06:26 -259.689117 38.942192 BFGS: 13 07:06:27 -264.892761 21.848187 BFGS: 14 07:06:28 -268.318556 15.115665 BFGS: 15 07:06:29 -271.654166 12.087412 BFGS: 16 07:06:31 -275.015251 11.140162 BFGS: 17 07:06:31 -278.351775 17.101499 BFGS: 18 07:06:32 -280.391379 19.726328 BFGS: 19 07:06:32 -282.389753 16.766537 BFGS: 20 07:06:33 -285.866902 18.341342 BFGS: 21 07:06:33 -288.576605 12.251485 BFGS: 22 07:06:33 -291.281324 14.639718 BFGS: 23 07:06:34 -294.479053 19.611833 BFGS: 24 07:06:34 -297.727658 23.016753 BFGS: 25 07:06:35 -300.922948 27.528836 BFGS: 26 07:06:36 -303.994585 32.480302 BFGS: 27 07:06:37 -307.110806 37.993184 BFGS: 28 07:06:37 -309.855748 42.277050 BFGS: 29 07:06:38 -312.024680 45.334140 BFGS: 30 07:06:38 -315.383768 36.160718 BFGS: 31 07:06:39 -318.779331 28.578227 BFGS: 32 07:06:40 -321.208839 25.152721 BFGS: 33 07:06:40 -323.961320 20.499074 BFGS: 34 07:06:41 -326.114676 18.226773 BFGS: 35 07:06:42 -328.153903 15.939453 BFGS: 36 07:06:42 -329.985091 14.321168 BFGS: 37 07:06:43 -331.799013 13.476816 BFGS: 38 07:06:44 -333.598723 14.302364 BFGS: 39 07:06:44 -335.394008 15.092531 BFGS: 40 07:06:45 -337.156177 15.839249 BFGS: 41 07:06:46 -338.874902 16.550884 BFGS: 42 07:06:46 -340.521878 17.091499 BFGS: 43 07:06:47 -342.092376 17.415165 BFGS: 44 07:06:48 -343.537106 17.299277 BFGS: 45 07:06:48 -344.905441 16.993764 BFGS: 46 07:06:49 -346.119788 16.088149 BFGS: 47 07:06:50 -347.323375 15.401837 BFGS: 48 07:06:50 -348.457370 14.698652 BFGS: 49 07:06:51 -349.608558 14.991280 BFGS: 50 07:06:52 -350.779956 15.258069 BFGS: 51 07:06:52 -351.931405 15.409034 BFGS: 52 07:06:53 -353.171993 15.071577 BFGS: 53 07:06:54 -354.405551 14.199948 BFGS: 54 07:06:54 -357.659783 19.951543 BFGS: 55 07:06:55 -360.534372 28.153616 BFGS: 56 07:06:56 -362.019473 31.283311 BFGS: 57 07:06:57 -363.304525 31.822589 BFGS: 58 07:06:57 -364.563337 31.697653 BFGS: 59 07:06:58 -365.821170 31.655528 BFGS: 60 07:06:59 -367.084594 31.027995 BFGS: 61 07:06:59 -368.350638 30.411129 BFGS: 62 07:07:00 -369.616405 29.418222 BFGS: 63 07:07:01 -370.880286 28.705179 BFGS: 64 07:07:01 -372.146631 27.306735 BFGS: 65 07:07:02 -373.415788 26.455206 BFGS: 66 07:07:02 -374.699830 25.016887 BFGS: 67 07:07:03 -376.004523 23.829967 BFGS: 68 07:07:04 -377.333703 22.493865 BFGS: 69 07:07:05 -378.768955 21.532965 BFGS: 70 07:07:06 -380.174866 20.945254 BFGS: 71 07:07:07 -381.726130 20.019382 BFGS: 72 07:07:08 -383.910011 18.785196 BFGS: 73 07:07:09 -387.424269 17.384498 BFGS: 74 07:07:09 -392.403205 16.751747 BFGS: 75 07:07:10 -398.057822 19.963947 BFGS: 76 07:07:10 -404.002176 19.438506 BFGS: 77 07:07:11 -408.598897 19.600761 BFGS: 78 07:07:12 -412.194648 17.365118 BFGS: 79 07:07:13 -415.621407 17.271137 BFGS: 80 07:07:13 -419.112738 19.321659 BFGS: 81 07:07:14 -422.625794 22.483281 BFGS: 82 07:07:15 -426.174411 26.478546 BFGS: 83 07:07:15 -429.643263 29.477130 BFGS: 84 07:07:16 -432.683600 35.400385 BFGS: 85 07:07:17 -435.428078 36.663097 BFGS: 86 07:07:17 -438.063504 35.352005 BFGS: 87 07:07:18 -440.615611 34.752403 BFGS: 88 07:07:18 -443.039720 33.376085 BFGS: 89 07:07:19 -445.448097 32.179251 BFGS: 90 07:07:20 -447.841860 30.915134 BFGS: 91 07:07:20 -450.233823 29.514218 BFGS: 92 07:07:21 -452.585531 28.278262 BFGS: 93 07:07:22 -454.907059 28.161246 BFGS: 94 07:07:24 -457.127556 30.330173 BFGS: 95 07:07:24 -459.295484 32.611863 BFGS: 96 07:07:25 -461.328034 33.928980 BFGS: 97 07:07:26 -463.284308 35.264448 BFGS: 98 07:07:27 -465.136013 35.515152 BFGS: 99 07:07:27 -466.909019 35.750911 BFGS: 100 07:07:28 -468.637794 35.206124 BFGS: 101 07:07:29 -470.315662 34.969006 BFGS: 102 07:07:30 -471.984937 34.254290 BFGS: 103 07:07:31 -473.628867 33.771227 BFGS: 104 07:07:31 -475.262310 33.135210 BFGS: 105 07:07:32 -476.887530 32.478216 BFGS: 106 07:07:33 -478.497510 31.842916 BFGS: 107 07:07:34 -480.110068 31.124073 BFGS: 108 07:07:35 -481.723104 30.464022 BFGS: 109 07:07:36 -483.360344 29.684018 BFGS: 110 07:07:37 -485.038730 28.926207 BFGS: 111 07:07:38 -486.769181 27.849193 BFGS: 112 07:07:38 -488.582774 27.345736 BFGS: 113 07:07:39 -490.338593 28.883955 BFGS: 114 07:07:39 -492.397708 27.513086 BFGS: 115 07:07:40 -494.434943 25.741548 BFGS: 116 07:07:40 -496.805782 27.775078 BFGS: 117 07:07:41 -499.134297 26.450095 BFGS: 118 07:07:41 -501.636510 25.005685 BFGS: 119 07:07:42 -504.281880 23.251425 BFGS: 120 07:07:43 -507.071035 21.776456 BFGS: 121 07:07:43 -509.968665 20.158381 BFGS: 122 07:07:44 -512.940970 18.725295 BFGS: 123 07:07:45 -515.922555 17.231650 BFGS: 124 07:07:46 -518.844689 15.923204 BFGS: 125 07:07:47 -521.411481 15.057632 BFGS: 126 07:07:48 -524.216464 15.011506 BFGS: 127 07:07:49 -527.209845 16.068571 BFGS: 128 07:07:51 -529.514180 16.931172 BFGS: 129 07:07:51 -531.822430 18.579713 BFGS: 130 07:07:52 -534.011158 20.363638 BFGS: 131 07:07:53 -535.985441 21.195164 BFGS: 132 07:07:54 -537.778260 21.682062 BFGS: 133 07:07:55 -539.534099 21.379533 BFGS: 134 07:07:55 -541.293477 21.349991 BFGS: 135 07:07:56 -543.093142 20.533884 BFGS: 136 07:07:57 -544.919636 20.666601 BFGS: 137 07:07:57 -546.791948 21.223357 BFGS: 138 07:07:58 -548.708464 21.821474 BFGS: 139 07:07:59 -550.674580 22.452247 BFGS: 140 07:08:00 -552.702260 23.058002 BFGS: 141 07:08:01 -554.794793 23.922114 BFGS: 142 07:08:02 -556.981145 24.389322 BFGS: 143 07:08:03 -559.227809 25.725372 BFGS: 144 07:08:04 -561.581974 26.209850 BFGS: 145 07:08:05 -563.987768 27.189958 BFGS: 146 07:08:06 -566.660347 27.778859 BFGS: 147 07:08:07 -569.582471 27.825982 BFGS: 148 07:08:08 -572.695301 27.678555 BFGS: 149 07:08:09 -575.822620 26.978437 BFGS: 150 07:08:10 -578.839427 25.900550 BFGS: 151 07:08:10 -581.597910 25.934150 BFGS: 152 07:08:11 -583.874070 27.498850 BFGS: 153 07:08:12 -585.763738 28.821415 BFGS: 154 07:08:13 -587.459123 29.952752 BFGS: 155 07:08:14 -589.019544 30.814652 BFGS: 156 07:08:15 -590.555768 31.533305 BFGS: 157 07:08:16 -592.065436 32.097637 BFGS: 158 07:08:17 -593.598706 32.568045 BFGS: 159 07:08:18 -595.128598 32.945065 BFGS: 160 07:08:19 -596.670935 33.313246 BFGS: 161 07:08:20 -598.276564 33.656184 BFGS: 162 07:08:21 -600.141519 34.456190 BFGS: 163 07:08:21 -601.481834 34.044845 BFGS: 164 07:08:22 -602.976745 33.635570 BFGS: 165 07:08:23 -604.524380 33.246400 BFGS: 166 07:08:24 -606.135995 32.686499 BFGS: 167 07:08:25 -607.809400 32.061710 BFGS: 168 07:08:26 -609.575595 31.235589 BFGS: 169 07:08:26 -611.435486 30.324454 BFGS: 170 07:08:27 -613.400127 29.239126 BFGS: 171 07:08:28 -615.441905 28.106676 BFGS: 172 07:08:28 -617.519561 26.953843 BFGS: 173 07:08:29 -619.585946 28.909494 BFGS: 174 07:08:30 -621.593976 30.954368 BFGS: 175 07:08:30 -623.504145 32.780801 BFGS: 176 07:08:31 -625.304709 34.134542 BFGS: 177 07:08:31 -627.003160 35.043568 BFGS: 178 07:08:32 -628.634182 35.306663 BFGS: 179 07:08:33 -630.217030 35.385102 BFGS: 180 07:08:33 -631.793073 34.737504 BFGS: 181 07:08:34 -633.362087 34.485952 BFGS: 182 07:08:35 -634.954733 33.299275 BFGS: 183 07:08:35 -636.569009 32.644154 BFGS: 184 07:08:36 -638.223228 31.462108 BFGS: 185 07:08:37 -639.931081 30.424802 BFGS: 186 07:08:37 -641.690948 29.212780 BFGS: 187 07:08:38 -643.510362 28.005016 BFGS: 188 07:08:39 -645.373161 26.772224 BFGS: 189 07:08:40 -647.293421 25.575914 BFGS: 190 07:08:41 -649.234702 25.103122 BFGS: 191 07:08:42 -651.217431 25.360743 BFGS: 192 07:08:43 -653.197405 25.589810 BFGS: 193 07:08:43 -655.208162 25.722162 BFGS: 194 07:08:44 -657.201250 25.846412 BFGS: 195 07:08:45 -659.217302 25.982796 BFGS: 196 07:08:45 -661.213673 26.149646 BFGS: 197 07:08:46 -663.238129 26.309953 BFGS: 198 07:08:47 -665.263647 26.277423 BFGS: 199 07:08:48 -667.338404 27.237008 BFGS: 200 07:08:48 -669.460010 27.800520 BFGS: 201 07:08:49 -671.667103 28.230495 BFGS: 202 07:08:50 -673.994227 27.982129 BFGS: 203 07:08:50 -676.486685 27.670614 BFGS: 204 07:08:51 -679.191971 26.457886 BFGS: 205 07:08:52 -682.081885 25.582511 BFGS: 206 07:08:53 -684.992490 23.785633 BFGS: 207 07:08:54 -687.997407 22.493819 BFGS: 208 07:08:54 -691.082301 20.673228 BFGS: 209 07:08:56 -694.290040 19.090912 BFGS: 210 07:08:57 -697.573521 19.164266 BFGS: 211 07:08:57 -700.907139 20.666326 BFGS: 212 07:08:58 -704.242996 22.548648 BFGS: 213 07:08:59 -707.574658 25.530227 BFGS: 214 07:08:59 -710.855966 29.820344 BFGS: 215 07:09:01 -714.120091 32.377949 BFGS: 216 07:09:02 -717.328022 35.471531 BFGS: 217 07:09:03 -720.506658 38.028737 BFGS: 218 07:09:04 -723.625850 39.974542 BFGS: 219 07:09:05 -726.698882 41.989457 BFGS: 220 07:09:06 -729.696642 42.840198 BFGS: 221 07:09:08 -732.638747 43.759704 BFGS: 222 07:09:08 -735.504464 43.372656 BFGS: 223 07:09:09 -738.328988 43.171929 BFGS: 224 07:09:10 -741.078023 41.881826 BFGS: 225 07:09:11 -743.806412 40.845981 BFGS: 226 07:09:12 -746.444799 39.618359 BFGS: 227 07:09:13 -749.069924 39.199801 BFGS: 228 07:09:14 -751.582780 39.446876 BFGS: 229 07:09:15 -754.101204 38.568501 BFGS: 230 07:09:15 -756.534264 38.702297 BFGS: 231 07:09:16 -758.969233 38.130657 BFGS: 232 07:09:17 -761.384763 37.881444 BFGS: 233 07:09:17 -763.813150 37.714718 BFGS: 234 07:09:18 -766.262553 38.134456 BFGS: 235 07:09:19 -768.732467 38.179898 BFGS: 236 07:09:20 -771.246564 38.673128 BFGS: 237 07:09:22 -773.778232 38.566078 BFGS: 238 07:09:23 -776.368562 39.041808 BFGS: 239 07:09:23 -778.981652 38.904680 BFGS: 240 07:09:24 -781.673487 39.102555 BFGS: 241 07:09:25 -784.418115 38.855942 BFGS: 242 07:09:26 -787.268425 38.638979 BFGS: 243 07:09:26 -790.201305 37.982547 BFGS: 244 07:09:27 -793.281971 37.071508 BFGS: 245 07:09:28 -796.461876 35.466334 BFGS: 246 07:09:28 -799.812365 33.229762 BFGS: 247 07:09:29 -803.202535 29.589161 BFGS: 248 07:09:30 -806.898672 24.701324 BFGS: 249 07:09:30 -810.911763 24.704698 BFGS: 250 07:09:31 -815.590271 25.794769 BFGS: 251 07:09:32 -819.657315 26.013101 BFGS: 252 07:09:32 -824.016500 28.105975 BFGS: 253 07:09:33 -827.513162 29.411699 BFGS: 254 07:09:34 -830.849342 29.774746 BFGS: 255 07:09:35 -834.024236 31.366251 BFGS: 256 07:09:36 -837.198841 31.549914 BFGS: 257 07:09:37 -840.320095 32.150580 BFGS: 258 07:09:38 -843.408530 31.872117 BFGS: 259 07:09:39 -846.425097 31.512104 BFGS: 260 07:09:40 -849.360725 30.412399 BFGS: 261 07:09:41 -852.181872 29.392087 BFGS: 262 07:09:42 -854.917003 27.609237 BFGS: 263 07:09:43 -857.515402 26.613398 BFGS: 264 07:09:44 -860.032959 25.378605 BFGS: 265 07:09:45 -862.344399 24.829134 BFGS: 266 07:09:47 -864.545296 25.255987 BFGS: 267 07:09:48 -866.522249 25.995666 BFGS: 268 07:09:49 -868.335460 26.247327 BFGS: 269 07:09:50 -870.004726 26.670774 BFGS: 270 07:09:50 -871.535277 26.778151 BFGS: 271 07:09:51 -872.996816 26.957666 BFGS: 272 07:09:51 -874.393933 26.956471 BFGS: 273 07:09:52 -875.772164 26.989688 BFGS: 274 07:09:53 -877.147476 26.954485 BFGS: 275 07:09:53 -878.595969 27.015132 BFGS: 276 07:09:54 -880.209592 26.833406 BFGS: 277 07:09:55 -882.046518 26.764366 BFGS: 278 07:09:56 -884.155880 27.189400 BFGS: 279 07:09:57 -886.517867 27.364350 BFGS: 280 07:09:58 -889.150197 27.658877 BFGS: 281 07:09:59 -891.501878 27.984825 BFGS: 282 07:10:00 -894.346885 27.455668 BFGS: 283 07:10:01 -897.220721 26.761326 BFGS: 284 07:10:03 -900.379530 25.030048 BFGS: 285 07:10:04 -903.557126 24.155276 BFGS: 286 07:10:05 -906.289096 23.987157 BFGS: 287 07:10:06 -909.787486 22.783200 BFGS: 288 07:10:07 -913.484002 21.379236 BFGS: 289 07:10:08 -917.437393 19.069353 BFGS: 290 07:10:08 -921.123318 16.831996 BFGS: 291 07:10:09 -924.525335 16.416041 BFGS: 292 07:10:10 -927.665640 21.581719 BFGS: 293 07:10:11 -930.685394 25.300769 BFGS: 294 07:10:12 -933.234642 28.979098 BFGS: 295 07:10:13 -935.563027 30.499809 BFGS: 296 07:10:13 -937.668927 32.370839 BFGS: 297 07:10:14 -939.709191 33.266109 BFGS: 298 07:10:15 -941.688191 34.131191 BFGS: 299 07:10:15 -943.630954 34.646275 BFGS: 300 07:10:16 -945.514829 35.161700 BFGS: 301 07:10:17 -947.308672 35.598665 BFGS: 302 07:10:18 -948.983972 36.123810 BFGS: 303 07:10:18 -950.536560 36.483495 BFGS: 304 07:10:19 -951.977603 36.680233 BFGS: 305 07:10:19 -953.316229 36.481979 BFGS: 306 07:10:20 -954.570625 36.111881 BFGS: 307 07:10:21 -955.750204 35.409817 BFGS: 308 07:10:22 -956.882923 34.731710 BFGS: 309 07:10:22 -957.960309 33.983674 BFGS: 310 07:10:23 -959.021709 34.563492 BFGS: 311 07:10:24 -960.039759 34.981887 BFGS: 312 07:10:25 -961.056232 35.290064 BFGS: 313 07:10:25 -962.049518 35.415639 BFGS: 314 07:10:26 -963.044844 35.507721 BFGS: 315 07:10:28 -964.033123 35.433753 BFGS: 316 07:10:29 -965.024695 35.370417 BFGS: 317 07:10:31 -966.017854 35.165132 BFGS: 318 07:10:32 -967.016525 34.981576 BFGS: 319 07:10:32 -968.021063 34.687586 BFGS: 320 07:10:34 -969.032653 34.401163 BFGS: 321 07:10:35 -970.051639 34.040773 BFGS: 322 07:10:37 -971.077347 33.679259 BFGS: 323 07:10:37 -972.110498 33.267271 BFGS: 324 07:10:38 -973.149884 32.847032 BFGS: 325 07:10:39 -974.195935 32.396671 BFGS: 326 07:10:39 -975.245729 31.931054 BFGS: 327 07:10:40 -976.300906 31.442284 BFGS: 328 07:10:41 -977.359452 30.942962 BFGS: 329 07:10:41 -978.421476 30.422722 BFGS: 330 07:10:42 -979.484645 29.903321 BFGS: 331 07:10:43 -980.549469 29.355076 BFGS: 332 07:10:44 -981.617424 28.819498 BFGS: 333 07:10:44 -982.684946 28.247326 BFGS: 334 07:10:45 -983.755281 27.704941 BFGS: 335 07:10:45 -984.824193 27.116816 BFGS: 336 07:10:46 -985.895803 26.562770 BFGS: 337 07:10:47 -986.965030 25.970253 BFGS: 338 07:10:48 -988.036534 25.406871 BFGS: 339 07:10:49 -989.105747 24.816288 BFGS: 340 07:10:50 -990.176438 24.252916 BFGS: 341 07:10:50 -991.244292 23.660962 BFGS: 342 07:10:51 -992.310950 23.089713 BFGS: 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-2218.838945 19.463967 BFGS: 1642 07:29:53 -2218.843635 19.561954 BFGS: 1643 07:29:54 -2218.847239 19.654667 BFGS: 1644 07:29:55 -2218.850309 19.724852 BFGS: 1645 07:29:56 -2218.852862 19.751123 BFGS: 1646 07:29:57 -2218.854562 19.740878 BFGS: 1647 07:29:58 -2218.855538 19.701576 BFGS: 1648 07:29:58 -2218.856061 19.671980 BFGS: 1649 07:29:59 -2218.856358 19.648363 BFGS: 1650 07:30:00 -2218.856542 19.641501 BFGS: 1651 07:30:01 -2218.856688 19.645442 BFGS: 1652 07:30:03 -2218.856807 19.663036 BFGS: 1653 07:30:03 -2218.856898 19.686728 BFGS: 1654 07:30:04 -2218.856952 19.705949 BFGS: 1655 07:30:06 -2218.856986 19.717972 BFGS: 1656 07:30:07 -2218.857006 19.723248 BFGS: 1657 07:30:08 -2218.857018 19.724543 BFGS: 1658 07:30:09 -2218.857026 19.723145 BFGS: 1659 07:30:10 -2218.857031 19.720988 BFGS: 1660 07:30:11 -2218.857033 19.719148 BFGS: 1661 07:30:12 -2218.857035 19.717752 BFGS: 1662 07:30:13 -2218.857036 19.717123 BFGS: 1663 07:30:14 -2218.857037 19.716943 BFGS: 1664 07:30:16 -2218.857037 19.716947 BFGS: 1665 07:30:17 -2218.857038 19.717020 BFGS: 1666 07:30:18 -2218.857038 19.716939 BFGS: 1667 07:30:19 -2218.857038 19.716750 BFGS: 1668 07:30:21 -2218.857038 19.716609 BFGS: 1669 07:30:22 -2218.857038 19.716317 BFGS: 1670 07:30:23 -2218.857038 19.716259 BFGS: 1671 07:30:24 -2218.857038 19.716154 BFGS: 1672 07:30:24 -2218.857038 19.716071 BFGS: 1673 07:30:25 -2218.857038 19.715922 BFGS: 1674 07:30:26 -2218.857038 19.715729 BFGS: 1675 07:30:28 -2218.857038 19.715436 BFGS: 1676 07:30:29 -2218.857038 19.715014 BFGS: 1677 07:30:30 -2218.857039 19.714382 BFGS: 1678 07:30:31 -2218.857040 19.713442 BFGS: 1679 07:30:32 -2218.857044 19.712023 BFGS: 1680 07:30:34 -2218.857055 19.709872 BFGS: 1681 07:30:35 -2218.857083 19.706585 BFGS: 1682 07:30:36 -2218.857154 19.701524 BFGS: 1683 07:30:37 -2218.857343 19.693664 BFGS: 1684 07:30:38 -2218.857835 19.681309 BFGS: 1685 07:30:39 -2218.859122 19.661593 BFGS: 1686 07:30:40 -2218.862490 19.629425 BFGS: 1687 07:30:41 -2218.871298 19.575315 BFGS: 1688 07:30:43 -2218.894309 19.480324 BFGS: 1689 07:30:44 -2218.954294 19.304219 BFGS: 1690 07:30:45 -2219.109786 18.957317 BFGS: 1691 07:30:46 -2219.507161 18.420975 BFGS: 1692 07:30:47 -2220.489135 18.884793 BFGS: 1693 07:30:48 -2222.150675 18.827900 BFGS: 1694 07:30:49 -2224.285521 18.394686 BFGS: 1695 07:30:50 -2226.554841 17.934434 BFGS: 1696 07:30:51 -2228.988656 17.525472 BFGS: 1697 07:30:53 -2231.470841 17.070512 BFGS: 1698 07:30:54 -2233.946681 16.163471 BFGS: 1699 07:30:56 -2236.551926 14.218119 BFGS: 1700 07:30:57 -2239.494609 11.022514 BFGS: 1701 07:30:58 -2242.384923 9.066532 BFGS: 1702 07:30:59 -2244.893236 7.267111 BFGS: 1703 07:31:00 -2246.532448 7.037474 BFGS: 1704 07:31:02 -2247.654913 7.290123 BFGS: 1705 07:31:03 -2248.216148 6.001167 BFGS: 1706 07:31:04 -2248.504085 4.799528 BFGS: 1707 07:31:05 -2248.798962 4.720786 BFGS: 1708 07:31:06 -2248.926370 5.122357 BFGS: 1709 07:31:06 -2249.030929 3.808980 BFGS: 1710 07:31:07 -2249.127533 3.045367 BFGS: 1711 07:31:08 -2249.185843 2.749738 BFGS: 1712 07:31:09 -2249.204076 2.955824 BFGS: 1713 07:31:10 -2249.218152 3.221482 BFGS: 1714 07:31:11 -2249.226730 3.340411 BFGS: 1715 07:31:11 -2249.233285 3.354499 BFGS: 1716 07:31:12 -2249.236348 3.292206 BFGS: 1717 07:31:13 -2249.238005 3.195387 BFGS: 1718 07:31:14 -2249.238727 3.165734 BFGS: 1719 07:31:14 -2249.239196 3.126564 BFGS: 1720 07:31:15 -2249.239315 3.126241 BFGS: 1721 07:31:16 -2249.240047 3.121467 BFGS: 1722 07:31:17 -2249.241252 3.121839 BFGS: 1723 07:31:18 -2249.244656 3.113761 BFGS: 1724 07:31:18 -2249.252596 3.095450 BFGS: 1725 07:31:19 -2249.272860 3.040864 BFGS: 1726 07:31:20 -2249.322354 3.063730 BFGS: 1727 07:31:21 -2249.441053 3.341744 BFGS: 1728 07:31:22 -2249.691945 4.519148 BFGS: 1729 07:31:22 -2250.016750 5.079168 BFGS: 1730 07:31:23 -2250.320093 4.618246 BFGS: 1731 07:31:24 -2250.552389 3.039965 BFGS: 1732 07:31:25 -2250.594326 2.084794 BFGS: 1733 07:31:26 -2250.602524 1.958472 BFGS: 1734 07:31:27 -2250.605648 1.900364 BFGS: 1735 07:31:28 -2250.607209 1.873872 BFGS: 1736 07:31:29 -2250.607795 1.900197 BFGS: 1737 07:31:30 -2250.608203 1.947401 BFGS: 1738 07:31:31 -2250.608258 1.965682 BFGS: 1739 07:31:32 -2250.608292 1.984626 BFGS: 1740 07:31:32 -2250.608296 1.986064 BFGS: 1741 07:31:34 -2250.608310 1.989931 BFGS: 1742 07:31:35 -2250.608322 1.992765 BFGS: 1743 07:31:36 -2250.608371 2.001087 BFGS: 1744 07:31:37 -2250.608474 2.014562 BFGS: 1745 07:31:38 -2250.608756 2.040136 BFGS: 1746 07:31:39 -2250.609469 2.084084 BFGS: 1747 07:31:40 -2250.611339 2.158613 BFGS: 1748 07:31:41 -2250.616160 2.281334 BFGS: 1749 07:31:41 -2250.628498 2.471920 BFGS: 1750 07:31:42 -2250.658971 2.740752 BFGS: 1751 07:31:43 -2250.728473 3.033114 BFGS: 1752 07:31:44 -2250.861254 3.177377 BFGS: 1753 07:31:45 -2250.967438 3.012265 BFGS: 1754 07:31:46 -2251.062538 2.691897 BFGS: 1755 07:31:47 -2251.143854 2.267966 BFGS: 1756 07:31:48 -2251.202286 2.135069 BFGS: 1757 07:31:48 -2251.233835 2.209724 BFGS: 1758 07:31:49 -2251.238533 2.213341 BFGS: 1759 07:31:50 -2251.240076 2.229545 BFGS: 1760 07:31:51 -2251.242252 2.274224 BFGS: 1761 07:31:52 -2251.243068 2.306990 BFGS: 1762 07:31:52 -2251.245018 2.353776 BFGS: 1763 07:31:53 -2251.248084 2.416419 BFGS: 1764 07:31:54 -2251.256369 2.496133 BFGS: 1765 07:31:56 -2251.276569 2.599696 BFGS: 1766 07:31:58 -2251.323815 2.569255 BFGS: 1767 07:31:59 -2251.438925 2.430359 BFGS: 1768 07:32:00 -2251.601402 1.977116 BFGS: 1769 07:32:01 -2251.754383 0.972114 BFGS: 1770 07:32:03 -2251.801893 0.323541 BFGS: 1771 07:32:04 -2251.806246 0.097514 BFGS: 1772 07:32:06 -2251.806482 0.046919 BFGS: 1773 07:32:07 -2251.806630 0.028836 BFGS: 1774 07:32:08 -2251.806640 0.016530 BFGS: 1775 07:32:09 -2251.806645 0.003142 BFGS: 1776 07:32:10 -2251.806645 0.001670 BFGS: 1777 07:32:11 -2251.806645 0.000368 BFGS: 1778 07:32:11 -2251.806645 0.000120 BFGS: 1779 07:32:12 -2251.806645 0.000031 BFGS: 1780 07:32:13 -2251.806645 0.000011 BFGS: 1781 07:32:14 -2251.806645 0.000004 BFGS: 1782 07:32:15 -2251.806645 0.000002 BFGS: 1783 07:32:15 -2251.806645 0.000001 BFGS: 1784 07:32:16 -2251.806645 0.000000 BFGS: 1785 07:32:17 -2251.806645 0.000000 BFGS: 1786 07:32:18 -2251.806645 0.000000 BFGS: 1787 07:32:19 -2251.806645 0.000000 BFGS: 1788 07:32:20 -2251.806645 0.000000 BFGS: 1789 07:32:21 -2251.806645 0.000000 Minimization converged after 1789 steps. Maximum force component: 1.887630854510887e-08 eV/Angstrom Maximum stress component: 8.953945789488936e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.00510635e-01 7.04572884e-01 2.02672803e-01] [1.99489365e-01 2.95427116e-01 7.02672803e-01] [6.99489365e-01 2.04572884e-01 2.97327197e-01] [8.00510635e-01 7.95427116e-01 7.97327197e-01] [5.00000000e-01 2.88370247e-01 3.13972571e-01] [1.00000000e+00 7.11629753e-01 8.13972571e-01] [5.00000000e-01 7.88370247e-01 1.86027429e-01] [1.63537880e-12 2.11629753e-01 6.86027429e-01] [6.21834929e-01 2.41744990e-01 4.12951113e-01] [8.78165071e-01 7.58255010e-01 9.12951113e-01] [3.78165071e-01 7.41744990e-01 8.70488869e-02] [1.21834929e-01 2.58255010e-01 5.87048887e-01] [5.00000000e-01 1.28677542e-01 3.41832053e-01] [1.00000000e+00 8.71322458e-01 8.41832053e-01] [5.00000000e-01 6.28677542e-01 1.58167947e-01] [8.43181082e-13 3.71322458e-01 6.58167947e-01] [3.78165071e-01 2.41744990e-01 4.12951113e-01] [1.21834929e-01 7.58255010e-01 9.12951113e-01] [6.21834929e-01 7.41744990e-01 8.70488869e-02] [8.78165071e-01 2.58255010e-01 5.87048887e-01] [3.00510635e-01 2.04572884e-01 2.97327197e-01] [1.99489365e-01 7.95427116e-01 7.97327197e-01] [6.99489365e-01 7.04572884e-01 2.02672803e-01] [8.00510635e-01 2.95427116e-01 7.02672803e-01] [5.00000000e-01 3.84966976e-01 4.11585389e-01] [1.00000000e+00 6.15033024e-01 9.11585389e-01] [5.00000000e-01 8.84966976e-01 8.84146109e-02] [8.10488774e-12 1.15033024e-01 5.88414611e-01] [1.00000000e+00 2.71821667e-01 8.79962167e-01] [5.00000000e-01 7.28178333e-01 3.79962167e-01] [3.19633209e-12 7.71821667e-01 6.20037833e-01] [5.00000000e-01 2.28178333e-01 1.20037833e-01] [5.00000000e-01 2.70943560e-01 8.56216468e-01] [2.03370654e-12 7.29056440e-01 3.56216468e-01] [5.00000000e-01 7.70943560e-01 6.43783532e-01] [1.00000000e+00 2.29056440e-01 1.43783532e-01] [2.60612383e-01 6.46877972e-03 4.79852897e-01] [2.39387617e-01 9.93531220e-01 9.79852897e-01] [7.39387617e-01 5.06468780e-01 2.01471028e-02] [7.60612383e-01 4.93531220e-01 5.20147103e-01] [2.39387617e-01 4.93531220e-01 5.20147103e-01] [2.60612383e-01 5.06468780e-01 2.01471028e-02] [7.60612383e-01 9.93531220e-01 9.79852897e-01] [7.39387617e-01 6.46877972e-03 4.79852897e-01] [7.44486382e-01 4.66544237e-01 2.66991435e-01] [7.55513618e-01 5.33455763e-01 7.66991435e-01] [2.55513618e-01 9.66544237e-01 2.33008565e-01] [2.44486382e-01 3.34557626e-02 7.33008565e-01] [2.55513618e-01 4.66544237e-01 2.66991435e-01] [2.44486382e-01 5.33455763e-01 7.66991435e-01] [7.44486382e-01 9.66544237e-01 2.33008565e-01] [7.55513618e-01 3.34557626e-02 7.33008565e-01] [5.00000000e-01 2.48454317e-01 5.97797948e-01] [1.00000000e+00 7.51545683e-01 9.77979477e-02] [5.00000000e-01 7.48454317e-01 9.02202052e-01] [3.02493104e-12 2.51545683e-01 4.02202052e-01]] cellpar = Cell([2.57601529911791, 3.7437964485311315, 4.914452936471428]) forces = [[ 3.91735305e-09 2.86972730e-09 7.83890535e-09] [-3.91735305e-09 -2.86972730e-09 7.83890535e-09] [-3.91735305e-09 2.86972730e-09 -7.83890535e-09] [ 3.91735305e-09 -2.86972730e-09 -7.83890535e-09] [ 4.36166514e-09 -5.75150664e-10 -1.18919287e-08] [-4.36166514e-09 5.75150664e-10 -1.18919287e-08] [-4.36166514e-09 -5.75150664e-10 1.18919287e-08] [ 4.36166514e-09 5.75150664e-10 1.18919287e-08] [-6.72994211e-09 1.39783845e-09 1.62210338e-09] [ 6.72994211e-09 -1.39783845e-09 1.62210338e-09] [ 6.72994211e-09 1.39783845e-09 -1.62210338e-09] [-6.72994211e-09 -1.39783845e-09 -1.62210338e-09] [ 7.34711018e-09 -1.88763085e-08 7.80938465e-09] [-7.34711018e-09 1.88763085e-08 7.80938465e-09] [-7.34711018e-09 -1.88763085e-08 -7.80938465e-09] [ 7.34711018e-09 1.88763085e-08 -7.80938465e-09] [ 1.12967572e-10 -3.15463917e-09 1.54275436e-09] [-1.12967572e-10 3.15463917e-09 1.54275436e-09] [-1.12967572e-10 -3.15463917e-09 -1.54275436e-09] [ 1.12967572e-10 3.15463917e-09 -1.54275436e-09] [-7.18240469e-09 8.91536728e-09 7.33477019e-10] [ 7.18240469e-09 -8.91536728e-09 7.33477019e-10] [ 7.18240469e-09 8.91536728e-09 -7.33477019e-10] [-7.18240469e-09 -8.91536728e-09 -7.33477019e-10] [-2.22943099e-09 9.91376259e-09 5.69691605e-09] [ 2.22943099e-09 -9.91376259e-09 5.69691605e-09] [ 2.22943099e-09 9.91376259e-09 -5.69691605e-09] [-2.22943099e-09 -9.91376259e-09 -5.69691605e-09] [ 6.04344643e-09 -7.43925847e-10 1.94029800e-09] [-6.04344643e-09 7.43925847e-10 1.94029800e-09] [-6.04344643e-09 -7.43925847e-10 -1.94029800e-09] [ 6.04344643e-09 7.43925847e-10 -1.94029800e-09] [-4.38347847e-09 -1.80962873e-09 -1.98612230e-09] [ 4.38347847e-09 1.80962873e-09 -1.98612230e-09] [ 4.38347847e-09 -1.80962873e-09 1.98612230e-09] [-4.38347847e-09 1.80962873e-09 1.98612230e-09] [-6.67445498e-09 6.57571914e-09 8.65769910e-09] [ 6.67445498e-09 -6.57571914e-09 8.65769910e-09] [ 6.67445498e-09 6.57571914e-09 -8.65769910e-09] [-6.67445498e-09 -6.57571914e-09 -8.65769910e-09] [-5.32382624e-09 3.61557903e-09 -1.66216215e-09] [ 5.32382624e-09 -3.61557903e-09 -1.66216215e-09] [ 5.32382624e-09 3.61557903e-09 1.66216215e-09] [-5.32382624e-09 -3.61557903e-09 1.66216215e-09] [-4.95639292e-09 -8.28528483e-09 -5.13025485e-09] [ 4.95639292e-09 8.28528483e-09 -5.13025485e-09] [ 4.95639292e-09 -8.28528483e-09 5.13025485e-09] [-4.95639292e-09 8.28528483e-09 5.13025485e-09] [ 6.10467989e-09 -3.90348202e-09 -1.05325759e-09] [-6.10467989e-09 3.90348202e-09 -1.05325759e-09] [-6.10467989e-09 -3.90348202e-09 1.05325759e-09] [ 6.10467989e-09 3.90348202e-09 1.05325759e-09] [ 7.25786805e-09 -2.85337976e-09 -6.03984205e-09] [-7.25786805e-09 2.85337976e-09 -6.03984205e-09] [-7.25786805e-09 -2.85337976e-09 6.03984205e-09] [ 7.25786805e-09 2.85337976e-09 6.03984205e-09]] stress = [8.95394579e-10 6.27467489e-10 6.60931922e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -40.21083295499888 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A7BC6_oP56_19_7a_a_6a, while relaxed is A7BC6_oP56_62_3c2d_c_2c2d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.