element(s): ['H', 'N', 'O'] AFLOW prototype label: A5BC2_mP32_14_5e_e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3111', '1.0775459', '0.97120946', '116.6292', '0.71040263', '0.51651052', '0.35950528', '0.78038042', '0.53315272', '0.12498055', '0.89293305', '0.70418709', '0.35198609', '0.59181625', '0.70766609', '0.148551', '0.24088291', '0.67787692', '0.22801382', '0.74438102', '0.61847141', '0.24609322', '0.32921857', '0.82276812', '0.9925924', '0.17492456', '0.67656514', '0.034102529'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'O', 'O'] representative atom coordinates = [[0.28959737 0.51651052 0.93009209] [0.21961958 0.53315272 0.09463903] [0.10706695 0.70418709 0.75508086] [0.40818375 0.70766609 0.25963275] [0.75911709 0.67787692 0.53110327] [0.25561898 0.61847141 0.00952576] [0.67078143 0.82276812 0.67818903] [0.82507544 0.67656514 0.79097291]] spacegroup = 14 cell = [[10.5866, 0, 0], [0, 6.8005, 0], [-5.186548077924, 0, 3.2663838407913]] ========================================= Step Time Energy fmax BFGS: 0 14:00:03 -148.293980 14.2226 BFGS: 1 14:00:03 -156.915718 10.3282 BFGS: 2 14:00:03 -158.041124 19.1754 BFGS: 3 14:00:03 -157.675219 21.3502 BFGS: 4 14:00:03 -159.820806 13.4279 BFGS: 5 14:00:03 -154.569931 40.6725 BFGS: 6 14:00:03 -158.010310 31.6418 BFGS: 7 14:00:03 -155.509828 47.0507 BFGS: 8 14:00:03 -149.664552 66.2786 BFGS: 9 14:00:03 -159.782902 13.6945 BFGS: 10 14:00:03 -164.385488 9.7474 BFGS: 11 14:00:04 -167.699695 8.9500 BFGS: 12 14:00:04 -170.755653 13.4004 BFGS: 13 14:00:04 -173.284090 9.9927 BFGS: 14 14:00:04 -175.599807 13.6707 BFGS: 15 14:00:04 -177.000259 7.1172 BFGS: 16 14:00:04 -178.068220 6.7087 BFGS: 17 14:00:04 -178.793873 6.3224 BFGS: 18 14:00:04 -179.283087 6.6386 BFGS: 19 14:00:04 -179.746921 5.6250 BFGS: 20 14:00:05 -180.208192 3.3636 BFGS: 21 14:00:05 -180.705682 3.2733 BFGS: 22 14:00:05 -181.030581 7.0756 BFGS: 23 14:00:06 -182.339067 2.9183 BFGS: 24 14:00:06 -183.215155 5.4675 BFGS: 25 14:00:06 -184.118267 7.0403 BFGS: 26 14:00:07 -185.062439 7.9494 BFGS: 27 14:00:07 -186.034371 8.8097 BFGS: 28 14:00:07 -187.131381 9.4450 BFGS: 29 14:00:08 -188.744124 9.3072 BFGS: 30 14:00:08 -190.407413 9.0623 BFGS: 31 14:00:08 -192.163630 8.6152 BFGS: 32 14:00:09 -193.706872 9.2944 BFGS: 33 14:00:09 -195.277054 10.2854 BFGS: 34 14:00:09 -196.855222 11.2685 BFGS: 35 14:00:10 -198.299912 12.3279 BFGS: 36 14:00:10 -201.988339 11.0911 BFGS: 37 14:00:11 -206.479930 9.3757 BFGS: 38 14:00:11 -211.683460 9.4921 BFGS: 39 14:00:12 -217.011976 14.0252 BFGS: 40 14:00:12 -220.417842 31.3598 BFGS: 41 14:00:12 -230.495800 22.0760 BFGS: 42 14:00:12 -238.595504 13.5399 BFGS: 43 14:00:13 -245.768129 19.5905 BFGS: 44 14:00:13 -251.313502 32.7868 BFGS: 45 14:00:13 -260.938731 18.5215 BFGS: 46 14:00:14 -270.559095 19.4964 BFGS: 47 14:00:14 -277.450923 19.6809 BFGS: 48 14:00:15 -282.994034 19.4627 BFGS: 49 14:00:15 -287.938554 19.1046 BFGS: 50 14:00:15 -291.772434 19.1151 BFGS: 51 14:00:16 -295.731840 21.1069 BFGS: 52 14:00:16 -299.640166 24.9526 BFGS: 53 14:00:17 -304.338159 29.3344 BFGS: 54 14:00:17 -309.963260 30.2313 BFGS: 55 14:00:17 -315.363040 30.6500 BFGS: 56 14:00:18 -320.698939 30.9166 BFGS: 57 14:00:18 -326.099495 31.5857 BFGS: 58 14:00:19 -331.494976 32.9653 BFGS: 59 14:00:19 -336.879835 34.7312 BFGS: 60 14:00:19 -342.196323 37.2919 BFGS: 61 14:00:20 -347.482503 38.6955 BFGS: 62 14:00:20 -352.674556 37.4483 BFGS: 63 14:00:20 -358.465930 32.7344 BFGS: 64 14:00:21 -362.602270 31.5799 BFGS: 65 14:00:21 -367.716271 24.0643 BFGS: 66 14:00:22 -371.260831 19.6255 BFGS: 67 14:00:22 -374.057401 17.6911 BFGS: 68 14:00:22 -376.615773 16.7063 BFGS: 69 14:00:23 -378.967387 15.9630 BFGS: 70 14:00:23 -381.391775 15.4145 BFGS: 71 14:00:23 -384.283117 16.0147 BFGS: 72 14:00:24 -387.190105 18.2036 BFGS: 73 14:00:24 -390.192379 20.5841 BFGS: 74 14:00:25 -393.486063 24.6874 BFGS: 75 14:00:25 -397.164335 23.1228 BFGS: 76 14:00:25 -401.126326 28.6530 BFGS: 77 14:00:26 -404.407011 32.1989 BFGS: 78 14:00:26 -407.035900 32.6640 BFGS: 79 14:00:27 -409.404273 32.7277 BFGS: 80 14:00:27 -411.691531 32.3724 BFGS: 81 14:00:28 -413.939095 32.1486 BFGS: 82 14:00:28 -416.201896 31.5834 BFGS: 83 14:00:28 -418.458495 31.0526 BFGS: 84 14:00:29 -420.729433 32.0320 BFGS: 85 14:00:29 -422.990060 33.7448 BFGS: 86 14:00:29 -425.256867 34.9667 BFGS: 87 14:00:29 -427.493673 36.7005 BFGS: 88 14:00:30 -429.733814 37.4724 BFGS: 89 14:00:30 -431.918451 39.2053 BFGS: 90 14:00:31 -434.112517 39.5825 BFGS: 91 14:00:31 -436.252212 41.0198 BFGS: 92 14:00:31 -438.415441 41.2190 BFGS: 93 14:00:32 -440.557720 42.1961 BFGS: 94 14:00:32 -442.752352 42.2490 BFGS: 95 14:00:32 -444.962473 42.7645 BFGS: 96 14:00:33 -447.223831 42.7317 BFGS: 97 14:00:33 -449.497376 42.5949 BFGS: 98 14:00:33 -452.393303 41.5433 BFGS: 99 14:00:33 -455.362012 39.7621 BFGS: 100 14:00:33 -459.253264 42.7054 BFGS: 101 14:00:33 -463.469616 39.6952 BFGS: 102 14:00:33 -468.910443 49.8371 BFGS: 103 14:00:33 -474.220210 58.4085 BFGS: 104 14:00:34 -479.468200 61.8061 BFGS: 105 14:00:34 -483.775846 63.1073 BFGS: 106 14:00:34 -485.822386 45.4402 BFGS: 107 14:00:34 -487.830367 41.8865 BFGS: 108 14:00:34 -490.129183 37.2131 BFGS: 109 14:00:34 -492.515631 32.8358 BFGS: 110 14:00:35 -494.815202 27.0012 BFGS: 111 14:00:35 -496.834930 25.8095 BFGS: 112 14:00:35 -498.606344 27.6354 BFGS: 113 14:00:35 -500.282032 28.5148 BFGS: 114 14:00:35 -502.015884 28.9592 BFGS: 115 14:00:35 -503.633511 28.6134 BFGS: 116 14:00:35 -505.027274 28.0542 BFGS: 117 14:00:36 -506.258390 26.9972 BFGS: 118 14:00:36 -507.387112 25.4166 BFGS: 119 14:00:36 -508.441633 24.1195 BFGS: 120 14:00:37 -509.477462 22.2006 BFGS: 121 14:00:37 -510.499978 22.4311 BFGS: 122 14:00:37 -511.535459 23.8035 BFGS: 123 14:00:38 -512.569236 24.9370 BFGS: 124 14:00:38 -513.617862 25.2694 BFGS: 125 14:00:39 -514.648325 25.4603 BFGS: 126 14:00:39 -515.706884 24.5966 BFGS: 127 14:00:39 -516.708532 24.4116 BFGS: 128 14:00:39 -517.745916 22.6794 BFGS: 129 14:00:40 -518.664275 22.2044 BFGS: 130 14:00:40 -519.516496 21.2935 BFGS: 131 14:00:40 -520.341398 20.7399 BFGS: 132 14:00:41 -521.150722 20.2131 BFGS: 133 14:00:41 -521.955665 19.8092 BFGS: 134 14:00:41 -522.760825 19.8744 BFGS: 135 14:00:42 -523.572921 20.2364 BFGS: 136 14:00:42 -524.399117 20.5083 BFGS: 137 14:00:42 -525.247390 20.6988 BFGS: 138 14:00:42 -526.134026 20.8238 BFGS: 139 14:00:43 -527.087179 20.8652 BFGS: 140 14:00:43 -528.162874 20.7893 BFGS: 141 14:00:43 -529.433006 20.4359 BFGS: 142 14:00:44 -530.765128 19.6867 BFGS: 143 14:00:44 -532.080303 18.9100 BFGS: 144 14:00:44 -533.312287 18.2417 BFGS: 145 14:00:45 -534.445903 17.7374 BFGS: 146 14:00:45 -535.496922 17.3311 BFGS: 147 14:00:45 -536.484155 16.9805 BFGS: 148 14:00:46 -537.423204 16.6871 BFGS: 149 14:00:46 -538.322945 16.4267 BFGS: 150 14:00:47 -539.193068 16.2004 BFGS: 151 14:00:47 -540.040245 16.0199 BFGS: 152 14:00:47 -540.874786 15.8898 BFGS: 153 14:00:48 -541.702134 15.8135 BFGS: 154 14:00:48 -542.532727 15.7997 BFGS: 155 14:00:49 -543.410848 15.6554 BFGS: 156 14:00:49 -544.370483 15.3521 BFGS: 157 14:00:49 -545.443575 14.9553 BFGS: 158 14:00:50 -546.605201 15.2906 BFGS: 159 14:00:50 -547.791565 15.8806 BFGS: 160 14:00:50 -548.798848 16.4683 BFGS: 161 14:00:51 -549.771315 17.0746 BFGS: 162 14:00:51 -550.700671 17.7472 BFGS: 163 14:00:52 -551.493739 18.1895 BFGS: 164 14:00:52 -552.189332 18.8713 BFGS: 165 14:00:53 -552.759566 18.9169 BFGS: 166 14:00:53 -553.289940 19.2764 BFGS: 167 14:00:54 -553.812051 19.3029 BFGS: 168 14:00:54 -554.323068 19.5314 BFGS: 169 14:00:54 -554.835034 19.5625 BFGS: 170 14:00:55 -555.348276 19.7186 BFGS: 171 14:00:55 -555.862264 19.7620 BFGS: 172 14:00:56 -556.378499 19.8766 BFGS: 173 14:00:56 -556.895937 19.9305 BFGS: 174 14:00:56 -557.416573 20.0181 BFGS: 175 14:00:57 -557.938549 20.0777 BFGS: 176 14:00:57 -558.462984 20.1500 BFGS: 177 14:00:57 -558.988950 20.2101 BFGS: 178 14:00:58 -559.515385 20.2748 BFGS: 179 14:00:58 -560.049690 20.3195 BFGS: 180 14:00:58 -560.586511 20.3874 BFGS: 181 14:00:59 -561.139988 20.4107 BFGS: 182 14:00:59 -561.702705 20.4978 BFGS: 183 14:00:59 -562.283991 20.5101 BFGS: 184 14:01:00 -562.880259 20.6222 BFGS: 185 14:01:00 -563.505328 20.6005 BFGS: 186 14:01:00 -564.159748 20.7978 BFGS: 187 14:01:01 -564.861666 20.6030 BFGS: 188 14:01:01 -565.722648 24.6278 BFGS: 189 14:01:01 -566.644050 25.3629 BFGS: 190 14:01:02 -567.797356 25.0221 BFGS: 191 14:01:02 -568.882302 25.6991 BFGS: 192 14:01:03 -569.757413 27.4520 BFGS: 193 14:01:03 -571.122364 26.5639 BFGS: 194 14:01:03 -572.617642 27.3805 BFGS: 195 14:01:04 -574.151833 26.4648 BFGS: 196 14:01:04 -575.735551 28.0051 BFGS: 197 14:01:05 -577.074081 40.2252 BFGS: 198 14:01:05 -579.150471 36.9780 BFGS: 199 14:01:05 -581.216033 33.7918 BFGS: 200 14:01:06 -583.349408 30.4947 BFGS: 201 14:01:06 -585.749499 28.4435 BFGS: 202 14:01:06 -588.668632 28.8553 BFGS: 203 14:01:07 -590.958260 28.6630 BFGS: 204 14:01:07 -592.300915 28.1443 BFGS: 205 14:01:08 -593.393586 27.2366 BFGS: 206 14:01:08 -594.324242 26.4866 BFGS: 207 14:01:08 -595.176889 25.7593 BFGS: 208 14:01:09 -595.963631 25.0361 BFGS: 209 14:01:09 -596.711092 24.4361 BFGS: 210 14:01:09 -597.426121 23.8187 BFGS: 211 14:01:10 -598.120812 23.3319 BFGS: 212 14:01:10 -598.797331 22.8097 BFGS: 213 14:01:10 -599.463702 22.4174 BFGS: 214 14:01:10 -600.119182 21.9787 BFGS: 215 14:01:10 -600.768783 21.6507 BFGS: 216 14:01:11 -601.411653 21.2844 BFGS: 217 14:01:11 -602.050718 20.9996 BFGS: 218 14:01:12 -602.685511 20.6940 BFGS: 219 14:01:12 -603.317361 20.4387 BFGS: 220 14:01:12 -603.946489 20.1827 BFGS: 221 14:01:13 -604.573085 19.9473 BFGS: 222 14:01:13 -605.196979 19.7260 BFGS: 223 14:01:14 -605.817895 19.5154 BFGS: 224 14:01:14 -606.435882 19.3216 BFGS: 225 14:01:14 -607.051217 19.1337 BFGS: 226 14:01:15 -607.664319 19.0546 BFGS: 227 14:01:15 -608.273933 19.2855 BFGS: 228 14:01:15 -608.881458 19.5148 BFGS: 229 14:01:15 -609.482907 19.7169 BFGS: 230 14:01:16 -610.081660 19.9089 BFGS: 231 14:01:16 -610.674784 20.0776 BFGS: 232 14:01:17 -611.263810 20.2319 BFGS: 233 14:01:17 -611.846418 20.3629 BFGS: 234 14:01:17 -612.415045 20.4787 BFGS: 235 14:01:18 -612.975431 20.5549 BFGS: 236 14:01:18 -613.527944 20.6272 BFGS: 237 14:01:18 -614.071408 20.6686 BFGS: 238 14:01:18 -614.607286 20.7039 BFGS: 239 14:01:19 -615.135741 20.7168 BFGS: 240 14:01:19 -615.658627 20.7250 BFGS: 241 14:01:19 -616.175986 20.7184 BFGS: 242 14:01:19 -616.688410 20.7069 BFGS: 243 14:01:20 -617.191469 20.6837 BFGS: 244 14:01:20 -617.663335 20.6464 BFGS: 245 14:01:21 -618.155251 20.6047 BFGS: 246 14:01:21 -618.621840 20.5622 BFGS: 247 14:01:21 -619.074349 20.4963 BFGS: 248 14:01:22 -619.516655 20.4305 BFGS: 249 14:01:22 -619.959729 20.3566 BFGS: 250 14:01:23 -620.579630 20.3771 BFGS: 251 14:01:23 -621.108660 20.3429 BFGS: 252 14:01:23 -621.646091 20.3088 BFGS: 253 14:01:24 -622.205443 20.2846 BFGS: 254 14:01:24 -623.012250 20.4650 BFGS: 255 14:01:25 -623.572528 20.4323 BFGS: 256 14:01:25 -624.150409 20.4092 BFGS: 257 14:01:26 -624.764550 20.4089 BFGS: 258 14:01:26 -625.407848 20.4190 BFGS: 259 14:01:26 -626.093613 20.4535 BFGS: 260 14:01:27 -626.823248 20.5052 BFGS: 261 14:01:27 -627.598474 20.5759 BFGS: 262 14:01:28 -628.419786 20.6938 BFGS: 263 14:01:28 -629.288873 21.2143 BFGS: 264 14:01:28 -630.198254 21.7210 BFGS: 265 14:01:29 -631.149872 22.2081 BFGS: 266 14:01:29 -632.141899 22.6780 BFGS: 267 14:01:30 -633.170349 23.1265 BFGS: 268 14:01:30 -634.238912 23.5587 BFGS: 269 14:01:30 -635.347583 23.9880 BFGS: 270 14:01:31 -636.496596 24.3970 BFGS: 271 14:01:32 -637.690071 24.8053 BFGS: 272 14:01:32 -638.933586 25.2070 BFGS: 273 14:01:33 -640.230982 25.6073 BFGS: 274 14:01:34 -641.589813 26.0046 BFGS: 275 14:01:34 -643.018230 26.4053 BFGS: 276 14:01:34 -644.526632 26.7992 BFGS: 277 14:01:34 -646.126506 27.1899 BFGS: 278 14:01:35 -647.830474 27.5734 BFGS: 279 14:01:35 -649.652573 27.9462 BFGS: 280 14:01:36 -651.607716 28.2915 BFGS: 281 14:01:36 -653.707287 28.5860 BFGS: 282 14:01:37 -655.953382 28.8069 BFGS: 283 14:01:38 -658.289838 29.0035 BFGS: 284 14:01:38 -660.518960 29.5381 BFGS: 285 14:01:38 -662.594065 30.4327 BFGS: 286 14:01:39 -664.595109 31.3677 BFGS: 287 14:01:39 -666.516361 32.4639 BFGS: 288 14:01:39 -668.467345 33.2947 BFGS: 289 14:01:40 -670.309926 34.5069 BFGS: 290 14:01:40 -672.276287 35.0605 BFGS: 291 14:01:40 -674.136262 36.0106 BFGS: 292 14:01:41 -676.041378 36.6612 BFGS: 293 14:01:41 -677.924079 37.3195 BFGS: 294 14:01:42 -679.814800 37.8248 BFGS: 295 14:01:42 -681.689367 38.2739 BFGS: 296 14:01:43 -683.563132 38.6061 BFGS: 297 14:01:43 -685.421866 38.8837 BFGS: 298 14:01:44 -687.272480 39.0698 BFGS: 299 14:01:44 -689.105732 39.2072 BFGS: 300 14:01:45 -690.928713 39.2719 BFGS: 301 14:01:45 -692.737579 39.2831 BFGS: 302 14:01:45 -694.533750 39.2398 BFGS: 303 14:01:46 -696.315083 39.1607 BFGS: 304 14:01:46 -698.090981 39.0195 BFGS: 305 14:01:47 -699.861043 38.8514 BFGS: 306 14:01:47 -701.629986 38.6216 BFGS: 307 14:01:47 -703.370766 38.3784 BFGS: 308 14:01:48 -705.051262 38.0758 BFGS: 309 14:01:48 -706.662175 37.7891 BFGS: 310 14:01:49 -708.229691 37.4246 BFGS: 311 14:01:49 -709.737323 37.1062 BFGS: 312 14:01:49 -711.222793 36.6821 BFGS: 313 14:01:50 -712.651002 36.3395 BFGS: 314 14:01:50 -714.068317 35.8989 BFGS: 315 14:01:50 -715.454634 35.5022 BFGS: 316 14:01:51 -716.831228 35.0623 BFGS: 317 14:01:51 -718.201025 34.6203 BFGS: 318 14:01:52 -719.586052 34.1305 BFGS: 319 14:01:52 -720.981556 33.6431 BFGS: 320 14:01:53 -722.426106 33.0731 BFGS: 321 14:01:53 -723.901467 32.5435 BFGS: 322 14:01:54 -725.457642 32.9951 BFGS: 323 14:01:54 -727.079561 33.4554 BFGS: 324 14:01:55 -728.813870 33.8956 BFGS: 325 14:01:55 -730.602802 34.1951 BFGS: 326 14:01:56 -732.441918 34.1901 BFGS: 327 14:01:56 -734.111612 33.7302 BFGS: 328 14:01:57 -735.836539 32.6246 BFGS: 329 14:01:57 -737.466129 31.2313 BFGS: 330 14:01:57 -739.312534 29.5339 BFGS: 331 14:01:58 -741.100282 28.1471 BFGS: 332 14:01:58 -743.024573 26.8719 BFGS: 333 14:01:59 -744.845063 25.9315 BFGS: 334 14:01:59 -746.691858 25.0489 BFGS: 335 14:01:59 -748.437707 24.3694 BFGS: 336 14:02:00 -750.175617 23.6858 BFGS: 337 14:02:00 -751.839375 23.1580 BFGS: 338 14:02:00 -753.483690 22.5922 BFGS: 339 14:02:01 -755.079326 22.1648 BFGS: 340 14:02:01 -756.655202 22.0648 BFGS: 341 14:02:01 -758.198300 22.0242 BFGS: 342 14:02:02 -759.729983 21.9344 BFGS: 343 14:02:02 -761.243073 21.8710 BFGS: 344 14:02:03 -762.748827 22.1952 BFGS: 345 14:02:03 -764.246083 22.7269 BFGS: 346 14:02:03 -765.746839 23.0945 BFGS: 347 14:02:04 -767.251083 23.5836 BFGS: 348 14:02:04 -768.761989 23.9412 BFGS: 349 14:02:05 -770.284200 24.4005 BFGS: 350 14:02:06 -771.819958 24.7651 BFGS: 351 14:02:06 -773.374467 25.3150 BFGS: 352 14:02:07 -774.943908 26.1431 BFGS: 353 14:02:08 -776.535584 26.9519 BFGS: 354 14:02:08 -778.149777 27.8134 BFGS: 355 14:02:09 -779.787469 28.6558 BFGS: 356 14:02:09 -781.446209 29.5419 BFGS: 357 14:02:10 -783.126588 30.3976 BFGS: 358 14:02:11 -784.825015 31.2697 BFGS: 359 14:02:11 -786.546181 32.1219 BFGS: 360 14:02:11 -788.289055 32.9711 BFGS: 361 14:02:12 -790.051427 33.7955 BFGS: 362 14:02:13 -791.834322 34.6078 BFGS: 363 14:02:13 -793.640099 35.3887 BFGS: 364 14:02:14 -795.467017 36.1533 BFGS: 365 14:02:14 -797.315810 36.8681 BFGS: 366 14:02:15 -799.181591 37.5632 BFGS: 367 14:02:15 -801.067485 38.1978 BFGS: 368 14:02:15 -802.967192 38.8034 BFGS: 369 14:02:16 -804.883135 39.3446 BFGS: 370 14:02:16 -806.803685 39.8457 BFGS: 371 14:02:17 -808.728799 40.3005 BFGS: 372 14:02:17 -810.650542 40.7019 BFGS: 373 14:02:18 -812.579829 41.0500 BFGS: 374 14:02:18 -814.491629 41.3375 BFGS: 375 14:02:19 -816.414250 41.6089 BFGS: 376 14:02:19 -818.291049 41.7465 BFGS: 377 14:02:20 -820.195306 41.9999 BFGS: 378 14:02:21 -822.001935 41.9492 BFGS: 379 14:02:21 -823.854627 42.2108 BFGS: 380 14:02:22 -825.599157 42.0770 BFGS: 381 14:02:22 -827.364987 42.2284 BFGS: 382 14:02:23 -829.032130 42.0523 BFGS: 383 14:02:23 -830.711539 42.1455 BFGS: 384 14:02:23 -832.258743 42.3352 BFGS: 385 14:02:24 -833.896205 43.9224 BFGS: 386 14:02:24 -835.329115 46.0207 BFGS: 387 14:02:25 -836.894184 47.5140 BFGS: 388 14:02:25 -838.343847 49.3928 BFGS: 389 14:02:26 -839.855763 50.8336 BFGS: 390 14:02:26 -841.337200 52.3658 BFGS: 391 14:02:27 -842.840823 53.5959 BFGS: 392 14:02:27 -844.336080 54.8062 BFGS: 393 14:02:28 -845.850367 55.8094 BFGS: 394 14:02:28 -847.370935 56.7709 BFGS: 395 14:02:29 -848.918325 57.5858 BFGS: 396 14:02:29 -850.481934 58.3743 BFGS: 397 14:02:30 -852.064302 59.0616 BFGS: 398 14:02:30 -853.637521 59.6770 BFGS: 399 14:02:31 -855.215528 60.2014 BFGS: 400 14:02:31 -856.762181 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-1144.752429 22.6035 BFGS: 708 14:05:13 -1145.967726 22.3049 BFGS: 709 14:05:14 -1147.106721 21.9863 BFGS: 710 14:05:14 -1148.262738 21.6798 BFGS: 711 14:05:15 -1149.377729 21.3573 BFGS: 712 14:05:15 -1150.495213 21.0391 BFGS: 713 14:05:16 -1151.587941 20.7062 BFGS: 714 14:05:17 -1152.680010 20.3861 BFGS: 715 14:05:17 -1153.755360 20.6321 BFGS: 716 14:05:18 -1154.832376 20.9779 BFGS: 717 14:05:18 -1155.900787 21.3586 BFGS: 718 14:05:18 -1156.967178 21.5765 BFGS: 719 14:05:19 -1158.039104 21.8720 BFGS: 720 14:05:20 -1159.101248 21.9512 BFGS: 721 14:05:21 -1160.179385 22.1090 BFGS: 722 14:05:21 -1161.249865 22.0929 BFGS: 723 14:05:22 -1162.338497 22.0780 BFGS: 724 14:05:22 -1163.429281 21.9445 BFGS: 725 14:05:23 -1164.541008 21.7560 BFGS: 726 14:05:24 -1165.661124 21.4855 BFGS: 727 14:05:25 -1166.803413 21.1401 BFGS: 728 14:05:25 -1167.964883 20.7152 BFGS: 729 14:05:26 -1169.149342 20.2169 BFGS: 730 14:05:26 -1170.355739 19.6429 BFGS: 731 14:05:27 -1171.585265 18.9963 BFGS: 732 14:05:27 -1172.837499 18.2702 BFGS: 733 14:05:28 -1174.104643 17.4835 BFGS: 734 14:05:28 -1175.386376 18.1093 BFGS: 735 14:05:29 -1176.671253 19.0100 BFGS: 736 14:05:29 -1177.961187 20.0177 BFGS: 737 14:05:30 -1179.243817 21.3837 BFGS: 738 14:05:30 -1180.537100 22.7936 BFGS: 739 14:05:30 -1181.812184 24.2534 BFGS: 740 14:05:31 -1183.096767 25.7082 BFGS: 741 14:05:32 -1184.349541 27.1924 BFGS: 742 14:05:32 -1185.616703 28.6053 BFGS: 743 14:05:33 -1186.825548 30.0858 BFGS: 744 14:05:33 -1188.064299 31.4706 BFGS: 745 14:05:34 -1189.215314 33.3318 BFGS: 746 14:05:34 -1190.385245 35.0408 BFGS: 747 14:05:35 -1191.491329 36.6903 BFGS: 748 14:05:36 -1192.561159 38.2666 BFGS: 749 14:05:36 -1193.623911 39.5412 BFGS: 750 14:05:37 -1194.594784 40.9666 BFGS: 751 14:05:37 -1195.610403 41.7435 BFGS: 752 14:05:38 -1196.521112 42.9208 BFGS: 753 14:05:38 -1197.486552 43.3342 BFGS: 754 14:05:39 -1198.401118 44.0104 BFGS: 755 14:05:40 -1199.359617 44.0898 BFGS: 756 14:05:40 -1200.347749 44.1586 BFGS: 757 14:05:41 -1201.389910 43.7515 BFGS: 758 14:05:42 -1202.498641 43.6764 BFGS: 759 14:05:42 -1203.679438 43.9966 BFGS: 760 14:05:43 -1204.936591 44.1822 BFGS: 761 14:05:43 -1206.249246 44.1813 BFGS: 762 14:05:44 -1207.621205 43.9570 BFGS: 763 14:05:44 -1209.050127 43.5086 BFGS: 764 14:05:45 -1210.456125 43.0624 BFGS: 765 14:05:45 -1211.805897 42.6804 BFGS: 766 14:05:46 -1213.146397 42.4023 BFGS: 767 14:05:47 -1214.501039 42.1374 BFGS: 768 14:05:48 -1215.863074 41.8862 BFGS: 769 14:05:48 -1217.236336 41.5746 BFGS: 770 14:05:49 -1218.606996 41.2278 BFGS: 771 14:05:49 -1219.986097 40.7780 BFGS: 772 14:05:50 -1221.379719 40.2401 BFGS: 773 14:05:50 -1222.799392 39.5434 BFGS: 774 14:05:51 -1224.277831 38.7172 BFGS: 775 14:05:51 -1225.826674 37.6782 BFGS: 776 14:05:52 -1227.475944 36.4575 BFGS: 777 14:05:52 -1229.233181 34.9675 BFGS: 778 14:05:53 -1231.108504 33.2681 BFGS: 779 14:05:53 -1233.091055 31.2671 BFGS: 780 14:05:54 -1235.149354 29.1204 BFGS: 781 14:05:54 -1237.317874 26.6633 BFGS: 782 14:05:55 -1239.498453 25.1017 BFGS: 783 14:05:56 -1241.804971 24.3750 BFGS: 784 14:05:56 -1243.975418 24.9702 BFGS: 785 14:05:57 -1246.317142 25.5128 BFGS: 786 14:05:57 -1248.290919 26.4771 BFGS: 787 14:05:58 -1250.364746 27.3220 BFGS: 788 14:05:59 -1252.153714 28.1580 BFGS: 789 14:05:59 -1253.873023 28.8526 BFGS: 790 14:06:00 -1255.465607 29.3869 BFGS: 791 14:06:00 -1256.989270 29.7854 BFGS: 792 14:06:01 -1258.473704 30.0146 BFGS: 793 14:06:01 -1259.941027 30.0806 BFGS: 794 14:06:02 -1261.407953 29.9417 BFGS: 795 14:06:03 -1262.882747 29.5946 BFGS: 796 14:06:04 -1264.382546 28.9837 BFGS: 797 14:06:04 -1265.925596 28.0384 BFGS: 798 14:06:05 -1267.509534 26.6683 BFGS: 799 14:06:05 -1269.133007 24.7418 BFGS: 800 14:06:06 -1270.816965 23.4982 BFGS: 801 14:06:07 -1272.530248 23.6461 BFGS: 802 14:06:07 -1273.856899 22.4160 BFGS: 803 14:06:08 -1275.328600 21.0272 BFGS: 804 14:06:08 -1276.989481 18.5282 BFGS: 805 14:06:09 -1278.334448 16.2173 BFGS: 806 14:06:09 -1279.153990 14.1165 BFGS: 807 14:06:10 -1279.772431 11.5695 BFGS: 808 14:06:11 -1280.238352 9.7829 BFGS: 809 14:06:12 -1280.586695 9.2922 BFGS: 810 14:06:12 -1280.820350 9.2362 BFGS: 811 14:06:13 -1281.029425 9.4757 BFGS: 812 14:06:13 -1281.214185 9.7379 BFGS: 813 14:06:14 -1281.371658 9.6183 BFGS: 814 14:06:15 -1281.516384 9.6103 BFGS: 815 14:06:15 -1281.691988 9.7285 BFGS: 816 14:06:16 -1281.926285 9.6059 BFGS: 817 14:06:17 -1282.407498 9.4747 BFGS: 818 14:06:18 -1282.879521 8.7870 BFGS: 819 14:06:18 -1283.353357 7.7885 BFGS: 820 14:06:19 -1283.841218 7.0093 BFGS: 821 14:06:19 -1284.322523 5.7775 BFGS: 822 14:06:20 -1284.828233 6.1810 BFGS: 823 14:06:20 -1285.308767 6.7119 BFGS: 824 14:06:21 -1286.036926 7.2237 BFGS: 825 14:06:22 -1286.543541 7.3277 BFGS: 826 14:06:22 -1286.845736 7.4381 BFGS: 827 14:06:23 -1287.070586 7.1455 BFGS: 828 14:06:23 -1287.254236 7.1076 BFGS: 829 14:06:24 -1287.410053 7.6597 BFGS: 830 14:06:24 -1287.596033 9.1106 BFGS: 831 14:06:25 -1287.931378 10.4360 BFGS: 832 14:06:26 -1288.405224 13.4915 BFGS: 833 14:06:27 -1288.845720 15.6866 BFGS: 834 14:06:28 -1289.302046 16.2290 BFGS: 835 14:06:29 -1289.889845 15.4948 BFGS: 836 14:06:29 -1290.517461 15.5110 BFGS: 837 14:06:30 -1291.000795 15.9934 BFGS: 838 14:06:31 -1291.501191 16.3927 BFGS: 839 14:06:32 -1292.006474 17.2510 BFGS: 840 14:06:32 -1292.553699 18.1537 BFGS: 841 14:06:33 -1293.162202 19.0642 BFGS: 842 14:06:34 -1293.827252 19.9800 BFGS: 843 14:06:35 -1294.557566 20.8166 BFGS: 844 14:06:35 -1295.377786 21.4848 BFGS: 845 14:06:36 -1296.312333 21.8826 BFGS: 846 14:06:37 -1297.378009 21.8323 BFGS: 847 14:06:37 -1298.591125 22.1138 BFGS: 848 14:06:38 -1299.963946 22.8923 BFGS: 849 14:06:38 -1301.463176 23.6903 BFGS: 850 14:06:39 -1302.861767 23.7371 BFGS: 851 14:06:40 -1304.120317 24.9832 BFGS: 852 14:06:41 -1305.092842 23.1448 BFGS: 853 14:06:41 -1306.104357 22.6238 BFGS: 854 14:06:42 -1306.720802 23.0667 BFGS: 855 14:06:43 -1307.537911 21.6806 BFGS: 856 14:06:44 -1308.286776 19.2574 BFGS: 857 14:06:44 -1308.958865 17.3986 BFGS: 858 14:06:45 -1309.603248 15.3122 BFGS: 859 14:06:45 -1310.475004 14.7454 BFGS: 860 14:06:46 -1311.050866 16.4823 BFGS: 861 14:06:47 -1311.561687 16.8093 BFGS: 862 14:06:47 -1311.795843 16.3426 BFGS: 863 14:06:48 -1311.933176 16.1611 BFGS: 864 14:06:49 -1312.016796 16.1594 BFGS: 865 14:06:50 -1312.063848 16.4023 BFGS: 866 14:06:50 -1312.092253 16.6463 BFGS: 867 14:06:51 -1312.108670 16.8712 BFGS: 868 14:06:51 -1312.121078 17.0336 BFGS: 869 14:06:52 -1312.130341 17.0812 BFGS: 870 14:06:53 -1312.140022 17.0459 BFGS: 871 14:06:53 -1312.146949 16.9580 BFGS: 872 14:06:54 -1312.153350 16.8554 BFGS: 873 14:06:54 -1312.158233 16.7960 BFGS: 874 14:06:55 -1312.162746 16.7508 BFGS: 875 14:06:56 -1312.165298 16.7405 BFGS: 876 14:06:56 -1312.166711 16.7357 BFGS: 877 14:06:57 -1312.167374 16.7264 BFGS: 878 14:06:58 -1312.167735 16.7041 BFGS: 879 14:06:59 -1312.167886 16.6869 BFGS: 880 14:07:00 -1312.168149 16.6295 BFGS: 881 14:07:01 -1312.168243 16.6168 BFGS: 882 14:07:02 -1312.168583 16.5878 BFGS: 883 14:07:02 -1312.169005 16.5780 BFGS: 884 14:07:03 -1312.170246 16.5750 BFGS: 885 14:07:04 -1312.172972 16.5933 BFGS: 886 14:07:05 -1312.179833 16.6501 BFGS: 887 14:07:06 -1312.196261 16.7716 BFGS: 888 14:07:07 -1312.236447 16.9962 BFGS: 889 14:07:07 -1312.332605 17.3612 BFGS: 890 14:07:08 -1312.571447 17.8786 BFGS: 891 14:07:09 -1313.131782 18.3623 BFGS: 892 14:07:09 -1314.406661 18.0632 BFGS: 893 14:07:10 -1316.759882 14.8952 BFGS: 894 14:07:11 -1318.768310 11.8601 BFGS: 895 14:07:12 -1320.485061 9.8332 BFGS: 896 14:07:13 -1321.833860 8.0669 BFGS: 897 14:07:13 -1322.652060 8.5354 BFGS: 898 14:07:14 -1322.878781 9.9450 BFGS: 899 14:07:15 -1322.922694 10.2389 BFGS: 900 14:07:15 -1322.962545 10.4796 BFGS: 901 14:07:16 -1322.976808 10.5533 BFGS: 902 14:07:17 -1322.987278 10.3094 BFGS: 903 14:07:17 -1322.993278 10.3373 BFGS: 904 14:07:18 -1322.998354 10.1114 BFGS: 905 14:07:19 -1323.000836 10.0881 BFGS: 906 14:07:20 -1323.002611 10.0643 BFGS: 907 14:07:21 -1323.003276 10.0597 BFGS: 908 14:07:22 -1323.003681 10.0479 BFGS: 909 14:07:22 -1323.003712 10.0479 BFGS: 910 14:07:23 -1323.003723 10.0453 BFGS: 911 14:07:24 -1323.003729 10.0429 BFGS: 912 14:07:24 -1323.003733 10.0405 BFGS: 913 14:07:25 -1323.003737 10.0391 BFGS: 914 14:07:25 -1323.003744 10.0367 BFGS: 915 14:07:26 -1323.003758 10.0351 BFGS: 916 14:07:27 -1323.003797 10.0296 BFGS: 917 14:07:28 -1323.003899 10.0252 BFGS: 918 14:07:29 -1323.004170 10.0118 BFGS: 919 14:07:30 -1323.004882 9.9986 BFGS: 920 14:07:31 -1323.006765 9.9655 BFGS: 921 14:07:32 -1323.011703 9.9196 BFGS: 922 14:07:33 -1323.024324 9.8358 BFGS: 923 14:07:34 -1323.058397 9.7029 BFGS: 924 14:07:35 -1323.144904 9.4295 BFGS: 925 14:07:36 -1323.362138 8.9570 BFGS: 926 14:07:36 -1323.877422 7.9756 BFGS: 927 14:07:37 -1324.543054 6.9474 BFGS: 928 14:07:38 -1325.371688 6.7418 BFGS: 929 14:07:38 -1326.308833 5.9461 BFGS: 930 14:07:39 -1327.245566 4.3097 BFGS: 931 14:07:40 -1327.890653 2.1824 BFGS: 932 14:07:42 -1327.967935 1.5513 BFGS: 933 14:07:42 -1327.999135 0.8855 BFGS: 934 14:07:43 -1328.011133 0.3514 BFGS: 935 14:07:44 -1328.013422 0.2487 BFGS: 936 14:07:44 -1328.014311 0.1194 BFGS: 937 14:07:45 -1328.014462 0.0459 BFGS: 938 14:07:46 -1328.014484 0.0195 BFGS: 939 14:07:47 -1328.014487 0.0034 BFGS: 940 14:07:48 -1328.014487 0.0011 BFGS: 941 14:07:49 -1328.014487 0.0003 BFGS: 942 14:07:49 -1328.014487 0.0001 BFGS: 943 14:07:50 -1328.014487 0.0001 BFGS: 944 14:07:51 -1328.014487 0.0000 BFGS: 945 14:07:52 -1328.014487 0.0000 BFGS: 946 14:07:52 -1328.014487 0.0000 BFGS: 947 14:07:53 -1328.014487 0.0000 BFGS: 948 14:07:54 -1328.014487 0.0000 BFGS: 949 14:07:55 -1328.014487 0.0000 BFGS: 950 14:07:55 -1328.014487 0.0000 BFGS: 951 14:07:56 -1328.014487 0.0000 BFGS: 952 14:07:56 -1328.014487 0.0000 BFGS: 953 14:07:57 -1328.014487 0.0000 BFGS: 954 14:07:58 -1328.014487 0.0000 Minimization converged after 954 steps. Maximum force component: 1.595642341997369e-08 eV/Angstrom Maximum stress component: 3.9142068634300954e-09 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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.52801889 0.53715902 0.3431765 ] [0.47198111 0.03715902 0.1568235 ] [0.47198111 0.46284098 0.6568235 ] [0.52801889 0.96284098 0.8431765 ] [0.46662788 0.41846338 0.40475848] [0.53337212 0.91846338 0.09524152] [0.53337212 0.58153662 0.59524152] [0.46662788 0.08153662 0.90475848] [0.43961806 0.80690718 0.09300439] [0.56038194 0.30690718 0.40699561] [0.56038194 0.19309282 0.90699561] [0.43961806 0.69309282 0.59300439] [0.47945287 0.69207496 0.33539977] [0.52054713 0.19207496 0.16460023] [0.52054713 0.30792504 0.66460023] [0.47945287 0.80792504 0.83539977] [0.60489435 0.91001712 0.45220542] [0.39510565 0.41001712 0.04779458] [0.39510565 0.08998288 0.54779458] [0.60489435 0.58998288 0.95220542] [0.15262535 0.55754185 0.94911671] [0.84737465 0.05754185 0.55088329] [0.84737465 0.44245815 0.05088329] [0.15262535 0.94245815 0.44911671] [0.3009299 0.89172641 0.18971434] [0.6990701 0.39172641 0.31028566] [0.6990701 0.10827359 0.81028566] [0.3009299 0.60827359 0.68971434] [0.23201158 0.21429102 0.93934633] [0.76798842 0.71429102 0.56065367] [0.76798842 0.78570898 0.06065367] [0.23201158 0.28570898 0.43934633]] cellpar = Cell([[4.710905717420685, 2.304561677233721e-16, 0.25247780153050814], [2.813148646242345e-17, 3.704241211527975, 3.4602788726337936e-16], [-2.123237595135502, -1.0747471771900197e-17, 1.2005829715290997]]) forces = [[-3.16225528e-09 -3.08748963e-09 7.09830230e-11] [ 3.16225528e-09 -3.08748963e-09 -7.09830230e-11] [ 3.16225528e-09 3.08748963e-09 -7.09830230e-11] [-3.16225528e-09 3.08748963e-09 7.09830230e-11] [ 5.74640050e-09 -6.77741633e-09 2.31348820e-09] [-5.74640050e-09 -6.77741633e-09 -2.31348820e-09] [-5.74640050e-09 6.77741633e-09 -2.31348820e-09] [ 5.74640050e-09 6.77741633e-09 2.31348820e-09] [-1.91809685e-09 -5.11046536e-09 -4.84609273e-09] [ 1.91809685e-09 -5.11046536e-09 4.84609273e-09] [ 1.91809685e-09 5.11046536e-09 4.84609273e-09] [-1.91809685e-09 5.11046536e-09 -4.84609273e-09] [ 1.71978499e-09 4.58809902e-09 -5.86793426e-09] [-1.71978499e-09 4.58809902e-09 5.86793426e-09] [-1.71978499e-09 -4.58809902e-09 5.86793426e-09] [ 1.71978499e-09 -4.58809902e-09 -5.86793426e-09] [ 3.10521949e-09 7.60706077e-09 -5.06220959e-09] [-3.10521949e-09 7.60706077e-09 5.06220959e-09] [-3.10521949e-09 -7.60706077e-09 5.06220959e-09] [ 3.10521949e-09 -7.60706077e-09 -5.06220959e-09] [ 1.21126067e-08 2.65360784e-09 5.05983710e-09] [-1.21126067e-08 2.65360784e-09 -5.05983710e-09] [-1.21126067e-08 -2.65360784e-09 -5.05983710e-09] [ 1.21126067e-08 -2.65360784e-09 5.05983710e-09] [-2.63289958e-09 -3.41121923e-10 1.59564234e-08] [ 2.63289958e-09 -3.41121923e-10 -1.59564234e-08] [ 2.63289958e-09 3.41121923e-10 -1.59564234e-08] [-2.63289958e-09 3.41121923e-10 1.59564234e-08] [ 6.19253718e-09 -8.44784893e-09 8.38618398e-09] [-6.19253718e-09 -8.44784893e-09 -8.38618398e-09] [-6.19253718e-09 8.44784893e-09 -8.38618398e-09] [ 6.19253718e-09 8.44784893e-09 8.38618398e-09]] stress = [ 3.91420686e-09 2.64180636e-09 2.95858869e-09 -1.65721756e-23 -9.47531267e-10 -7.76936842e-25] energy per atom = -41.50045271610148 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0