element(s): ['H', 'O', 'P'] AFLOW prototype label: A3B3C_oP56_33_6a_6a_2a 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: ['7.3688', '1.6628216', '0.95137607', '0.96695476', '0.15410816', '0.18107684', '0.28457577', '0.19122103', '0.93165087', '0.81005681', '0.9892814', '0.97428421', '0.19970671', '0.4064923', '0.55637687', '0.075289368', '0.44125443', '0.16240963', '0.95879633', '0.24289308', '0.6548245', '0.21238213', '0.12166873', '0.96079389', '0.94289023', '0.0088093214', '0.95134664', '0.90949245', '0.21433482', '0.86394911', '0.073984066', '0.37170079', '0.24480673', '0.9845401', '0.2611426', '0.51454677', '0.89668922', '0.467063', '0.51802931', '0.0025401686', '0.12958658', '0.98917998', '0.036166807', '0.3813231', '0.46336887'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P'] representative atom coordinates = [[0.96695476 0.15410816 0.18107684] [0.28457577 0.19122103 0.93165087] [0.81005681 0.9892814 0.97428421] [0.19970671 0.4064923 0.55637687] [0.07528937 0.44125443 0.16240963] [0.95879633 0.24289308 0.6548245 ] [0.21238213 0.12166873 0.96079389] [0.94289023 0.00880932 0.95134664] [0.90949245 0.21433482 0.86394911] [0.07398407 0.37170079 0.24480673] [0.9845401 0.2611426 0.51454677] [0.89668922 0.467063 0.51802931] [0.00254017 0.12958658 0.98917998] [0.03616681 0.3813231 0.46336887]] spacegroup = 33 cell = [[7.3688, 0, 0], [0, 12.253, 0], [0, 0, 7.0105]] ========================================= Step Time Energy fmax BFGS: 0 18:38:24 -160.812597 106.5187 BFGS: 1 18:38:25 -230.994681 43.1046 BFGS: 2 18:38:25 -240.495091 76.7886 BFGS: 3 18:38:25 -258.806628 50.4198 BFGS: 4 18:38:25 -266.890454 51.9515 BFGS: 5 18:38:26 -277.440566 23.6676 BFGS: 6 18:38:27 -283.959491 17.0500 BFGS: 7 18:38:27 -290.079966 12.7279 BFGS: 8 18:38:28 -295.962358 10.2454 BFGS: 9 18:38:29 -302.011442 14.4140 BFGS: 10 18:38:30 -308.560135 13.4093 BFGS: 11 18:38:31 -313.408204 10.0696 BFGS: 12 18:38:31 -316.623821 17.3332 BFGS: 13 18:38:32 -319.648646 20.5410 BFGS: 14 18:38:33 -324.248681 22.0242 BFGS: 15 18:38:35 -328.037011 40.3547 BFGS: 16 18:38:35 -333.373973 20.8033 BFGS: 17 18:38:36 -339.976830 12.7157 BFGS: 18 18:38:37 -345.156206 13.3013 BFGS: 19 18:38:39 -347.248099 23.7845 BFGS: 20 18:38:42 -350.869940 11.8399 BFGS: 21 18:38:42 -353.855878 10.6394 BFGS: 22 18:38:44 -356.412837 10.6933 BFGS: 23 18:38:47 -358.821812 10.6365 BFGS: 24 18:38:50 -361.177534 10.6809 BFGS: 25 18:38:51 -363.537837 10.7285 BFGS: 26 18:38:52 -365.896177 10.8620 BFGS: 27 18:38:54 -368.232688 11.0883 BFGS: 28 18:38:57 -370.515450 11.3724 BFGS: 29 18:39:00 -372.714063 11.8969 BFGS: 30 18:39:01 -374.821019 14.0841 BFGS: 31 18:39:04 -376.841875 16.0940 BFGS: 32 18:39:05 -378.788958 17.8828 BFGS: 33 18:39:08 -380.676373 19.4320 BFGS: 34 18:39:09 -382.514133 20.7368 BFGS: 35 18:39:12 -384.309353 21.7831 BFGS: 36 18:39:14 -386.063715 22.5839 BFGS: 37 18:39:16 -387.777404 23.1251 BFGS: 38 18:39:18 -389.451322 23.4184 BFGS: 39 18:39:19 -391.091879 23.4725 BFGS: 40 18:39:21 -392.707522 23.3226 BFGS: 41 18:39:23 -394.312170 23.0002 BFGS: 42 18:39:25 -395.913399 22.5591 BFGS: 43 18:39:28 -397.522690 22.0447 BFGS: 44 18:39:29 -399.140099 21.4903 BFGS: 45 18:39:29 -400.774814 20.9293 BFGS: 46 18:39:31 -402.418073 20.3554 BFGS: 47 18:39:32 -404.079615 19.8090 BFGS: 48 18:39:34 -405.741141 19.2298 BFGS: 49 18:39:35 -407.415249 18.6796 BFGS: 50 18:39:36 -409.083398 18.1167 BFGS: 51 18:39:37 -410.753734 17.5610 BFGS: 52 18:39:38 -412.418227 16.9937 BFGS: 53 18:39:39 -414.079644 16.3994 BFGS: 54 18:39:40 -415.738498 15.7549 BFGS: 55 18:39:42 -417.396868 15.0719 BFGS: 56 18:39:43 -419.055038 14.3737 BFGS: 57 18:39:45 -420.712108 14.3051 BFGS: 58 18:39:47 -422.368370 14.5717 BFGS: 59 18:39:49 -424.021921 14.8273 BFGS: 60 18:39:49 -425.674214 15.0840 BFGS: 61 18:39:51 -427.326080 15.3208 BFGS: 62 18:39:52 -428.977211 15.5623 BFGS: 63 18:39:53 -430.630742 15.7727 BFGS: 64 18:39:55 -432.283808 15.9819 BFGS: 65 18:39:55 -433.939593 16.1681 BFGS: 66 18:39:57 -435.597275 16.3386 BFGS: 67 18:39:58 -437.259548 16.4908 BFGS: 68 18:40:00 -438.924737 16.6205 BFGS: 69 18:40:02 -440.595125 16.8055 BFGS: 70 18:40:03 -442.271688 17.1453 BFGS: 71 18:40:04 -443.955329 17.7117 BFGS: 72 18:40:05 -445.646714 18.2639 BFGS: 73 18:40:06 -447.345767 18.7892 BFGS: 74 18:40:08 -449.053129 19.3010 BFGS: 75 18:40:10 -450.770128 19.7721 BFGS: 76 18:40:12 -452.488420 20.2237 BFGS: 77 18:40:14 -454.209842 20.6318 BFGS: 78 18:40:15 -455.931843 21.0113 BFGS: 79 18:40:16 -457.658650 21.3441 BFGS: 80 18:40:18 -459.389456 21.6396 BFGS: 81 18:40:19 -461.122146 21.8756 BFGS: 82 18:40:20 -462.859260 22.0649 BFGS: 83 18:40:20 -464.595930 22.1766 BFGS: 84 18:40:22 -466.332175 22.2236 BFGS: 85 18:40:22 -468.063474 22.3338 BFGS: 86 18:40:23 -469.789697 22.4769 BFGS: 87 18:40:23 -471.506080 22.5535 BFGS: 88 18:40:24 -473.210991 22.5751 BFGS: 89 18:40:25 -474.898656 22.5434 BFGS: 90 18:40:26 -476.567419 22.4565 BFGS: 91 18:40:28 -478.209734 22.3371 BFGS: 92 18:40:29 -479.828812 22.1597 BFGS: 93 18:40:31 -481.412548 21.9809 BFGS: 94 18:40:32 -482.963729 21.7465 BFGS: 95 18:40:34 -484.474548 21.5098 BFGS: 96 18:40:35 -485.947022 21.2427 BFGS: 97 18:40:36 -487.382175 20.9414 BFGS: 98 18:40:37 -488.780382 20.6543 BFGS: 99 18:40:38 -490.148844 20.2824 BFGS: 100 18:40:39 -491.485997 19.9446 BFGS: 101 18:40:41 -492.802872 19.4758 BFGS: 102 18:40:42 -494.095250 19.0762 BFGS: 103 18:40:43 -495.376882 18.4817 BFGS: 104 18:40:45 -496.638454 18.0100 BFGS: 105 18:40:46 -497.895630 17.2925 BFGS: 106 18:40:46 -499.139251 16.7331 BFGS: 107 18:40:48 -500.381112 15.8914 BFGS: 108 18:40:50 -501.617410 15.2764 BFGS: 109 18:40:52 -502.847701 14.2797 BFGS: 110 18:40:54 -504.080286 13.6324 BFGS: 111 18:40:54 -505.306192 12.5681 BFGS: 112 18:40:54 -506.538265 11.8189 BFGS: 113 18:40:54 -507.767276 11.4820 BFGS: 114 18:40:54 -509.002225 11.1240 BFGS: 115 18:40:56 -510.238793 11.0453 BFGS: 116 18:40:57 -511.479318 11.1584 BFGS: 117 18:40:58 -512.727303 11.3190 BFGS: 118 18:41:00 -513.980137 11.4108 BFGS: 119 18:41:03 -515.246823 11.5757 BFGS: 120 18:41:03 -516.524253 11.6372 BFGS: 121 18:41:04 -517.826738 11.7736 BFGS: 122 18:41:06 -519.149969 11.9148 BFGS: 123 18:41:07 -520.509514 12.3591 BFGS: 124 18:41:08 -521.902685 12.9172 BFGS: 125 18:41:09 -523.336835 13.3679 BFGS: 126 18:41:10 -524.813937 13.8811 BFGS: 127 18:41:12 -526.328829 14.3156 BFGS: 128 18:41:13 -527.877153 14.7798 BFGS: 129 18:41:15 -529.439468 15.2406 BFGS: 130 18:41:17 -531.000360 15.7370 BFGS: 131 18:41:19 -532.525838 16.2419 BFGS: 132 18:41:20 -534.003733 16.7544 BFGS: 133 18:41:22 -535.428772 17.2388 BFGS: 134 18:41:23 -536.824753 17.7420 BFGS: 135 18:41:24 -538.241732 18.2963 BFGS: 136 18:41:25 -539.601761 19.0725 BFGS: 137 18:41:27 -540.985694 19.8727 BFGS: 138 18:41:28 -542.606705 21.4460 BFGS: 139 18:41:29 -544.188457 20.7130 BFGS: 140 18:41:30 -545.650557 18.4932 BFGS: 141 18:41:31 -548.954691 20.2042 BFGS: 142 18:41:32 -552.866444 23.2006 BFGS: 143 18:41:33 -560.456028 18.9798 BFGS: 144 18:41:33 -562.267161 37.0741 BFGS: 145 18:41:33 -568.004012 18.8279 BFGS: 146 18:41:34 -571.015523 18.0637 BFGS: 147 18:41:34 -573.795988 17.8319 BFGS: 148 18:41:36 -576.394822 17.5145 BFGS: 149 18:41:37 -579.002254 19.3834 BFGS: 150 18:41:38 -581.442768 22.3856 BFGS: 151 18:41:39 -583.961174 24.8163 BFGS: 152 18:41:40 -586.427383 26.5521 BFGS: 153 18:41:40 -588.837149 27.5796 BFGS: 154 18:41:42 -591.378239 27.9187 BFGS: 155 18:41:43 -593.742485 27.5499 BFGS: 156 18:41:44 -596.295227 26.8211 BFGS: 157 18:41:44 -598.612408 26.0701 BFGS: 158 18:41:45 -601.083736 25.4232 BFGS: 159 18:41:47 -603.363147 24.7600 BFGS: 160 18:41:48 -605.634684 24.1821 BFGS: 161 18:41:50 -607.708486 23.6872 BFGS: 162 18:41:51 -609.718770 23.2202 BFGS: 163 18:41:51 -611.617390 22.8311 BFGS: 164 18:41:52 -613.476996 22.3879 BFGS: 165 18:41:52 -615.267320 21.9863 BFGS: 166 18:41:54 -617.007208 21.5473 BFGS: 167 18:41:54 -618.698722 21.8669 BFGS: 168 18:41:56 -620.344290 22.8102 BFGS: 169 18:41:57 -621.945572 23.8062 BFGS: 170 18:41:58 -623.515136 24.8070 BFGS: 171 18:41:59 -625.081018 25.7814 BFGS: 172 18:42:00 -626.665829 26.7644 BFGS: 173 18:42:01 -628.337925 27.7103 BFGS: 174 18:42:02 -630.327657 28.9466 BFGS: 175 18:42:03 -632.444349 30.2690 BFGS: 176 18:42:04 -634.733567 32.8702 BFGS: 177 18:42:06 -637.087466 34.7980 BFGS: 178 18:42:07 -639.464316 37.8511 BFGS: 179 18:42:08 -641.883304 40.9735 BFGS: 180 18:42:09 -644.266696 44.1059 BFGS: 181 18:42:10 -646.206655 45.4382 BFGS: 182 18:42:10 -648.470615 46.7458 BFGS: 183 18:42:12 -650.687812 47.9386 BFGS: 184 18:42:13 -653.083155 48.8654 BFGS: 185 18:42:13 -655.448991 49.6804 BFGS: 186 18:42:14 -657.894626 50.6585 BFGS: 187 18:42:15 -660.415801 51.3793 BFGS: 188 18:42:16 -662.948548 52.6221 BFGS: 189 18:42:17 -665.527187 53.1323 BFGS: 190 18:42:18 -667.971520 54.2299 BFGS: 191 18:42:20 -670.434716 54.9506 BFGS: 192 18:42:21 -672.761415 55.8324 BFGS: 193 18:42:22 -675.074722 56.5823 BFGS: 194 18:42:23 -677.266039 57.3240 BFGS: 195 18:42:25 -679.434573 57.9594 BFGS: 196 18:42:27 -681.536530 58.4857 BFGS: 197 18:42:27 -683.632375 58.8441 BFGS: 198 18:42:28 -685.729584 59.0056 BFGS: 199 18:42:29 -687.870966 58.9623 BFGS: 200 18:42:30 -690.061092 58.6996 BFGS: 201 18:42:31 -692.305960 58.2772 BFGS: 202 18:42:31 -694.545879 57.6810 BFGS: 203 18:42:32 -696.740159 57.0373 BFGS: 204 18:42:33 -698.841779 56.3125 BFGS: 205 18:42:35 -700.832835 55.6448 BFGS: 206 18:42:36 -702.731426 54.9443 BFGS: 207 18:42:36 -704.549019 54.3135 BFGS: 208 18:42:37 -706.328167 53.6523 BFGS: 209 18:42:39 -708.035136 53.0830 BFGS: 210 18:42:40 -709.697477 52.4796 BFGS: 211 18:42:41 -711.295173 51.9617 BFGS: 212 18:42:42 -712.841894 51.4085 BFGS: 213 18:42:42 -714.319242 50.9323 BFGS: 214 18:42:44 -715.745722 50.3851 BFGS: 215 18:42:44 -717.121447 49.8635 BFGS: 216 18:42:45 -718.483614 49.2679 BFGS: 217 18:42:46 -719.847821 48.5762 BFGS: 218 18:42:47 -721.309820 47.7437 BFGS: 219 18:42:47 -723.102195 46.6977 BFGS: 220 18:42:48 -724.982865 45.5019 BFGS: 221 18:42:50 -726.180159 44.6737 BFGS: 222 18:42:50 -727.380756 43.8015 BFGS: 223 18:42:51 -728.985463 41.9041 BFGS: 224 18:42:52 -730.297733 41.1000 BFGS: 225 18:42:54 -731.535978 40.2920 BFGS: 226 18:42:55 -732.682133 39.8180 BFGS: 227 18:42:57 -733.873078 40.5069 BFGS: 228 18:42:57 -735.149985 41.0972 BFGS: 229 18:42:57 -736.677776 41.4044 BFGS: 230 18:42:59 -738.229819 41.6018 BFGS: 231 18:43:00 -740.061234 42.2465 BFGS: 232 18:43:01 -742.297185 42.0157 BFGS: 233 18:43:02 -744.348724 41.5581 BFGS: 234 18:43:03 -746.687291 41.8143 BFGS: 235 18:43:04 -749.026983 41.1845 BFGS: 236 18:43:05 -751.462675 40.7625 BFGS: 237 18:43:07 -754.012179 39.9164 BFGS: 238 18:43:08 -756.698616 39.3786 BFGS: 239 18:43:10 -759.439600 38.3887 BFGS: 240 18:43:11 -762.189917 37.8654 BFGS: 241 18:43:13 -764.933653 37.0003 BFGS: 242 18:43:13 -767.682655 36.3108 BFGS: 243 18:43:14 -770.409794 35.9630 BFGS: 244 18:43:16 -772.945646 35.1569 BFGS: 245 18:43:18 -775.451661 34.5567 BFGS: 246 18:43:19 -777.941264 33.8040 BFGS: 247 18:43:21 -780.400522 33.0907 BFGS: 248 18:43:24 -782.860696 32.3327 BFGS: 249 18:43:25 -785.310266 31.5581 BFGS: 250 18:43:26 -787.749819 30.7731 BFGS: 251 18:43:28 -790.184420 29.9900 BFGS: 252 18:43:28 -792.620492 30.3305 BFGS: 253 18:43:29 -795.065273 32.0409 BFGS: 254 18:43:30 -797.528256 33.6998 BFGS: 255 18:43:31 -800.017132 35.2971 BFGS: 256 18:43:32 -802.540066 36.8338 BFGS: 257 18:43:33 -805.099201 38.2870 BFGS: 258 18:43:35 -807.695918 39.6313 BFGS: 259 18:43:36 -810.330930 40.8319 BFGS: 260 18:43:37 -813.005781 41.8525 BFGS: 261 18:43:38 -815.717939 42.6622 BFGS: 262 18:43:40 -818.461493 43.2060 BFGS: 263 18:43:40 -821.230968 43.4730 BFGS: 264 18:43:41 -824.021563 43.4625 BFGS: 265 18:43:43 -826.833198 43.2037 BFGS: 266 18:43:43 -829.667543 42.7342 BFGS: 267 18:43:45 -832.524759 42.1080 BFGS: 268 18:43:45 -835.409084 41.3645 BFGS: 269 18:43:46 -838.325980 40.5500 BFGS: 270 18:43:47 -841.282361 39.7121 BFGS: 271 18:43:48 -844.284575 38.8875 BFGS: 272 18:43:48 -847.249950 38.1439 BFGS: 273 18:43:49 -850.145145 37.5185 BFGS: 274 18:43:51 -852.933008 37.0960 BFGS: 275 18:43:54 -855.558067 36.7480 BFGS: 276 18:43:55 -857.959740 36.0028 BFGS: 277 18:43:56 -860.165122 34.9394 BFGS: 278 18:43:56 -862.218691 33.9567 BFGS: 279 18:43:58 -864.153781 32.8557 BFGS: 280 18:43:59 -866.007795 31.9036 BFGS: 281 18:44:01 -867.797372 30.9199 BFGS: 282 18:44:04 -869.542654 30.0435 BFGS: 283 18:44:05 -871.253528 29.1432 BFGS: 284 18:44:06 -872.940219 28.3456 BFGS: 285 18:44:08 -874.607890 27.5073 BFGS: 286 18:44:10 -876.262467 26.7495 BFGS: 287 18:44:11 -877.912262 25.9049 BFGS: 288 18:44:12 -879.557783 25.1388 BFGS: 289 18:44:14 -881.209938 24.6131 BFGS: 290 18:44:15 -882.863576 25.0215 BFGS: 291 18:44:16 -884.536058 24.9695 BFGS: 292 18:44:18 -886.199245 25.3870 BFGS: 293 18:44:19 -887.892412 24.9707 BFGS: 294 18:44:20 -889.552937 25.3510 BFGS: 295 18:44:21 -891.245824 24.7350 BFGS: 296 18:44:21 -892.893906 24.8569 BFGS: 297 18:44:23 -894.575321 24.2853 BFGS: 298 18:44:25 -896.216232 24.1009 BFGS: 299 18:44:26 -897.821630 23.6343 BFGS: 300 18:44:29 -899.311814 23.2519 BFGS: 301 18:44:29 -900.749692 22.8731 BFGS: 302 18:44:31 -902.104130 22.4293 BFGS: 303 18:44:32 -903.401059 22.0659 BFGS: 304 18:44:34 -904.633665 21.6570 BFGS: 305 18:44:35 -905.818704 21.3066 BFGS: 306 18:44:36 -906.953428 20.9349 BFGS: 307 18:44:37 -908.045377 20.6134 BFGS: 308 18:44:38 -909.096487 20.2946 BFGS: 309 18:44:39 -910.110982 20.0088 BFGS: 310 18:44:41 -911.092451 19.7351 BFGS: 311 18:44:42 -912.044051 19.4930 BFGS: 312 18:44:43 -912.970353 19.2613 BFGS: 313 18:44:44 -913.869745 19.0501 BFGS: 314 18:44:45 -914.745428 18.8590 BFGS: 315 18:44:45 -915.595489 18.6707 BFGS: 316 18:44:47 -916.423144 18.5194 BFGS: 317 18:44:48 -917.240974 18.3600 BFGS: 318 18:44:49 -918.039628 18.2193 BFGS: 319 18:44:50 -918.820347 18.0753 BFGS: 320 18:44:51 -919.584095 17.9483 BFGS: 321 18:44:52 -920.333749 17.8240 BFGS: 322 18:44:53 -921.066071 17.7062 BFGS: 323 18:44:55 -921.786510 17.6037 BFGS: 324 18:44:56 -922.503548 17.4985 BFGS: 325 18:44:57 -923.213827 17.3973 BFGS: 326 18:44:58 -923.932773 17.3024 BFGS: 327 18:44:58 -924.660379 17.1986 BFGS: 328 18:45:00 -925.607540 17.1082 BFGS: 329 18:45:01 -926.541914 17.0888 BFGS: 330 18:45:01 -927.472311 17.0686 BFGS: 331 18:45:02 -928.735966 16.9642 BFGS: 332 18:45:03 -929.698885 16.9332 BFGS: 333 18:45:04 -930.403369 16.9592 BFGS: 334 18:45:05 -931.102156 16.9283 BFGS: 335 18:45:06 -931.794992 16.9000 BFGS: 336 18:45:07 -932.458031 16.8757 BFGS: 337 18:45:08 -933.094526 16.8446 BFGS: 338 18:45:09 -933.711578 16.8144 BFGS: 339 18:45:10 -934.317014 16.7823 BFGS: 340 18:45:12 -934.919720 16.7492 BFGS: 341 18:45:13 -935.521786 16.7169 BFGS: 342 18:45:15 -936.133740 16.6781 BFGS: 343 18:45:18 -936.757447 16.6439 BFGS: 344 18:45:20 -937.387488 16.6057 BFGS: 345 18:45:23 -938.030970 16.5657 BFGS: 346 18:45:23 -938.689702 16.5218 BFGS: 347 18:45:23 -939.360054 16.4765 BFGS: 348 18:45:24 -940.033619 16.4294 BFGS: 349 18:45:25 -940.704537 16.3803 BFGS: 350 18:45:26 -941.392539 16.3391 BFGS: 351 18:45:27 -942.115400 16.3371 BFGS: 352 18:45:29 -942.843897 16.3400 BFGS: 353 18:45:30 -943.572121 16.3509 BFGS: 354 18:45:31 -944.309199 16.3655 BFGS: 355 18:45:32 -945.082911 16.3448 BFGS: 356 18:45:33 -945.916189 16.2876 BFGS: 357 18:45:34 -946.816869 16.2001 BFGS: 358 18:45:34 -947.825568 16.0519 BFGS: 359 18:45:35 -948.984589 15.8285 BFGS: 360 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18:57:43 -1957.437092 5.6889 BFGS: 1012 18:57:45 -1957.481451 5.8933 BFGS: 1013 18:57:46 -1957.529498 6.3317 BFGS: 1014 18:57:48 -1957.552781 6.6852 BFGS: 1015 18:57:49 -1957.575429 7.4337 BFGS: 1016 18:57:50 -1957.584976 7.5539 BFGS: 1017 18:57:50 -1957.605946 7.8662 BFGS: 1018 18:57:51 -1957.629811 7.9270 BFGS: 1019 18:57:53 -1957.688326 7.9004 BFGS: 1020 18:57:54 -1957.790011 7.5837 BFGS: 1021 18:57:55 -1957.952569 6.9347 BFGS: 1022 18:57:56 -1958.110405 6.3037 BFGS: 1023 18:57:56 -1958.196118 6.1627 BFGS: 1024 18:57:58 -1958.221840 6.2192 BFGS: 1025 18:57:59 -1958.229615 6.2840 BFGS: 1026 18:58:00 -1958.234237 6.3169 BFGS: 1027 18:58:00 -1958.237149 6.3250 BFGS: 1028 18:58:01 -1958.238984 6.3075 BFGS: 1029 18:58:02 -1958.240082 6.2734 BFGS: 1030 18:58:04 -1958.240734 6.2492 BFGS: 1031 18:58:05 -1958.241082 6.2328 BFGS: 1032 18:58:06 -1958.241316 6.2266 BFGS: 1033 18:58:08 -1958.241494 6.2219 BFGS: 1034 18:58:08 -1958.241986 6.2176 BFGS: 1035 18:58:10 -1958.242894 6.2108 BFGS: 1036 18:58:12 -1958.245136 6.1989 BFGS: 1037 18:58:14 -1958.249068 6.1815 BFGS: 1038 18:58:16 -1958.254045 6.1542 BFGS: 1039 18:58:16 -1958.257609 6.1469 BFGS: 1040 18:58:17 -1958.259125 6.1492 BFGS: 1041 18:58:18 -1958.259826 6.1434 BFGS: 1042 18:58:19 -1958.260243 6.1202 BFGS: 1043 18:58:20 -1958.260422 6.1090 BFGS: 1044 18:58:22 -1958.260944 6.0641 BFGS: 1045 18:58:23 -1958.261425 6.0394 BFGS: 1046 18:58:24 -1958.263346 5.9722 BFGS: 1047 18:58:25 -1958.267458 5.8790 BFGS: 1048 18:58:26 -1958.278025 5.7216 BFGS: 1049 18:58:27 -1958.301418 5.4941 BFGS: 1050 18:58:28 -1958.328149 5.3301 BFGS: 1051 18:58:29 -1958.358263 5.2038 BFGS: 1052 18:58:31 -1958.390395 5.1034 BFGS: 1053 18:58:32 -1958.423084 5.0242 BFGS: 1054 18:58:32 -1958.454632 4.9637 BFGS: 1055 18:58:33 -1958.483868 4.9170 BFGS: 1056 18:58:35 -1958.509283 4.8851 BFGS: 1057 18:58:36 -1958.529860 4.8687 BFGS: 1058 18:58:36 -1958.544537 4.8668 BFGS: 1059 18:58:38 -1958.552561 4.8818 BFGS: 1060 18:58:40 -1958.554421 4.8988 BFGS: 1061 18:58:40 -1958.555233 4.9134 BFGS: 1062 18:58:41 -1958.555630 4.9327 BFGS: 1063 18:58:42 -1958.555765 4.9423 BFGS: 1064 18:58:42 -1958.556004 4.9652 BFGS: 1065 18:58:44 -1958.556156 4.9759 BFGS: 1066 18:58:46 -1958.556627 4.9969 BFGS: 1067 18:58:47 -1958.557525 5.0183 BFGS: 1068 18:58:49 -1958.559976 5.0481 BFGS: 1069 18:58:50 -1958.566068 5.0806 BFGS: 1070 18:58:51 -1958.581921 5.1913 BFGS: 1071 18:58:52 -1958.621931 5.4995 BFGS: 1072 18:58:53 -1958.719635 5.9322 BFGS: 1073 18:58:53 -1958.935379 6.4047 BFGS: 1074 18:58:53 -1959.037474 6.4315 BFGS: 1075 18:58:54 -1959.123156 6.3729 BFGS: 1076 18:58:55 -1959.201759 6.2757 BFGS: 1077 18:58:57 -1959.275636 6.1566 BFGS: 1078 18:58:59 -1959.345759 6.0226 BFGS: 1079 18:59:00 -1959.411839 5.8839 BFGS: 1080 18:59:02 -1959.474283 5.7356 BFGS: 1081 18:59:04 -1959.532886 5.5844 BFGS: 1082 18:59:05 -1959.587676 5.4299 BFGS: 1083 18:59:06 -1959.638670 5.2739 BFGS: 1084 18:59:07 -1959.685868 5.1168 BFGS: 1085 18:59:07 -1959.729308 4.9591 BFGS: 1086 18:59:08 -1959.768910 4.8032 BFGS: 1087 18:59:10 -1959.804844 4.6486 BFGS: 1088 18:59:12 -1959.837212 4.4930 BFGS: 1089 18:59:14 -1959.865905 4.3357 BFGS: 1090 18:59:14 -1959.891049 4.1786 BFGS: 1091 18:59:16 -1959.912723 4.0215 BFGS: 1092 18:59:18 -1959.931040 3.8649 BFGS: 1093 18:59:20 -1959.946152 3.7091 BFGS: 1094 18:59:21 -1959.958188 3.5573 BFGS: 1095 18:59:23 -1959.967539 3.4048 BFGS: 1096 18:59:25 -1959.974407 3.2591 BFGS: 1097 18:59:26 -1959.979301 3.1174 BFGS: 1098 18:59:27 -1959.982294 3.0306 BFGS: 1099 18:59:28 -1959.983532 3.0664 BFGS: 1100 18:59:30 -1959.984065 3.0938 BFGS: 1101 18:59:32 -1959.984296 3.1223 BFGS: 1102 18:59:34 -1959.984400 3.1485 BFGS: 1103 18:59:35 -1959.984444 3.1615 BFGS: 1104 18:59:36 -1959.984470 3.1794 BFGS: 1105 18:59:39 -1959.984474 3.1806 BFGS: 1106 18:59:40 -1959.984476 3.1818 BFGS: 1107 18:59:41 -1959.984476 3.1814 BFGS: 1108 18:59:44 -1959.984476 3.1806 BFGS: 1109 18:59:45 -1959.984476 3.1806 BFGS: 1110 18:59:46 -1959.984476 3.1803 BFGS: 1111 18:59:47 -1959.984476 3.1804 BFGS: 1112 18:59:49 -1959.984476 3.1804 BFGS: 1113 18:59:49 -1959.984476 3.1805 BFGS: 1114 18:59:50 -1959.984476 3.1805 BFGS: 1115 18:59:51 -1959.984476 3.1804 BFGS: 1116 18:59:51 -1959.984476 3.1803 BFGS: 1117 18:59:54 -1959.984477 3.1800 BFGS: 1118 18:59:55 -1959.984477 3.1796 BFGS: 1119 18:59:56 -1959.984479 3.1787 BFGS: 1120 18:59:58 -1959.984482 3.1773 BFGS: 1121 18:59:59 -1959.984492 3.1749 BFGS: 1122 19:00:01 -1959.984518 3.1709 BFGS: 1123 19:00:02 -1959.984585 3.1640 BFGS: 1124 19:00:04 -1959.984761 3.1527 BFGS: 1125 19:00:07 -1959.985220 3.1333 BFGS: 1126 19:00:08 -1959.986428 3.1002 BFGS: 1127 19:00:09 -1959.989569 3.1352 BFGS: 1128 19:00:11 -1959.997367 3.2242 BFGS: 1129 19:00:12 -1960.018416 3.3515 BFGS: 1130 19:00:13 -1960.068796 3.4721 BFGS: 1131 19:00:15 -1960.179666 3.4281 BFGS: 1132 19:00:16 -1960.366300 2.8237 BFGS: 1133 19:00:18 -1960.553081 1.8758 BFGS: 1134 19:00:18 -1960.621777 1.4281 BFGS: 1135 19:00:19 -1960.663908 0.9507 BFGS: 1136 19:00:20 -1960.679082 0.5880 BFGS: 1137 19:00:22 -1960.679180 0.5822 BFGS: 1138 19:00:24 -1960.679238 0.5802 BFGS: 1139 19:00:25 -1960.679260 0.5802 BFGS: 1140 19:00:26 -1960.679281 0.5803 BFGS: 1141 19:00:26 -1960.679291 0.5811 BFGS: 1142 19:00:27 -1960.679325 0.5820 BFGS: 1143 19:00:28 -1960.679390 0.5831 BFGS: 1144 19:00:28 -1960.679574 0.5841 BFGS: 1145 19:00:29 -1960.679963 0.5814 BFGS: 1146 19:00:30 -1960.681268 0.5618 BFGS: 1147 19:00:31 -1960.684032 0.5139 BFGS: 1148 19:00:32 -1960.689561 0.5020 BFGS: 1149 19:00:33 -1960.696616 0.3719 BFGS: 1150 19:00:34 -1960.701197 0.1745 BFGS: 1151 19:00:35 -1960.702289 0.1217 BFGS: 1152 19:00:38 -1960.702375 0.1070 BFGS: 1153 19:00:39 -1960.702377 0.1066 BFGS: 1154 19:00:40 -1960.702378 0.1065 BFGS: 1155 19:00:41 -1960.702378 0.1073 BFGS: 1156 19:00:43 -1960.702378 0.1073 BFGS: 1157 19:00:43 -1960.702379 0.1078 BFGS: 1158 19:00:44 -1960.702380 0.1081 BFGS: 1159 19:00:45 -1960.702382 0.1088 BFGS: 1160 19:00:46 -1960.702388 0.1098 BFGS: 1161 19:00:47 -1960.702404 0.1116 BFGS: 1162 19:00:49 -1960.702445 0.1142 BFGS: 1163 19:00:51 -1960.702541 0.1170 BFGS: 1164 19:00:51 -1960.702740 0.1153 BFGS: 1165 19:00:53 -1960.703044 0.0960 BFGS: 1166 19:00:54 -1960.703299 0.0550 BFGS: 1167 19:00:56 -1960.703388 0.0170 BFGS: 1168 19:00:57 -1960.703398 0.0018 BFGS: 1169 19:00:58 -1960.703398 0.0003 BFGS: 1170 19:00:59 -1960.703398 0.0001 BFGS: 1171 19:01:00 -1960.703398 0.0000 BFGS: 1172 19:01:01 -1960.703398 0.0000 BFGS: 1173 19:01:02 -1960.703398 0.0000 BFGS: 1174 19:01:03 -1960.703398 0.0000 BFGS: 1175 19:01:06 -1960.703398 0.0000 BFGS: 1176 19:01:08 -1960.703398 0.0000 BFGS: 1177 19:01:09 -1960.703398 0.0000 Minimization converged after 1177 steps. Maximum force component: 7.660925992647623e-09 eV/Angstrom Maximum stress component: 5.354575270719924e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[9.86768228e-01 1.21542491e-01 4.83692687e-01] [1.32317722e-02 8.78457509e-01 9.83692687e-01] [4.86768228e-01 3.78457509e-01 4.83692687e-01] [5.13231772e-01 6.21542491e-01 9.83692687e-01] [1.42627119e-01 2.49203381e-01 3.75268673e-02] [8.57372881e-01 7.50796619e-01 5.37526867e-01] [6.42627119e-01 2.50796619e-01 3.75268673e-02] [3.57372881e-01 7.49203381e-01 5.37526867e-01] [8.99146705e-01 9.16789101e-02 3.46916539e-01] [1.00853295e-01 9.08321090e-01 8.46916539e-01] [3.99146705e-01 4.08321090e-01 3.46916539e-01] [6.00853295e-01 5.91678910e-01 8.46916539e-01] [2.60990945e-01 6.07115124e-01 5.51903716e-01] [7.39009055e-01 3.92884876e-01 5.19037160e-02] [7.60990945e-01 8.92884876e-01 5.51903716e-01] [2.39009055e-01 1.07115124e-01 5.19037160e-02] [3.53040897e-01 5.79481328e-01 4.19634517e-01] [6.46959103e-01 4.20518672e-01 9.19634517e-01] [8.53040897e-01 9.20518672e-01 4.19634517e-01] [1.46959103e-01 7.94813278e-02 9.19634517e-01] [6.73896033e-01 3.27887430e-01 9.47996664e-01] [3.26103967e-01 6.72112570e-01 4.47996664e-01] [1.73896033e-01 1.72112570e-01 9.47996664e-01] [8.26103967e-01 8.27887430e-01 4.47996664e-01] [9.94345463e-01 1.29010387e-01 1.08480940e-01] [5.65453719e-03 8.70989613e-01 6.08480940e-01] [4.94345463e-01 3.70989613e-01 1.08480940e-01] [5.05654537e-01 6.29010387e-01 6.08480940e-01] [8.01391953e-02 6.70218150e-04 3.79677215e-01] [9.19860805e-01 9.99329782e-01 8.79677215e-01] [5.80139195e-01 4.99329782e-01 3.79677215e-01] [4.19860805e-01 5.00670218e-01 8.79677215e-01] [7.11571010e-01 1.66331077e-01 8.29013090e-01] [2.88428990e-01 8.33668923e-01 3.29013090e-01] [2.11571010e-01 3.33668923e-01 8.29013090e-01] [7.88428990e-01 6.66331077e-01 3.29013090e-01] [8.77687353e-02 6.99988059e-01 4.61143683e-01] [9.12231265e-01 3.00011941e-01 9.61143683e-01] [5.87768735e-01 8.00011941e-01 4.61143683e-01] [4.12231265e-01 1.99988059e-01 9.61143683e-01] [5.34253275e-01 3.36731364e-01 7.37429581e-01] [4.65746725e-01 6.63268636e-01 2.37429581e-01] [3.42532749e-02 1.63268636e-01 7.37429581e-01] [9.65746725e-01 8.36731364e-01 2.37429581e-01] [6.92847370e-01 5.36991865e-01 7.41907603e-02] [3.07152630e-01 4.63008135e-01 5.74190760e-01] [1.92847370e-01 9.63008135e-01 7.41907603e-02] [8.07152630e-01 3.69918647e-02 5.74190760e-01] [7.75216541e-01 2.75759229e-01 3.88313433e-01] [2.24783459e-01 7.24240771e-01 8.88313433e-01] [2.75216541e-01 2.24240771e-01 3.88313433e-01] [7.24783459e-01 7.75759229e-01 8.88313433e-01] [8.92699694e-01 5.08112870e-01 6.91969175e-01] [1.07300306e-01 4.91887130e-01 1.91969175e-01] [3.92699694e-01 9.91887130e-01 6.91969175e-01] [6.07300306e-01 8.11286959e-03 1.91969175e-01]] cellpar = Cell([3.82434234722133, 6.51176897744349, 3.636919504797258]) forces = [[-1.57939411e-09 1.50754003e-10 1.10567894e-09] [ 1.57939411e-09 -1.50754003e-10 1.10567894e-09] [-1.57939411e-09 -1.50754003e-10 1.10567894e-09] [ 1.57939411e-09 1.50754003e-10 1.10567894e-09] [-1.29563053e-09 -2.71465560e-09 2.23560651e-09] [ 1.29563053e-09 2.71465560e-09 2.23560651e-09] [-1.29563053e-09 2.71465560e-09 2.23560651e-09] [ 1.29563053e-09 -2.71465560e-09 2.23560651e-09] [ 4.20684216e-09 -3.75182083e-09 -7.42245171e-10] [-4.20684216e-09 3.75182083e-09 -7.42245171e-10] [ 4.20684216e-09 3.75182083e-09 -7.42245171e-10] [-4.20684216e-09 -3.75182083e-09 -7.42245171e-10] [-5.71778302e-09 -5.58007416e-09 1.48480320e-09] [ 5.71778302e-09 5.58007416e-09 1.48480320e-09] [-5.71778302e-09 5.58007416e-09 1.48480320e-09] [ 5.71778302e-09 -5.58007416e-09 1.48480320e-09] [-1.00720618e-09 -4.24171643e-10 4.08468898e-11] [ 1.00720618e-09 4.24171643e-10 4.08468898e-11] [-1.00720618e-09 4.24171643e-10 4.08468898e-11] [ 1.00720618e-09 -4.24171643e-10 4.08468898e-11] [-6.55857435e-09 -6.32200811e-09 3.01385663e-09] [ 6.55857435e-09 6.32200811e-09 3.01385663e-09] [-6.55857435e-09 6.32200811e-09 3.01385663e-09] [ 6.55857435e-09 -6.32200811e-09 3.01385663e-09] [ 2.89535018e-09 4.60743584e-09 -4.34053144e-09] [-2.89535018e-09 -4.60743584e-09 -4.34053144e-09] [ 2.89535018e-09 -4.60743584e-09 -4.34053144e-09] [-2.89535018e-09 4.60743584e-09 -4.34053144e-09] [ 2.24892242e-09 2.49107413e-09 5.07457513e-09] [-2.24892242e-09 -2.49107413e-09 5.07457513e-09] [ 2.24892242e-09 -2.49107413e-09 5.07457513e-09] [-2.24892242e-09 2.49107413e-09 5.07457513e-09] [-4.76296657e-09 -2.60595458e-10 6.79874566e-10] [ 4.76296657e-09 2.60595458e-10 6.79874566e-10] [-4.76296657e-09 2.60595458e-10 6.79874566e-10] [ 4.76296657e-09 -2.60595458e-10 6.79874566e-10] [ 2.63368272e-10 -1.22693312e-09 3.98461414e-09] [-2.63368272e-10 1.22693312e-09 3.98461414e-09] [ 2.63368272e-10 1.22693312e-09 3.98461414e-09] [-2.63368272e-10 -1.22693312e-09 3.98461414e-09] [ 7.66092599e-09 -5.20315483e-09 -3.23989979e-09] [-7.66092599e-09 5.20315483e-09 -3.23989979e-09] [ 7.66092599e-09 5.20315483e-09 -3.23989979e-09] [-7.66092599e-09 -5.20315483e-09 -3.23989979e-09] [-1.09620389e-09 2.51185103e-09 6.79542799e-10] [ 1.09620389e-09 -2.51185103e-09 6.79542799e-10] [-1.09620389e-09 -2.51185103e-09 6.79542799e-10] [ 1.09620389e-09 2.51185103e-09 6.79542799e-10] [-2.47984307e-09 2.49748065e-09 -4.01385895e-09] [ 2.47984307e-09 -2.49748065e-09 -4.01385895e-09] [-2.47984307e-09 -2.49748065e-09 -4.01385895e-09] [ 2.47984307e-09 2.49748065e-09 -4.01385895e-09] [-4.54699394e-10 -1.22104876e-09 -5.96285245e-09] [ 4.54699394e-10 1.22104876e-09 -5.96285245e-09] [-4.54699394e-10 1.22104876e-09 -5.96285245e-09] [ 4.54699394e-10 -1.22104876e-09 -5.96285245e-09]] stress = [-3.06300132e-10 -5.35457527e-10 -4.11841119e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -35.012560678233385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0