element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_oP72_56_4e_cde_cd2e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0824', '0.99703058', '1.2400525', '0.013900693', '0.14238145', '0.98868389', '0.860206', '0.055287547', '0.94468342', '0.17927352', '0.89536165', '0.079947238', '0.20087739', '0.90501958', '0.9036304', '0.29304731', '0.041904719', '0.060369034', '0.31986719', '0.97508682', '0.99680853', '0.2481071', '0.11920312', '0.28853587', '0.9533161', '0.78538817', '0.11800799', '0.95063541'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.05528755 0.94468342 0.17927352] [0.89536165 0.07994724 0.20087739] [0.90501958 0.9036304 0.29304731] [0.04190472 0.06036903 0.31986719] [0.25 0.25 0.01390069] [0.25 0.75 0.98868389] [0.97508682 0.99680853 0.2481071 ] [0.25 0.25 0.14238145] [0.25 0.75 0.860206 ] [0.11920312 0.28853587 0.9533161 ] [0.78538817 0.11800799 0.95063541]] spacegroup = 56 cell = [[8.0824, 0, 0], [0, 8.0584, 0], [0, 0, 10.0226]] ========================================= Step Time Energy fmax BFGS: 0 16:22:39 -353.981658 73.9105 BFGS: 1 16:22:41 -399.179016 35.2334 BFGS: 2 16:22:41 -407.110973 25.2996 BFGS: 3 16:22:43 -405.261555 22.7581 BFGS: 4 16:22:44 -411.794578 22.0682 BFGS: 5 16:22:45 -406.982126 16.9377 BFGS: 6 16:22:46 -416.033008 5.1917 BFGS: 7 16:22:47 -412.424002 29.5608 BFGS: 8 16:22:49 -409.744135 38.7658 BFGS: 9 16:22:50 -409.669838 27.8370 BFGS: 10 16:22:52 -403.263015 38.4487 BFGS: 11 16:22:54 -410.540584 29.5745 BFGS: 12 16:22:56 -413.132376 21.9016 BFGS: 13 16:22:57 -416.080514 5.9641 BFGS: 14 16:23:00 -416.879081 3.1960 BFGS: 15 16:23:03 -417.009659 4.7605 BFGS: 16 16:23:05 -417.587042 1.2414 BFGS: 17 16:23:07 -417.820007 1.2699 BFGS: 18 16:23:10 -418.195516 1.9646 BFGS: 19 16:23:13 -418.575180 2.8880 BFGS: 20 16:23:15 -418.933040 4.1491 BFGS: 21 16:23:19 -419.242810 5.0376 BFGS: 22 16:23:25 -419.814064 2.5456 BFGS: 23 16:23:29 -420.240434 2.6089 BFGS: 24 16:23:32 -420.668571 2.6443 BFGS: 25 16:23:35 -421.111814 2.6705 BFGS: 26 16:23:39 -421.565450 2.6785 BFGS: 27 16:23:41 -422.027275 2.6888 BFGS: 28 16:23:43 -422.497406 2.7011 BFGS: 29 16:23:45 -422.976471 2.7155 BFGS: 30 16:23:47 -423.464808 2.7340 BFGS: 31 16:23:48 -423.961583 2.7551 BFGS: 32 16:23:52 -424.467377 2.7789 BFGS: 33 16:23:54 -424.982574 2.8054 BFGS: 34 16:23:57 -425.507644 2.8345 BFGS: 35 16:23:59 -426.043561 2.8662 BFGS: 36 16:24:02 -426.590811 2.9003 BFGS: 37 16:24:04 -427.150984 2.9358 BFGS: 38 16:24:06 -427.724847 2.9719 BFGS: 39 16:24:09 -428.311985 3.0137 BFGS: 40 16:24:12 -428.913658 3.0583 BFGS: 41 16:24:14 -429.531755 3.1060 BFGS: 42 16:24:16 -430.168910 3.1573 BFGS: 43 16:24:18 -430.828862 3.2130 BFGS: 44 16:24:21 -431.517153 3.2742 BFGS: 45 16:24:26 -432.242394 3.3425 BFGS: 46 16:24:29 -433.018267 3.4200 BFGS: 47 16:24:30 -433.865426 3.5093 BFGS: 48 16:24:32 -434.815409 3.6139 BFGS: 49 16:24:34 -435.916364 3.7361 BFGS: 50 16:24:36 -437.227357 3.8817 BFGS: 51 16:24:40 -438.817417 4.0624 BFGS: 52 16:24:41 -440.761816 4.2908 BFGS: 53 16:24:42 -443.136501 4.8012 BFGS: 54 16:24:44 -446.018944 5.5523 BFGS: 55 16:24:46 -449.469960 6.3216 BFGS: 56 16:24:47 -453.475193 6.8194 BFGS: 57 16:24:49 -457.772560 6.4971 BFGS: 58 16:24:50 -461.695502 6.4863 BFGS: 59 16:24:51 -464.162328 6.6725 BFGS: 60 16:24:53 -465.821683 7.8624 BFGS: 61 16:24:54 -467.303023 9.1140 BFGS: 62 16:24:56 -468.728144 9.7963 BFGS: 63 16:24:57 -470.128852 10.2044 BFGS: 64 16:25:00 -471.520339 10.5079 BFGS: 65 16:25:01 -472.917589 10.7839 BFGS: 66 16:25:02 -474.337098 11.0905 BFGS: 67 16:25:05 -475.786629 11.4380 BFGS: 68 16:25:07 -477.261261 11.7994 BFGS: 69 16:25:09 -478.662614 11.9465 BFGS: 70 16:25:10 -479.893711 11.9881 BFGS: 71 16:25:11 -481.068215 11.8075 BFGS: 72 16:25:13 -482.277478 11.6594 BFGS: 73 16:25:15 -483.462427 11.6439 BFGS: 74 16:25:16 -484.661210 11.7212 BFGS: 75 16:25:20 -485.873677 11.7709 BFGS: 76 16:25:21 -486.950689 11.0558 BFGS: 77 16:25:24 -490.469899 11.4006 BFGS: 78 16:25:26 -494.581684 11.0694 BFGS: 79 16:25:27 -496.712970 8.5053 BFGS: 80 16:25:29 -498.122221 3.9725 BFGS: 81 16:25:30 -499.143230 5.0926 BFGS: 82 16:25:31 -500.293140 8.2048 BFGS: 83 16:25:33 -501.421245 10.8966 BFGS: 84 16:25:35 -502.523615 13.3932 BFGS: 85 16:25:36 -503.590308 15.6749 BFGS: 86 16:25:38 -504.635959 17.7896 BFGS: 87 16:25:39 -505.690915 19.7891 BFGS: 88 16:25:43 -506.698416 21.5115 BFGS: 89 16:25:45 -507.597794 23.0099 BFGS: 90 16:25:47 -508.383908 24.3561 BFGS: 91 16:25:49 -509.124748 25.5484 BFGS: 92 16:25:51 -509.990093 26.6153 BFGS: 93 16:25:51 -511.709933 27.6986 BFGS: 94 16:25:53 -517.895702 27.9900 BFGS: 95 16:25:55 -526.635969 27.6346 BFGS: 96 16:25:58 -530.150605 28.7985 BFGS: 97 16:26:00 -534.265656 25.9830 BFGS: 98 16:26:02 -536.254972 25.3927 BFGS: 99 16:26:03 -538.374279 25.0479 BFGS: 100 16:26:04 -540.494721 24.5873 BFGS: 101 16:26:05 -542.907238 24.4146 BFGS: 102 16:26:07 -545.915235 23.8217 BFGS: 103 16:26:10 -549.691334 23.6118 BFGS: 104 16:26:12 -554.682384 22.8642 BFGS: 105 16:26:14 -560.425690 22.3742 BFGS: 106 16:26:15 -567.066240 21.2705 BFGS: 107 16:26:17 -573.018914 20.4259 BFGS: 108 16:26:18 -578.183323 19.2039 BFGS: 109 16:26:21 -582.115764 18.8827 BFGS: 110 16:26:22 -586.261091 18.4050 BFGS: 111 16:26:24 -590.378202 18.6383 BFGS: 112 16:26:25 -595.186111 20.2658 BFGS: 113 16:26:27 -600.172555 22.6196 BFGS: 114 16:26:30 -605.434487 31.0963 BFGS: 115 16:26:31 -610.788525 41.0151 BFGS: 116 16:26:33 -615.601277 50.2307 BFGS: 117 16:26:34 -619.559407 55.3462 BFGS: 118 16:26:36 -623.004455 57.6134 BFGS: 119 16:26:37 -626.126584 58.8053 BFGS: 120 16:26:39 -629.085056 59.2214 BFGS: 121 16:26:41 -632.124649 58.9038 BFGS: 122 16:26:44 -635.449425 57.9770 BFGS: 123 16:26:45 -638.872831 56.7035 BFGS: 124 16:26:50 -642.062113 55.3852 BFGS: 125 16:26:53 -644.994107 53.8310 BFGS: 126 16:26:55 -647.786404 51.9852 BFGS: 127 16:26:59 -650.481712 49.9506 BFGS: 128 16:27:01 -653.087478 48.0242 BFGS: 129 16:27:04 -655.594449 47.1638 BFGS: 130 16:27:06 -658.005051 52.7990 BFGS: 131 16:27:07 -660.460572 58.2221 BFGS: 132 16:27:09 -662.848678 63.0285 BFGS: 133 16:27:10 -666.041025 71.5176 BFGS: 134 16:27:11 -669.434370 78.6591 BFGS: 135 16:27:12 -672.238929 82.2932 BFGS: 136 16:27:13 -675.232749 84.5691 BFGS: 137 16:27:15 -678.818547 85.4147 BFGS: 138 16:27:17 -680.734672 84.0598 BFGS: 139 16:27:18 -683.882138 82.5271 BFGS: 140 16:27:19 -687.021290 79.3225 BFGS: 141 16:27:20 -690.346915 75.1570 BFGS: 142 16:27:22 -694.442528 66.8377 BFGS: 143 16:27:23 -698.185885 61.2400 BFGS: 144 16:27:24 -703.084171 48.8700 BFGS: 145 16:27:26 -707.986927 41.9205 BFGS: 146 16:27:27 -714.052076 33.8491 BFGS: 147 16:27:28 -720.699129 32.7776 BFGS: 148 16:27:30 -727.438232 30.8166 BFGS: 149 16:27:31 -734.760927 28.5017 BFGS: 150 16:27:33 -741.975890 25.7584 BFGS: 151 16:27:34 -749.126109 26.3195 BFGS: 152 16:27:35 -755.997455 27.7946 BFGS: 153 16:27:36 -762.734602 28.6334 BFGS: 154 16:27:38 -769.345855 28.9427 BFGS: 155 16:27:39 -775.799845 28.7458 BFGS: 156 16:27:40 -782.147302 27.8516 BFGS: 157 16:27:41 -788.265692 25.9895 BFGS: 158 16:27:42 -792.308028 25.8193 BFGS: 159 16:27:43 -795.146605 26.5600 BFGS: 160 16:27:44 -797.318029 25.7818 BFGS: 161 16:27:47 -799.168659 25.7904 BFGS: 162 16:27:48 -800.909224 25.3163 BFGS: 163 16:27:50 -802.549473 25.6090 BFGS: 164 16:27:53 -804.182343 25.8121 BFGS: 165 16:27:54 -805.674708 26.0036 BFGS: 166 16:27:56 -807.152888 26.1569 BFGS: 167 16:27:57 -808.551776 26.2548 BFGS: 168 16:27:58 -809.940099 26.3107 BFGS: 169 16:28:01 -811.266192 26.2989 BFGS: 170 16:28:02 -812.583151 26.2418 BFGS: 171 16:28:04 -813.845101 26.1224 BFGS: 172 16:28:06 -815.089454 25.9711 BFGS: 173 16:28:07 -816.278673 25.7888 BFGS: 174 16:28:10 -817.441500 25.6051 BFGS: 175 16:28:11 -818.553543 25.4169 BFGS: 176 16:28:13 -819.642423 25.2406 BFGS: 177 16:28:14 -820.695249 25.0688 BFGS: 178 16:28:17 -821.737301 24.9040 BFGS: 179 16:28:18 -822.761194 24.7456 BFGS: 180 16:28:21 -823.783745 24.5970 BFGS: 181 16:28:24 -824.800045 24.4523 BFGS: 182 16:28:26 -825.822778 24.3129 BFGS: 183 16:28:28 -826.844843 24.1739 BFGS: 184 16:28:31 -827.874511 24.0369 BFGS: 185 16:28:33 -828.907640 23.8993 BFGS: 186 16:28:36 -829.949221 23.7572 BFGS: 187 16:28:37 -830.995839 23.6252 BFGS: 188 16:28:38 -832.051807 23.5009 BFGS: 189 16:28:41 -833.113917 23.3890 BFGS: 190 16:28:43 -834.182669 23.2939 BFGS: 191 16:28:44 -835.255045 23.2168 BFGS: 192 16:28:46 -836.327609 23.1574 BFGS: 193 16:28:47 -837.399043 23.1155 BFGS: 194 16:28:50 -838.464188 23.0903 BFGS: 195 16:28:51 -839.521190 23.0797 BFGS: 196 16:28:53 -840.565931 23.0835 BFGS: 197 16:28:55 -841.598093 23.0970 BFGS: 198 16:28:56 -842.616380 23.1275 BFGS: 199 16:28:59 -843.614275 23.1723 BFGS: 200 16:29:02 -844.590679 23.2356 BFGS: 201 16:29:07 -845.536556 23.3247 BFGS: 202 16:29:08 -846.435387 23.4578 BFGS: 203 16:29:10 -847.315726 23.6429 BFGS: 204 16:29:11 -848.397081 23.7408 BFGS: 205 16:29:12 -849.429686 23.8337 BFGS: 206 16:29:14 -850.462577 23.9287 BFGS: 207 16:29:16 -851.493462 24.0203 BFGS: 208 16:29:20 -852.512991 24.1127 BFGS: 209 16:29:22 -853.523314 24.2020 BFGS: 210 16:29:24 -854.523563 24.2915 BFGS: 211 16:29:26 -855.514389 24.3780 BFGS: 212 16:29:26 -856.495458 24.4648 BFGS: 213 16:29:26 -857.467553 24.5484 BFGS: 214 16:29:28 -858.430692 24.6319 BFGS: 215 16:29:28 -859.385650 24.7119 BFGS: 216 16:29:30 -860.332749 24.7917 BFGS: 217 16:29:33 -861.273613 24.8652 BFGS: 218 16:29:35 -862.205526 24.9406 BFGS: 219 16:29:36 -863.131368 25.0115 BFGS: 220 16:29:38 -864.050810 25.0830 BFGS: 221 16:29:44 -864.963553 25.1497 BFGS: 222 16:29:49 -865.872182 25.2158 BFGS: 223 16:29:52 -866.775553 25.2792 BFGS: 224 16:29:54 -867.676768 25.3400 BFGS: 225 16:29:56 -868.571764 25.3972 BFGS: 226 16:30:00 -869.463176 25.4548 BFGS: 227 16:30:02 -870.350677 25.5073 BFGS: 228 16:30:04 -871.234412 25.5606 BFGS: 229 16:30:05 -872.115070 25.6078 BFGS: 230 16:30:06 -872.992423 25.6569 BFGS: 231 16:30:08 -873.867563 25.6991 BFGS: 232 16:30:10 -874.743522 25.7397 BFGS: 233 16:30:14 -875.613974 25.7787 BFGS: 234 16:30:17 -876.482490 25.8179 BFGS: 235 16:30:20 -877.348153 25.8517 BFGS: 236 16:30:22 -878.211242 25.8869 BFGS: 237 16:30:25 -879.072349 25.9150 BFGS: 238 16:30:27 -879.930729 25.9468 BFGS: 239 16:30:28 -880.787786 25.9683 BFGS: 240 16:30:30 -881.641850 25.9979 BFGS: 241 16:30:33 -882.495388 26.0113 BFGS: 242 16:30:36 -883.345320 26.0403 BFGS: 243 16:30:39 -884.196003 26.0428 BFGS: 244 16:30:40 -885.043317 26.0664 BFGS: 245 16:30:41 -885.890444 26.0638 BFGS: 246 16:30:44 -886.733794 26.0863 BFGS: 247 16:30:45 -887.578187 26.0770 BFGS: 248 16:30:46 -888.417692 26.0956 BFGS: 249 16:30:46 -889.258901 26.0814 BFGS: 250 16:30:47 -890.095249 26.0926 BFGS: 251 16:30:48 -890.932067 26.0749 BFGS: 252 16:30:49 -891.765101 26.0791 BFGS: 253 16:30:50 -892.600564 26.0554 BFGS: 254 16:30:53 -893.428667 26.0544 BFGS: 255 16:30:55 -894.260058 26.0276 BFGS: 256 16:30:56 -895.085315 26.0188 BFGS: 257 16:30:56 -895.913003 25.9874 BFGS: 258 16:30:57 -896.735434 25.9706 BFGS: 259 16:31:00 -897.562349 25.9263 BFGS: 260 16:31:00 -898.380694 25.9106 BFGS: 261 16:31:02 -899.204353 25.8590 BFGS: 262 16:31:03 -900.020189 25.8298 BFGS: 263 16:31:07 -900.838833 25.7762 BFGS: 264 16:31:09 -901.653074 25.7363 BFGS: 265 16:31:11 -902.469884 25.6760 BFGS: 266 16:31:12 -903.283265 25.6256 BFGS: 267 16:31:15 -904.099237 25.5575 BFGS: 268 16:31:15 -904.913233 25.5021 BFGS: 269 16:31:17 -905.729881 25.4211 BFGS: 270 16:31:19 -906.544825 25.3543 BFGS: 271 16:31:21 -907.361882 25.2644 BFGS: 272 16:31:23 -908.176978 25.1892 BFGS: 273 16:31:24 -908.995674 25.0984 BFGS: 274 16:31:25 -909.813929 25.0127 BFGS: 275 16:31:27 -910.634480 24.9070 BFGS: 276 16:31:29 -911.453693 24.8093 BFGS: 277 16:31:31 -912.273952 24.6940 BFGS: 278 16:31:31 -913.091690 24.5881 BFGS: 279 16:31:32 -913.909661 24.4638 BFGS: 280 16:31:34 -914.724483 24.3482 BFGS: 281 16:31:36 -915.539657 24.2143 BFGS: 282 16:31:37 -916.350408 24.0891 BFGS: 283 16:31:39 -917.161741 23.9444 BFGS: 284 16:31:40 -917.966711 23.8100 BFGS: 285 16:31:41 -918.772920 23.6531 BFGS: 286 16:31:43 -919.570040 23.5106 BFGS: 287 16:31:46 -920.370734 23.3378 BFGS: 288 16:31:50 -921.156433 23.1923 BFGS: 289 16:31:52 -921.949649 23.0019 BFGS: 290 16:31:54 -922.722542 22.8512 BFGS: 291 16:31:55 -923.505626 22.6469 BFGS: 292 16:31:56 -924.264947 22.4881 BFGS: 293 16:31:58 -925.034169 22.2766 BFGS: 294 16:31:59 -925.780274 22.1060 BFGS: 295 16:31:59 -926.532809 21.8933 BFGS: 296 16:32:00 -927.265574 21.7108 BFGS: 297 16:32:00 -928.000737 21.4990 BFGS: 298 16:32:02 -928.719754 21.3079 BFGS: 299 16:32:02 -929.438288 21.0979 BFGS: 300 16:32:07 -930.143678 20.9021 BFGS: 301 16:32:09 -930.847050 20.6945 BFGS: 302 16:32:12 -931.539685 20.4975 BFGS: 303 16:32:13 -932.229770 20.2935 BFGS: 304 16:32:14 -932.911120 20.0979 BFGS: 305 16:32:18 -933.590030 19.8985 BFGS: 306 16:32:19 -934.261928 19.7065 BFGS: 307 16:32:20 -934.932108 19.5129 BFGS: 308 16:32:23 -935.597773 19.3290 BFGS: 309 16:32:26 -936.260752 19.1421 BFGS: 310 16:32:27 -936.920751 19.0063 BFGS: 311 16:32:29 -937.578937 18.9860 BFGS: 312 16:32:31 -938.235231 19.0424 BFGS: 313 16:32:33 -938.890534 19.2827 BFGS: 314 16:32:34 -939.544856 19.5295 BFGS: 315 16:32:37 -940.199042 19.7825 BFGS: 316 16:32:38 -940.853074 20.0410 BFGS: 317 16:32:39 -941.507774 20.3060 BFGS: 318 16:32:40 -942.162461 20.5758 BFGS: 319 16:32:43 -942.818484 20.8509 BFGS: 320 16:32:45 -943.475083 21.1306 BFGS: 321 16:32:45 -944.133573 21.4145 BFGS: 322 16:32:47 -944.793042 21.7027 BFGS: 323 16:32:49 -945.454892 21.9941 BFGS: 324 16:32:50 -946.119236 22.2922 BFGS: 325 16:32:50 -946.784358 22.5863 BFGS: 326 16:32:52 -947.453045 22.8910 BFGS: 327 16:32:53 -948.122082 23.1881 BFGS: 328 16:32:54 -948.794872 23.4961 BFGS: 329 16:32:56 -949.468572 23.7971 BFGS: 330 16:32:57 -950.145516 24.1063 BFGS: 331 16:32:58 -950.823927 24.4102 BFGS: 332 16:32:58 -951.504887 24.7189 BFGS: 333 16:32:59 -952.187810 25.0244 BFGS: 334 16:33:00 -952.873488 25.3346 BFGS: 335 16:33:02 -953.559823 25.6396 BFGS: 336 16:33:03 -954.247606 25.9459 BFGS: 337 16:33:06 -954.937499 26.2532 BFGS: 338 16:33:06 -955.627710 26.5526 BFGS: 339 16:33:10 -956.327935 26.8639 BFGS: 340 16:33:12 -957.025575 27.1521 BFGS: 341 16:33:13 -957.752732 27.4953 BFGS: 342 16:33:14 -958.495495 27.8798 BFGS: 343 16:33:15 -959.213278 28.1489 BFGS: 344 16:33:16 -959.974062 28.4694 BFGS: 345 16:33:17 -960.751767 28.8138 BFGS: 346 16:33:17 -961.518737 29.0839 BFGS: 347 16:33:19 -962.310260 29.3610 BFGS: 348 16:33:20 -963.122097 29.6350 BFGS: 349 16:33:23 -963.959883 29.8909 BFGS: 350 16:33:25 -964.825187 30.1380 BFGS: 351 16:33:26 -965.720568 30.3676 BFGS: 352 16:33:27 -966.649580 30.5820 BFGS: 353 16:33:30 -967.615206 30.7743 BFGS: 354 16:33:32 -968.620838 30.9447 BFGS: 355 16:33:32 -969.669687 31.0870 BFGS: 356 16:33:34 -970.765508 31.2006 BFGS: 357 16:33:35 -971.911711 31.2767 BFGS: 358 16:33:37 -973.111425 31.3198 BFGS: 359 16:33:37 -974.367121 31.3193 BFGS: 360 16:33:38 -975.682467 31.2811 BFGS: 361 16:33:40 -977.058499 31.1946 BFGS: 362 16:33:42 -978.498309 31.0655 BFGS: 363 16:33:43 -980.004416 30.8875 BFGS: 364 16:33:44 -981.577363 30.6666 BFGS: 365 16:33:46 -983.218421 30.3998 BFGS: 366 16:33:47 -984.929442 30.0934 BFGS: 367 16:33:48 -986.710366 29.7467 BFGS: 368 16:33:49 -988.562978 29.3667 BFGS: 369 16:33:50 -990.486271 28.9569 BFGS: 370 16:33:52 -992.482656 28.5233 BFGS: 371 16:33:53 -994.551631 28.0658 BFGS: 372 16:33:55 -996.696066 27.5979 BFGS: 373 16:33:58 -998.914126 27.1143 BFGS: 374 16:34:00 -1001.207354 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2046 17:19:20 -3151.942607 16.6451 BFGS: 2047 17:19:21 -3153.180505 15.9923 BFGS: 2048 17:19:23 -3154.351490 15.3290 BFGS: 2049 17:19:26 -3155.460940 14.6675 BFGS: 2050 17:19:29 -3156.515812 13.9918 BFGS: 2051 17:19:32 -3157.514013 13.3039 BFGS: 2052 17:19:32 -3158.454560 12.6052 BFGS: 2053 17:19:35 -3159.339333 11.8661 BFGS: 2054 17:19:37 -3160.166083 11.1345 BFGS: 2055 17:19:40 -3160.924669 10.3045 BFGS: 2056 17:19:41 -3161.631872 9.6056 BFGS: 2057 17:19:44 -3162.256546 8.6311 BFGS: 2058 17:19:46 -3162.827015 7.8517 BFGS: 2059 17:19:47 -3163.310986 6.8178 BFGS: 2060 17:19:50 -3163.721634 5.9095 BFGS: 2061 17:19:51 -3164.039131 4.7210 BFGS: 2062 17:19:52 -3164.271216 3.9187 BFGS: 2063 17:19:53 -3164.398359 3.8804 BFGS: 2064 17:19:54 -3164.446033 3.9853 BFGS: 2065 17:19:56 -3164.516004 4.2584 BFGS: 2066 17:19:58 -3164.594419 4.4490 BFGS: 2067 17:19:59 -3164.649042 4.5955 BFGS: 2068 17:20:01 -3164.665275 4.5276 BFGS: 2069 17:20:04 -3164.673109 4.4045 BFGS: 2070 17:20:05 -3164.677278 4.3197 BFGS: 2071 17:20:08 -3164.679219 4.2499 BFGS: 2072 17:20:10 -3164.680558 4.2006 BFGS: 2073 17:20:13 -3164.681085 4.1971 BFGS: 2074 17:20:15 -3164.681497 4.2016 BFGS: 2075 17:20:18 -3164.681667 4.2135 BFGS: 2076 17:20:20 -3164.681792 4.2263 BFGS: 2077 17:20:24 -3164.681832 4.2302 BFGS: 2078 17:20:28 -3164.681859 4.2346 BFGS: 2079 17:20:28 -3164.681864 4.2350 BFGS: 2080 17:20:31 -3164.681900 4.2368 BFGS: 2081 17:20:32 -3164.681957 4.2387 BFGS: 2082 17:20:35 -3164.682131 4.2430 BFGS: 2083 17:20:38 -3164.682549 4.2497 BFGS: 2084 17:20:40 -3164.683659 4.2615 BFGS: 2085 17:20:41 -3164.686499 4.2796 BFGS: 2086 17:20:43 -3164.693855 4.3071 BFGS: 2087 17:20:45 -3164.712769 4.3419 BFGS: 2088 17:20:46 -3164.760910 4.3790 BFGS: 2089 17:20:49 -3164.879826 4.4021 BFGS: 2090 17:20:51 -3165.167547 4.3788 BFGS: 2091 17:20:52 -3165.737477 5.2428 BFGS: 2092 17:20:54 -3166.822473 5.9917 BFGS: 2093 17:20:57 -3167.642620 6.1462 BFGS: 2094 17:20:59 -3168.028352 6.7243 BFGS: 2095 17:21:01 -3168.292250 7.0534 BFGS: 2096 17:21:02 -3168.461219 7.2674 BFGS: 2097 17:21:04 -3168.543927 7.4016 BFGS: 2098 17:21:05 -3168.555032 7.4002 BFGS: 2099 17:21:07 -3168.556201 7.3901 BFGS: 2100 17:21:09 -3168.558018 7.3283 BFGS: 2101 17:21:10 -3168.559590 7.2754 BFGS: 2102 17:21:12 -3168.561875 7.2389 BFGS: 2103 17:21:13 -3168.567194 7.1987 BFGS: 2104 17:21:15 -3168.580434 7.1771 BFGS: 2105 17:21:16 -3168.614644 7.1699 BFGS: 2106 17:21:17 -3168.706385 7.2608 BFGS: 2107 17:21:20 -3168.957770 7.5973 BFGS: 2108 17:21:22 -3169.485055 9.0408 BFGS: 2109 17:21:25 -3170.221454 11.4440 BFGS: 2110 17:21:27 -3171.131731 13.8440 BFGS: 2111 17:21:28 -3172.164031 16.2070 BFGS: 2112 17:21:29 -3173.315268 18.5414 BFGS: 2113 17:21:30 -3174.604479 20.7609 BFGS: 2114 17:21:32 -3176.080378 22.5451 BFGS: 2115 17:21:33 -3177.928325 23.5138 BFGS: 2116 17:21:35 -3180.204880 23.4210 BFGS: 2117 17:21:36 -3182.927495 22.2529 BFGS: 2118 17:21:38 -3185.942255 20.0959 BFGS: 2119 17:21:39 -3188.945079 17.1797 BFGS: 2120 17:21:41 -3191.854212 13.5912 BFGS: 2121 17:21:42 -3193.930885 10.0197 BFGS: 2122 17:21:44 -3195.698267 5.9694 BFGS: 2123 17:21:45 -3196.459703 3.5221 BFGS: 2124 17:21:48 -3196.665749 3.0729 BFGS: 2125 17:21:49 -3196.697423 3.0720 BFGS: 2126 17:21:50 -3196.716528 2.8209 BFGS: 2127 17:21:52 -3196.722746 2.9783 BFGS: 2128 17:21:53 -3196.725763 2.9702 BFGS: 2129 17:21:54 -3196.728263 3.0688 BFGS: 2130 17:21:55 -3196.729559 3.1452 BFGS: 2131 17:21:58 -3196.730210 3.1998 BFGS: 2132 17:22:00 -3196.730517 3.2326 BFGS: 2133 17:22:02 -3196.730649 3.2525 BFGS: 2134 17:22:03 -3196.730705 3.2635 BFGS: 2135 17:22:04 -3196.730728 3.2689 BFGS: 2136 17:22:05 -3196.730740 3.2744 BFGS: 2137 17:22:06 -3196.730740 3.2748 BFGS: 2138 17:22:09 -3196.730741 3.2750 BFGS: 2139 17:22:10 -3196.730741 3.2752 BFGS: 2140 17:22:11 -3196.730742 3.2760 BFGS: 2141 17:22:12 -3196.730745 3.2773 BFGS: 2142 17:22:13 -3196.730753 3.2797 BFGS: 2143 17:22:14 -3196.730771 3.2839 BFGS: 2144 17:22:16 -3196.730819 3.2910 BFGS: 2145 17:22:20 -3196.730940 3.3029 BFGS: 2146 17:22:21 -3196.731253 3.3226 BFGS: 2147 17:22:23 -3196.732091 3.3547 BFGS: 2148 17:22:26 -3196.734245 3.4105 BFGS: 2149 17:22:27 -3196.738916 3.4735 BFGS: 2150 17:22:29 -3196.754501 3.6022 BFGS: 2151 17:22:30 -3196.791741 3.7583 BFGS: 2152 17:22:31 -3196.885845 3.9120 BFGS: 2153 17:22:34 -3197.091695 3.8446 BFGS: 2154 17:22:36 -3197.453312 3.1125 BFGS: 2155 17:22:38 -3197.844580 1.6419 BFGS: 2156 17:22:40 -3198.016509 0.6497 BFGS: 2157 17:22:41 -3198.041336 0.1677 BFGS: 2158 17:22:43 -3198.042872 0.0658 BFGS: 2159 17:22:44 -3198.042954 0.0235 BFGS: 2160 17:22:46 -3198.042963 0.0069 BFGS: 2161 17:22:48 -3198.042964 0.0018 BFGS: 2162 17:22:50 -3198.042964 0.0005 BFGS: 2163 17:22:51 -3198.042964 0.0001 BFGS: 2164 17:22:52 -3198.042964 0.0000 BFGS: 2165 17:22:53 -3198.042964 0.0000 BFGS: 2166 17:22:54 -3198.042964 0.0000 BFGS: 2167 17:22:56 -3198.042964 0.0000 BFGS: 2168 17:22:57 -3198.042964 0.0000 BFGS: 2169 17:22:59 -3198.042964 0.0000 BFGS: 2170 17:23:01 -3198.042964 0.0000 BFGS: 2171 17:23:02 -3198.042964 0.0000 BFGS: 2172 17:23:04 -3198.042964 0.0000 BFGS: 2173 17:23:05 -3198.042964 0.0000 Minimization converged after 2173 steps. Maximum force component: 1.2337357347819427e-08 eV/Angstrom Maximum stress component: 1.456749615475693e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[0.07595586 0.65737181 0.33002321] [0.42404414 0.84262819 0.33002321] [0.92404414 0.15737181 0.16997679] [0.57595586 0.34262819 0.16997679] [0.92404414 0.34262819 0.66997679] [0.57595586 0.15737181 0.66997679] [0.07595586 0.84262819 0.83002321] [0.42404414 0.65737181 0.83002321] [0.08374134 0.84897797 0.07900182] [0.41625866 0.65102203 0.07900182] [0.91625866 0.34897797 0.42099818] [0.58374134 0.15102203 0.42099818] [0.91625866 0.15102203 0.92099818] [0.58374134 0.34897797 0.92099818] [0.08374134 0.65102203 0.57900182] [0.41625866 0.84897797 0.57900182] [0.93377901 0.64537352 0.22909664] [0.56622099 0.85462648 0.22909664] [0.06622099 0.14537352 0.27090336] [0.43377901 0.35462648 0.27090336] [0.06622099 0.35462648 0.77090336] [0.43377901 0.14537352 0.77090336] [0.93377901 0.85462648 0.72909664] [0.56622099 0.64537352 0.72909664] [0.34892741 0.90671864 0.25136928] [0.15107259 0.59328136 0.25136928] [0.65107259 0.40671864 0.24863072] [0.84892741 0.09328136 0.24863072] [0.65107259 0.09328136 0.74863072] [0.84892741 0.40671864 0.74863072] [0.34892741 0.59328136 0.75136928] [0.15107259 0.90671864 0.75136928] [0.25 0.25 0.91608954] [0.75 0.75 0.58391046] [0.75 0.75 0.08391046] [0.25 0.25 0.41608954] [0.25 0.75 0.20649138] [0.75 0.25 0.29350862] [0.75 0.25 0.79350862] [0.25 0.75 0.70649138] [0.92744913 0.93732154 0.22666902] [0.57255087 0.56267846 0.22666902] [0.07255087 0.43732154 0.27333098] [0.42744913 0.06267846 0.27333098] [0.07255087 0.06267846 0.77333098] [0.42744913 0.43732154 0.77333098] [0.92744913 0.56267846 0.72666902] [0.57255087 0.93732154 0.72666902] [0.25 0.25 0.16528165] [0.75 0.75 0.33471835] [0.75 0.75 0.83471835] [0.25 0.25 0.66528165] [0.25 0.75 0.95468067] [0.75 0.25 0.54531933] [0.75 0.25 0.04531933] [0.25 0.75 0.45468067] [0.93135588 0.42270867 0.92647838] [0.56864412 0.07729133 0.92647838] [0.06864412 0.92270867 0.57352162] [0.43135588 0.57729133 0.57352162] [0.06864412 0.57729133 0.07352162] [0.43135588 0.92270867 0.07352162] [0.93135588 0.07729133 0.42647838] [0.56864412 0.42270867 0.42647838] [0.10524562 0.42134823 0.55158298] [0.39475438 0.07865177 0.55158298] [0.89475438 0.92134823 0.94841702] [0.60524562 0.57865177 0.94841702] [0.89475438 0.57865177 0.44841702] [0.60524562 0.92134823 0.44841702] [0.10524562 0.07865177 0.05158298] [0.39475438 0.42134823 0.05158298]] cellpar = Cell([[2.3221886761362733, -1.369016888130618e-34, 0.0], [-7.511720763862362e-36, 6.239943173753937, 0.0], [0.0, 0.0, 5.180731154427381]]) forces = [[ 4.12048173e-10 -4.71866698e-09 1.90337896e-09] [-4.12048173e-10 4.71866698e-09 1.90337896e-09] [-4.12048173e-10 -4.71866698e-09 -1.90337896e-09] [ 4.12048173e-10 4.71866698e-09 -1.90337896e-09] [-4.12048173e-10 4.71866698e-09 -1.90337896e-09] [ 4.12048173e-10 -4.71866698e-09 -1.90337896e-09] [ 4.12048173e-10 4.71866698e-09 1.90337896e-09] [-4.12048173e-10 -4.71866698e-09 1.90337896e-09] [ 5.08599166e-10 1.31033674e-09 1.06458455e-09] [-5.08599166e-10 -1.31033674e-09 1.06458455e-09] [-5.08599166e-10 1.31033674e-09 -1.06458455e-09] [ 5.08599166e-10 -1.31033674e-09 -1.06458455e-09] [-5.08599166e-10 -1.31033674e-09 -1.06458455e-09] [ 5.08599166e-10 1.31033674e-09 -1.06458455e-09] [ 5.08599166e-10 -1.31033674e-09 1.06458455e-09] [-5.08599166e-10 1.31033674e-09 1.06458455e-09] [-4.71243759e-09 -1.09384823e-09 3.74288070e-09] [ 4.71243759e-09 1.09384823e-09 3.74288070e-09] [ 4.71243759e-09 -1.09384823e-09 -3.74288070e-09] [-4.71243759e-09 1.09384823e-09 -3.74288070e-09] [ 4.71243759e-09 1.09384823e-09 -3.74288070e-09] [-4.71243759e-09 -1.09384823e-09 -3.74288070e-09] [-4.71243759e-09 1.09384823e-09 3.74288070e-09] [ 4.71243759e-09 -1.09384823e-09 3.74288070e-09] [ 8.39904474e-09 -6.67680608e-09 7.44730844e-10] [-8.39904474e-09 6.67680608e-09 7.44730844e-10] [-8.39904474e-09 -6.67680608e-09 -7.44730844e-10] [ 8.39904474e-09 6.67680608e-09 -7.44730844e-10] [-8.39904474e-09 6.67680608e-09 -7.44730844e-10] [ 8.39904474e-09 -6.67680608e-09 -7.44730844e-10] [ 8.39904474e-09 6.67680608e-09 7.44730844e-10] [-8.39904474e-09 -6.67680608e-09 7.44730844e-10] [-1.17240567e-28 6.91176897e-63 -6.55226891e-09] [ 0.00000000e+00 0.00000000e+00 6.55226891e-09] [ 1.17240567e-28 -6.91176897e-63 6.55226891e-09] [ 0.00000000e+00 0.00000000e+00 -6.55226891e-09] [ 4.68962268e-28 -2.76470759e-62 6.13701304e-09] [ 1.40688681e-27 -8.29412276e-62 -6.13701304e-09] [-7.03443403e-28 4.14706138e-62 -6.13701304e-09] [-9.37924537e-28 5.52941518e-62 6.13701304e-09] [-4.33868672e-09 -3.05940952e-09 -3.31779787e-09] [ 4.33868672e-09 3.05940952e-09 -3.31779787e-09] [ 4.33868672e-09 -3.05940952e-09 3.31779787e-09] [-4.33868672e-09 3.05940952e-09 3.31779787e-09] [ 4.33868672e-09 3.05940952e-09 3.31779787e-09] [-4.33868672e-09 -3.05940952e-09 3.31779787e-09] [-4.33868672e-09 3.05940952e-09 -3.31779787e-09] [ 4.33868672e-09 -3.05940952e-09 -3.31779787e-09] [ 4.68962268e-28 -6.30073244e-28 4.18500256e-09] [-5.56892694e-28 -6.30073244e-28 -4.18500256e-09] [-4.68962268e-28 1.26014649e-27 -4.18500256e-09] [ 4.68962268e-28 1.10262818e-27 4.18500256e-09] [ 0.00000000e+00 0.00000000e+00 -1.23373573e-08] [ 0.00000000e+00 0.00000000e+00 1.23373573e-08] [ 2.78446347e-28 -1.64154513e-62 1.23373573e-08] [-1.17240567e-28 6.91176897e-63 -1.23373573e-08] [ 5.67161174e-09 -3.54019169e-09 1.82107169e-09] [-5.67161174e-09 3.54019169e-09 1.82107169e-09] [-5.67161174e-09 -3.54019169e-09 -1.82107169e-09] [ 5.67161174e-09 3.54019169e-09 -1.82107169e-09] [-5.67161174e-09 3.54019169e-09 -1.82107169e-09] [ 5.67161174e-09 -3.54019169e-09 -1.82107169e-09] [ 5.67161174e-09 3.54019169e-09 1.82107169e-09] [-5.67161174e-09 -3.54019169e-09 1.82107169e-09] [ 3.41419514e-09 -4.98461203e-09 5.30879137e-10] [-3.41419514e-09 4.98461203e-09 5.30879137e-10] [-3.41419514e-09 -4.98461203e-09 -5.30879137e-10] [ 3.41419514e-09 4.98461203e-09 -5.30879137e-10] [-3.41419514e-09 4.98461203e-09 -5.30879137e-10] [ 3.41419514e-09 -4.98461203e-09 -5.30879137e-10] [ 3.41419514e-09 4.98461203e-09 5.30879137e-10] [-3.41419514e-09 -4.98461203e-09 5.30879137e-10]] stress = [-1.45674962e-09 -1.04361651e-09 -3.57177677e-10 0.00000000e+00 0.00000000e+00 7.31757321e-45] energy per atom = -44.41726339285074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0