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: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== 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 15:54:58 -153.348813 18.176632 BFGS: 1 15:54:58 -162.924339 10.905136 BFGS: 2 15:54:58 -168.937255 5.927459 BFGS: 3 15:54:58 -173.210202 3.453446 BFGS: 4 15:54:58 -175.076659 2.856855 BFGS: 5 15:54:59 -176.060571 1.542933 BFGS: 6 15:54:59 -176.513519 1.253721 BFGS: 7 15:54:59 -176.918227 1.175185 BFGS: 8 15:55:00 -177.536885 1.628819 BFGS: 9 15:55:00 -177.986600 2.134695 BFGS: 10 15:55:00 -178.485123 2.910304 BFGS: 11 15:55:00 -178.990877 3.480922 BFGS: 12 15:55:00 -179.495311 3.833354 BFGS: 13 15:55:01 -180.113660 4.187106 BFGS: 14 15:55:01 -180.666420 4.328335 BFGS: 15 15:55:01 -181.323681 4.229164 BFGS: 16 15:55:02 -182.224180 3.757038 BFGS: 17 15:55:02 -183.414112 3.246471 BFGS: 18 15:55:03 -184.311566 2.786811 BFGS: 19 15:55:03 -184.905886 1.866133 BFGS: 20 15:55:03 -185.246446 1.321870 BFGS: 21 15:55:04 -185.519039 0.977992 BFGS: 22 15:55:04 -185.635652 0.806839 BFGS: 23 15:55:04 -185.752429 1.282263 BFGS: 24 15:55:05 -185.883078 0.565758 BFGS: 25 15:55:05 -185.970117 0.472226 BFGS: 26 15:55:05 -186.122534 0.792101 BFGS: 27 15:55:06 -186.261792 0.956764 BFGS: 28 15:55:06 -186.429483 1.139999 BFGS: 29 15:55:07 -186.572816 1.366943 BFGS: 30 15:55:07 -186.721993 1.333641 BFGS: 31 15:55:07 -186.924039 0.948300 BFGS: 32 15:55:08 -187.100423 0.810588 BFGS: 33 15:55:09 -187.237238 1.168953 BFGS: 34 15:55:09 -187.354926 1.293005 BFGS: 35 15:55:09 -187.530325 1.167058 BFGS: 36 15:55:10 -187.680803 0.779051 BFGS: 37 15:55:10 -187.807641 0.567991 BFGS: 38 15:55:10 -187.877263 0.370398 BFGS: 39 15:55:11 -187.911586 0.383746 BFGS: 40 15:55:11 -187.937402 0.352493 BFGS: 41 15:55:12 -187.976467 0.321128 BFGS: 42 15:55:12 -188.008345 0.308700 BFGS: 43 15:55:12 -188.060546 0.390989 BFGS: 44 15:55:13 -188.114238 0.513958 BFGS: 45 15:55:13 -188.168464 0.600104 BFGS: 46 15:55:13 -188.226379 0.636551 BFGS: 47 15:55:14 -188.286488 0.623903 BFGS: 48 15:55:14 -188.348219 0.575983 BFGS: 49 15:55:14 -188.409854 0.516323 BFGS: 50 15:55:14 -188.471606 0.546395 BFGS: 51 15:55:15 -188.536139 0.628044 BFGS: 52 15:55:15 -188.600588 0.685397 BFGS: 53 15:55:15 -188.665517 0.469570 BFGS: 54 15:55:16 -188.712296 0.559188 BFGS: 55 15:55:16 -188.764423 0.641394 BFGS: 56 15:55:16 -188.805971 0.661261 BFGS: 57 15:55:17 -188.920750 0.796718 BFGS: 58 15:55:17 -189.057287 0.727437 BFGS: 59 15:55:17 -189.243932 0.689665 BFGS: 60 15:55:18 -189.359799 0.534306 BFGS: 61 15:55:18 -189.430522 0.440470 BFGS: 62 15:55:18 -189.473163 0.340663 BFGS: 63 15:55:19 -189.509704 0.258304 BFGS: 64 15:55:19 -189.547330 0.273051 BFGS: 65 15:55:19 -189.580068 0.320433 BFGS: 66 15:55:20 -189.621680 0.468441 BFGS: 67 15:55:20 -189.663577 0.497150 BFGS: 68 15:55:20 -189.704325 0.452989 BFGS: 69 15:55:21 -189.734280 0.232997 BFGS: 70 15:55:21 -189.746629 0.367281 BFGS: 71 15:55:21 -189.754850 0.406258 BFGS: 72 15:55:21 -189.772948 0.253976 BFGS: 73 15:55:21 -189.803274 0.205482 BFGS: 74 15:55:22 -189.820746 0.504069 BFGS: 75 15:55:22 -189.850171 0.327881 BFGS: 76 15:55:22 -189.875065 0.296584 BFGS: 77 15:55:22 -189.900622 0.269281 BFGS: 78 15:55:22 -189.931673 0.456713 BFGS: 79 15:55:22 -189.952533 0.509233 BFGS: 80 15:55:23 -189.983041 0.365417 BFGS: 81 15:55:23 -190.009774 0.360122 BFGS: 82 15:55:23 -190.032151 0.377907 BFGS: 83 15:55:23 -190.041976 0.323972 BFGS: 84 15:55:24 -190.056553 0.289464 BFGS: 85 15:55:24 -190.067980 0.151411 BFGS: 86 15:55:24 -190.075680 0.114758 BFGS: 87 15:55:25 -190.084051 0.210647 BFGS: 88 15:55:25 -190.094315 0.281811 BFGS: 89 15:55:25 -190.112350 0.390327 BFGS: 90 15:55:26 -190.135607 0.447220 BFGS: 91 15:55:26 -190.161182 0.419735 BFGS: 92 15:55:26 -190.178778 0.302379 BFGS: 93 15:55:26 -190.201588 0.156702 BFGS: 94 15:55:26 -190.213819 0.156990 BFGS: 95 15:55:26 -190.223863 0.138047 BFGS: 96 15:55:26 -190.230751 0.175295 BFGS: 97 15:55:27 -190.235651 0.155679 BFGS: 98 15:55:27 -190.240861 0.139360 BFGS: 99 15:55:27 -190.248558 0.328213 BFGS: 100 15:55:27 -190.258185 0.312240 BFGS: 101 15:55:28 -190.273413 0.295508 BFGS: 102 15:55:28 -190.290170 0.208073 BFGS: 103 15:55:28 -190.296889 0.144280 BFGS: 104 15:55:28 -190.303626 0.110332 BFGS: 105 15:55:29 -190.308022 0.096183 BFGS: 106 15:55:29 -190.312683 0.089219 BFGS: 107 15:55:29 -190.316247 0.061689 BFGS: 108 15:55:30 -190.319296 0.121908 BFGS: 109 15:55:30 -190.323109 0.115270 BFGS: 110 15:55:30 -190.327323 0.094345 BFGS: 111 15:55:31 -190.330527 0.186321 BFGS: 112 15:55:31 -190.333669 0.142021 BFGS: 113 15:55:32 -190.336517 0.102492 BFGS: 114 15:55:32 -190.339241 0.106272 BFGS: 115 15:55:32 -190.341193 0.113905 BFGS: 116 15:55:33 -190.344205 0.135224 BFGS: 117 15:55:33 -190.347479 0.122903 BFGS: 118 15:55:33 -190.350825 0.125767 BFGS: 119 15:55:34 -190.353186 0.094248 BFGS: 120 15:55:34 -190.354663 0.043631 BFGS: 121 15:55:34 -190.355597 0.088684 BFGS: 122 15:55:34 -190.356584 0.074753 BFGS: 123 15:55:35 -190.358361 0.059436 BFGS: 124 15:55:35 -190.360649 0.092494 BFGS: 125 15:55:36 -190.364569 0.115093 BFGS: 126 15:55:36 -190.368924 0.107998 BFGS: 127 15:55:36 -190.373594 0.080966 BFGS: 128 15:55:37 -190.378169 0.064953 BFGS: 129 15:55:37 -190.380485 0.152324 BFGS: 130 15:55:38 -190.380208 0.320689 BFGS: 131 15:55:38 -190.383362 0.040257 BFGS: 132 15:55:38 -190.384217 0.050439 BFGS: 133 15:55:39 -190.385063 0.080988 BFGS: 134 15:55:39 -190.385783 0.057198 BFGS: 135 15:55:39 -190.387227 0.054106 BFGS: 136 15:55:40 -190.390178 0.121510 BFGS: 137 15:55:40 -190.392768 0.137549 BFGS: 138 15:55:40 -190.395699 0.135978 BFGS: 139 15:55:41 -190.398476 0.126934 BFGS: 140 15:55:41 -190.401266 0.122751 BFGS: 141 15:55:41 -190.403605 0.108850 BFGS: 142 15:55:42 -190.405885 0.124530 BFGS: 143 15:55:42 -190.407449 0.075421 BFGS: 144 15:55:42 -190.409189 0.137009 BFGS: 145 15:55:43 -190.410385 0.085973 BFGS: 146 15:55:43 -190.411599 0.104500 BFGS: 147 15:55:44 -190.412949 0.111869 BFGS: 148 15:55:44 -190.414344 0.119694 BFGS: 149 15:55:44 -190.416457 0.129435 BFGS: 150 15:55:45 -190.419069 0.128325 BFGS: 151 15:55:45 -190.421749 0.154640 BFGS: 152 15:55:45 -190.423246 0.101329 BFGS: 153 15:55:46 -190.424365 0.112626 BFGS: 154 15:55:46 -190.424949 0.043215 BFGS: 155 15:55:46 -190.425340 0.062441 BFGS: 156 15:55:47 -190.425656 0.071964 BFGS: 157 15:55:47 -190.426133 0.077438 BFGS: 158 15:55:47 -190.427291 0.071600 BFGS: 159 15:55:48 -190.428926 0.099065 BFGS: 160 15:55:48 -190.430958 0.114738 BFGS: 161 15:55:48 -190.432886 0.081805 BFGS: 162 15:55:49 -190.434252 0.052120 BFGS: 163 15:55:49 -190.434719 0.053216 BFGS: 164 15:55:49 -190.435019 0.054895 BFGS: 165 15:55:50 -190.435284 0.049549 BFGS: 166 15:55:50 -190.435496 0.033772 BFGS: 167 15:55:51 -190.435740 0.051583 BFGS: 168 15:55:51 -190.436187 0.073166 BFGS: 169 15:55:51 -190.437125 0.094316 BFGS: 170 15:55:52 -190.438498 0.103527 BFGS: 171 15:55:52 -190.440037 0.097866 BFGS: 172 15:55:52 -190.441737 0.081418 BFGS: 173 15:55:53 -190.443365 0.053829 BFGS: 174 15:55:53 -190.444534 0.024361 BFGS: 175 15:55:53 -190.444747 0.014324 BFGS: 176 15:55:54 -190.444855 0.020648 BFGS: 177 15:55:54 -190.444993 0.016173 BFGS: 178 15:55:54 -190.445183 0.017819 BFGS: 179 15:55:55 -190.445675 0.042827 BFGS: 180 15:55:55 -190.446561 0.085677 BFGS: 181 15:55:55 -190.447548 0.106423 BFGS: 182 15:55:55 -190.448625 0.112609 BFGS: 183 15:55:56 -190.449763 0.105004 BFGS: 184 15:55:56 -190.450871 0.086602 BFGS: 185 15:55:56 -190.451822 0.056862 BFGS: 186 15:55:57 -190.452429 0.022541 BFGS: 187 15:55:57 -190.452556 0.012994 BFGS: 188 15:55:58 -190.452640 0.015031 BFGS: 189 15:55:58 -190.452850 0.023036 BFGS: 190 15:55:58 -190.453205 0.026336 BFGS: 191 15:55:59 -190.453978 0.051422 BFGS: 192 15:55:59 -190.455231 0.041738 BFGS: 193 15:55:59 -190.456401 0.052359 BFGS: 194 15:56:00 -190.457123 0.031218 BFGS: 195 15:56:00 -190.457750 0.021811 BFGS: 196 15:56:00 -190.458083 0.016147 BFGS: 197 15:56:01 -190.458219 0.015337 BFGS: 198 15:56:01 -190.458303 0.016931 BFGS: 199 15:56:01 -190.458807 0.043537 BFGS: 200 15:56:01 -190.459382 0.077390 BFGS: 201 15:56:02 -190.460103 0.099604 BFGS: 202 15:56:02 -190.460882 0.112311 BFGS: 203 15:56:02 -190.461759 0.115169 BFGS: 204 15:56:03 -190.462599 0.112809 BFGS: 205 15:56:03 -190.463527 0.100836 BFGS: 206 15:56:03 -190.464164 0.078992 BFGS: 207 15:56:04 -190.464739 0.069276 BFGS: 208 15:56:04 -190.464823 0.013188 BFGS: 209 15:56:04 -190.464903 0.027177 BFGS: 210 15:56:05 -190.465051 0.038855 BFGS: 211 15:56:05 -190.465203 0.026437 BFGS: 212 15:56:05 -190.465341 0.025881 BFGS: 213 15:56:06 -190.465482 0.039149 BFGS: 214 15:56:06 -190.465670 0.062580 BFGS: 215 15:56:06 -190.465836 0.068590 BFGS: 216 15:56:07 -190.466092 0.071625 BFGS: 217 15:56:07 -190.466507 0.068865 BFGS: 218 15:56:08 -190.467027 0.062752 BFGS: 219 15:56:08 -190.467635 0.061536 BFGS: 220 15:56:08 -190.468286 0.055773 BFGS: 221 15:56:09 -190.468912 0.048831 BFGS: 222 15:56:09 -190.469430 0.029914 BFGS: 223 15:56:09 -190.469641 0.017852 BFGS: 224 15:56:09 -190.469691 0.014923 BFGS: 225 15:56:10 -190.469781 0.017262 BFGS: 226 15:56:10 -190.469860 0.023893 BFGS: 227 15:56:10 -190.470118 0.036690 BFGS: 228 15:56:11 -190.470651 0.067796 BFGS: 229 15:56:11 -190.471676 0.107533 BFGS: 230 15:56:11 -190.472380 0.114969 BFGS: 231 15:56:12 -190.473031 0.114614 BFGS: 232 15:56:12 -190.473685 0.112027 BFGS: 233 15:56:12 -190.474314 0.107808 BFGS: 234 15:56:13 -190.474945 0.100487 BFGS: 235 15:56:13 -190.475543 0.096827 BFGS: 236 15:56:13 -190.476095 0.090210 BFGS: 237 15:56:13 -190.476609 0.085478 BFGS: 238 15:56:14 -190.477079 0.078280 BFGS: 239 15:56:14 -190.477508 0.073585 BFGS: 240 15:56:14 -190.477893 0.065243 BFGS: 241 15:56:15 -190.478237 0.062300 BFGS: 242 15:56:15 -190.478532 0.049813 BFGS: 243 15:56:15 -190.478793 0.056029 BFGS: 244 15:56:16 -190.478993 0.030861 BFGS: 245 15:56:16 -190.479171 0.048433 BFGS: 246 15:56:16 -190.479301 0.028599 BFGS: 247 15:56:17 -190.479429 0.023126 BFGS: 248 15:56:17 -190.479553 0.018439 BFGS: 249 15:56:18 -190.479768 0.020307 BFGS: 250 15:56:18 -190.479931 0.038979 BFGS: 251 15:56:18 -190.480084 0.029523 BFGS: 252 15:56:18 -190.480132 0.036291 BFGS: 253 15:56:19 -190.480251 0.050682 BFGS: 254 15:56:19 -190.480415 0.051871 BFGS: 255 15:56:19 -190.480723 0.070833 BFGS: 256 15:56:20 -190.481055 0.082780 BFGS: 257 15:56:20 -190.481369 0.081792 BFGS: 258 15:56:20 -190.481721 0.075377 BFGS: 259 15:56:21 -190.482096 0.066634 BFGS: 260 15:56:21 -190.482473 0.056302 BFGS: 261 15:56:21 -190.482827 0.044957 BFGS: 262 15:56:22 -190.483131 0.032668 BFGS: 263 15:56:22 -190.483356 0.019399 BFGS: 264 15:56:23 -190.483477 0.014140 BFGS: 265 15:56:23 -190.483526 0.013761 BFGS: 266 15:56:23 -190.483574 0.012815 BFGS: 267 15:56:24 -190.483748 0.019719 BFGS: 268 15:56:24 -190.483972 0.032746 BFGS: 269 15:56:24 -190.484528 0.046456 BFGS: 270 15:56:25 -190.485362 0.057235 BFGS: 271 15:56:25 -190.486124 0.062977 BFGS: 272 15:56:25 -190.486848 0.068566 BFGS: 273 15:56:26 -190.487523 0.065152 BFGS: 274 15:56:26 -190.488134 0.061086 BFGS: 275 15:56:26 -190.488668 0.053028 BFGS: 276 15:56:27 -190.489109 0.044560 BFGS: 277 15:56:27 -190.489441 0.033936 BFGS: 278 15:56:28 -190.489685 0.020558 BFGS: 279 15:56:28 -190.489820 0.015321 BFGS: 280 15:56:28 -190.489876 0.010691 BFGS: 281 15:56:29 -190.489931 0.014820 BFGS: 282 15:56:29 -190.490108 0.033280 BFGS: 283 15:56:29 -190.490432 0.057285 BFGS: 284 15:56:30 -190.490890 0.096644 BFGS: 285 15:56:30 -190.492056 0.108019 BFGS: 286 15:56:30 -190.493116 0.129275 BFGS: 287 15:56:31 -190.494092 0.125127 BFGS: 288 15:56:31 -190.494954 0.116434 BFGS: 289 15:56:32 -190.495733 0.102318 BFGS: 290 15:56:32 -190.496379 0.084670 BFGS: 291 15:56:32 -190.496963 0.065398 BFGS: 292 15:56:32 -190.497387 0.047777 BFGS: 293 15:56:33 -190.497722 0.037416 BFGS: 294 15:56:33 -190.498006 0.026880 BFGS: 295 15:56:33 -190.498216 0.019546 BFGS: 296 15:56:34 -190.498373 0.008890 BFGS: 297 15:56:34 -190.498482 0.007288 BFGS: 298 15:56:34 -190.498545 0.009002 BFGS: 299 15:56:35 -190.498580 0.008042 BFGS: 300 15:56:35 -190.498590 0.010342 BFGS: 301 15:56:35 -190.498617 0.013366 BFGS: 302 15:56:36 -190.498691 0.018883 BFGS: 303 15:56:36 -190.498789 0.020692 BFGS: 304 15:56:36 -190.498904 0.032871 BFGS: 305 15:56:37 -190.499077 0.042105 BFGS: 306 15:56:37 -190.499320 0.053468 BFGS: 307 15:56:37 -190.499592 0.045640 BFGS: 308 15:56:38 -190.499802 0.039796 BFGS: 309 15:56:38 -190.499926 0.026779 BFGS: 310 15:56:38 -190.499984 0.011940 BFGS: 311 15:56:38 -190.499997 0.011520 BFGS: 312 15:56:39 -190.500007 0.009823 BFGS: 313 15:56:39 -190.500010 0.007374 BFGS: 314 15:56:40 -190.500022 0.004472 BFGS: 315 15:56:40 -190.500038 0.005289 BFGS: 316 15:56:40 -190.500063 0.008840 BFGS: 317 15:56:41 -190.500109 0.014678 BFGS: 318 15:56:41 -190.500198 0.024662 BFGS: 319 15:56:41 -190.500372 0.040910 BFGS: 320 15:56:42 -190.500682 0.056840 BFGS: 321 15:56:42 -190.501049 0.061400 BFGS: 322 15:56:42 -190.501426 0.055003 BFGS: 323 15:56:42 -190.501745 0.032034 BFGS: 324 15:56:43 -190.501821 0.024911 BFGS: 325 15:56:43 -190.501855 0.007998 BFGS: 326 15:56:43 -190.501887 0.025663 BFGS: 327 15:56:43 -190.501906 0.007980 BFGS: 328 15:56:43 -190.501910 0.003934 BFGS: 329 15:56:43 -190.501911 0.003349 BFGS: 330 15:56:44 -190.501911 0.003327 BFGS: 331 15:56:44 -190.501910 0.003339 BFGS: 332 15:56:44 -190.501910 0.003257 BFGS: 333 15:56:45 -190.501914 0.003618 BFGS: 334 15:56:45 -190.501922 0.006955 BFGS: 335 15:56:45 -190.501938 0.010752 BFGS: 336 15:56:46 -190.501965 0.016361 BFGS: 337 15:56:46 -190.501999 0.019400 BFGS: 338 15:56:46 -190.502028 0.019345 BFGS: 339 15:56:47 -190.502042 0.009994 BFGS: 340 15:56:47 -190.502043 0.002884 BFGS: 341 15:56:47 -190.502043 0.002942 BFGS: 342 15:56:48 -190.502043 0.003005 BFGS: 343 15:56:48 -190.502044 0.003043 BFGS: 344 15:56:48 -190.502046 0.003877 BFGS: 345 15:56:49 -190.502051 0.005672 BFGS: 346 15:56:49 -190.502064 0.008139 BFGS: 347 15:56:49 -190.502096 0.011582 BFGS: 348 15:56:50 -190.502174 0.015832 BFGS: 349 15:56:50 -190.502276 0.018932 BFGS: 350 15:56:50 -190.502401 0.019858 BFGS: 351 15:56:51 -190.502544 0.019146 BFGS: 352 15:56:51 -190.502678 0.017543 BFGS: 353 15:56:51 -190.502792 0.015766 BFGS: 354 15:56:52 -190.502885 0.013293 BFGS: 355 15:56:52 -190.502955 0.010209 BFGS: 356 15:56:52 -190.503000 0.006499 BFGS: 357 15:56:53 -190.503018 0.002663 BFGS: 358 15:56:53 -190.503019 0.001642 BFGS: 359 15:56:53 -190.503019 0.001585 BFGS: 360 15:56:54 -190.503021 0.002945 BFGS: 361 15:56:54 -190.503022 0.001655 BFGS: 362 15:56:54 -190.503024 0.001603 BFGS: 363 15:56:55 -190.503031 0.003375 BFGS: 364 15:56:55 -190.503042 0.006531 BFGS: 365 15:56:56 -190.503064 0.009611 BFGS: 366 15:56:56 -190.503097 0.010121 BFGS: 367 15:56:56 -190.503134 0.013607 BFGS: 368 15:56:57 -190.503160 0.013951 BFGS: 369 15:56:57 -190.503181 0.008198 BFGS: 370 15:56:57 -190.503187 0.003012 BFGS: 371 15:56:58 -190.503190 0.001855 BFGS: 372 15:56:58 -190.503190 0.000994 BFGS: 373 15:56:58 -190.503191 0.001012 BFGS: 374 15:56:58 -190.503191 0.001442 BFGS: 375 15:56:59 -190.503193 0.002621 BFGS: 376 15:56:59 -190.503196 0.004431 BFGS: 377 15:56:59 -190.503204 0.006869 BFGS: 378 15:57:00 -190.503219 0.009739 BFGS: 379 15:57:00 -190.503245 0.011362 BFGS: 380 15:57:00 -190.503274 0.009958 BFGS: 381 15:57:01 -190.503289 0.005372 BFGS: 382 15:57:01 -190.503294 0.001084 BFGS: 383 15:57:01 -190.503296 0.000342 BFGS: 384 15:57:02 -190.503296 0.000055 BFGS: 385 15:57:02 -190.503296 0.000053 BFGS: 386 15:57:02 -190.503296 0.000007 BFGS: 387 15:57:03 -190.503296 0.000005 BFGS: 388 15:57:03 -190.503296 0.000002 BFGS: 389 15:57:03 -190.503296 0.000001 BFGS: 390 15:57:04 -190.503296 0.000000 BFGS: 391 15:57:04 -190.503296 0.000000 BFGS: 392 15:57:04 -190.503296 0.000000 BFGS: 393 15:57:05 -190.503296 0.000000 Minimization converged after 393 steps. Maximum force component: 3.3826318692543333e-09 eV/Angstrom Maximum stress component: 3.365854604084793e-11 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 = [[0.77445865 0.55096634 0.31870955] [0.72554135 0.44903366 0.81870955] [0.22554135 0.05096634 0.18129045] [0.27445865 0.94903366 0.68129045] [0.96841626 0.40989225 0.34272183] [0.53158374 0.59010775 0.84272183] [0.03158374 0.90989225 0.15727817] [0.46841626 0.09010775 0.65727817] [0.64333606 0.82337243 0.57934298] [0.85666394 0.17662757 0.07934298] [0.35666394 0.32337243 0.92065702] [0.14333606 0.67662757 0.42065702] [0.89841698 0.74477164 0.63758854] [0.60158302 0.25522836 0.13758854] [0.10158302 0.24477164 0.86241146] [0.39841698 0.75522836 0.36241146] [0.53633215 0.55177794 0.53613445] [0.96366785 0.44822206 0.03613445] [0.46366785 0.05177794 0.96386555] [0.03633215 0.94822206 0.46386555] [0.63995796 0.34094995 0.59315345] [0.86004204 0.65905005 0.09315345] [0.36004204 0.84094995 0.90684655] [0.13995796 0.15905005 0.40684655] [0.47494222 0.42307735 0.47028376] [0.02505778 0.57692265 0.97028376] [0.52505778 0.92307735 0.02971624] [0.97494222 0.07692265 0.52971624] [0.83252754 0.30627861 0.71319526] [0.66747246 0.69372139 0.21319526] [0.16747246 0.80627861 0.78680474] [0.33252754 0.19372139 0.28680474] [0.10745893 0.360671 0.7308176 ] [0.39254107 0.639329 0.2308176 ] [0.89254107 0.860671 0.7691824 ] [0.60745893 0.139329 0.2691824 ] [0.73651135 0.20127277 0.7630129 ] [0.76348865 0.79872723 0.2630129 ] [0.26348865 0.70127277 0.7369871 ] [0.23651135 0.29872723 0.2369871 ] [0.79958973 0.26834659 0.61486359] [0.70041027 0.73165341 0.11486359] [0.20041027 0.76834659 0.88513641] [0.29958973 0.23165341 0.38513641] [0.85206496 0.49287246 0.3688299 ] [0.64793504 0.50712754 0.8688299 ] [0.14793504 0.99287246 0.1311701 ] [0.35206496 0.00712754 0.6311701 ] [0.43458104 0.45402269 0.53160643] [0.06541896 0.54597731 0.03160643] [0.56541896 0.95402269 0.96839357] [0.93458104 0.04597731 0.46839357] [0.80116479 0.74342091 0.57876218] [0.69883521 0.25657909 0.07876218] [0.19883521 0.24342091 0.92123782] [0.30116479 0.75657909 0.42123782]] cellpar = Cell([4.373099162268764, 9.490641413341427, 15.870417475638853]) forces = [[ 7.67373344e-10 -1.14169062e-09 4.61756941e-10] [-7.67373344e-10 1.14169062e-09 4.61756941e-10] [-7.67373344e-10 -1.14169062e-09 -4.61756941e-10] [ 7.67373344e-10 1.14169062e-09 -4.61756941e-10] [-1.47401077e-09 1.95167034e-09 1.68631721e-10] [ 1.47401077e-09 -1.95167034e-09 1.68631721e-10] [ 1.47401077e-09 1.95167034e-09 -1.68631721e-10] [-1.47401077e-09 -1.95167034e-09 -1.68631721e-10] [-3.38263187e-09 2.32972027e-09 -2.47174518e-09] [ 3.38263187e-09 -2.32972027e-09 -2.47174518e-09] [ 3.38263187e-09 2.32972027e-09 2.47174518e-09] [-3.38263187e-09 -2.32972027e-09 2.47174518e-09] [ 2.20371458e-09 -2.38116361e-09 1.04617512e-09] [-2.20371458e-09 2.38116361e-09 1.04617512e-09] [-2.20371458e-09 -2.38116361e-09 -1.04617512e-09] [ 2.20371458e-09 2.38116361e-09 -1.04617512e-09] [ 3.45287264e-10 2.24888692e-10 7.02082303e-10] [-3.45287264e-10 -2.24888692e-10 7.02082303e-10] [-3.45287264e-10 2.24888692e-10 -7.02082303e-10] [ 3.45287264e-10 -2.24888692e-10 -7.02082303e-10] [-4.25983530e-10 6.15495300e-10 -8.89167268e-10] [ 4.25983530e-10 -6.15495300e-10 -8.89167268e-10] [ 4.25983530e-10 6.15495300e-10 8.89167268e-10] [-4.25983530e-10 -6.15495300e-10 8.89167268e-10] [-3.05308794e-10 7.54997248e-10 6.73616608e-10] [ 3.05308794e-10 -7.54997248e-10 6.73616608e-10] [ 3.05308794e-10 7.54997248e-10 -6.73616608e-10] [-3.05308794e-10 -7.54997248e-10 -6.73616608e-10] [-1.40639418e-09 -3.90553523e-10 -8.54117066e-10] [ 1.40639418e-09 3.90553523e-10 -8.54117066e-10] [ 1.40639418e-09 -3.90553523e-10 8.54117066e-10] [-1.40639418e-09 3.90553523e-10 8.54117066e-10] [ 1.40570175e-09 -1.24724096e-10 1.11122421e-09] [-1.40570175e-09 1.24724096e-10 1.11122421e-09] [-1.40570175e-09 -1.24724096e-10 -1.11122421e-09] [ 1.40570175e-09 1.24724096e-10 -1.11122421e-09] [ 5.75387015e-10 2.90308064e-10 5.23161525e-10] [-5.75387015e-10 -2.90308064e-10 5.23161525e-10] [-5.75387015e-10 2.90308064e-10 -5.23161525e-10] [ 5.75387015e-10 -2.90308064e-10 -5.23161525e-10] [-2.82215838e-11 4.46776331e-10 -7.26155159e-10] [ 2.82215838e-11 -4.46776331e-10 -7.26155159e-10] [ 2.82215838e-11 4.46776331e-10 7.26155159e-10] [-2.82215838e-11 -4.46776331e-10 7.26155159e-10] [ 8.13117957e-10 -4.27613943e-10 -1.29275637e-10] [-8.13117957e-10 4.27613943e-10 -1.29275637e-10] [-8.13117957e-10 -4.27613943e-10 1.29275637e-10] [ 8.13117957e-10 4.27613943e-10 1.29275637e-10] [ 9.18554591e-11 -1.26736684e-09 -1.51959830e-09] [-9.18554591e-11 1.26736684e-09 -1.51959830e-09] [-9.18554591e-11 -1.26736684e-09 1.51959830e-09] [ 9.18554591e-11 1.26736684e-09 1.51959830e-09] [ 6.41033838e-10 -2.74944235e-10 6.97804771e-10] [-6.41033838e-10 2.74944235e-10 6.97804771e-10] [-6.41033838e-10 -2.74944235e-10 -6.97804771e-10] [ 6.41033838e-10 2.74944235e-10 -6.97804771e-10]] stress = [-3.36585460e-11 9.92412695e-12 -2.53490344e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.3584873649114853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0