element(s): ['H', 'O'] AFLOW prototype label: A2B_aP36_1_24a_12a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2683', '0.48035267', '0.9918121', '90.0073', '90.0016', '89.9963', '0.053779792', '0.14236908', '0.087941897', '0.55435801', '0.10930152', '0.91228797', '0.59879635', '0.39200954', '0.04271239', '0.92512891', '0.26465335', '0.84309819', '0.78005029', '0.19543291', '0.72543246', '0.21981212', '0.55381958', '0.22573931', '0.074946076', '0.48396064', '0.34361897', '0.44565947', '0.64165224', '0.4116287', '0.40099259', '0.35918711', '0.54204555', '0.85012776', '0.73262617', '0.08108566', '0.72781052', '0.81542126', '0.2205671', '0.22848146', '0.43523769', '0.77976089', '0.90131231', '0.88914274', '0.4582326', '0.35085497', '0.51854994', '0.91909136', '0.098439389', '0.85936728', '0.95778114', '0.72031585', '0.69594988', '0.7735814', '0.57508909', '0.76619829', '0.65629544', '0.64892026', '0.23213451', '0.41898149', '0.77176492', '0.31485221', '0.28008761', '0.42493568', '0.98513942', '0.15658083', '0.27963161', '0.054112211', '0.27391705', '0.14960492', '0.016850772', '0.58116413', '0.27243202', '0.93475836', '0.72020306', '0.94601905', '0.60603637', '0.58830306', '0.50842284', '0.25036264', '0.001444375', '0.86070926', '0.37280138', '0.75451575', '0.13944476', '0.37627521', '0.25476269', '0.49143721', '0.50072833', '0.500814', '0.75575535', '0.63502666', '0.13993499', '0.25640824', '0.61583091', '0.86022023', '0.9917667', '0.74746044', '0.49920156', '0.24426397', '0.11480498', '0.63966207', '0.36022692', '0.87665422', '0.24485441', '0.74369314', '0.13451893', '0.36045335', '0.63992681', '0.8737381', '0.74480851', '0.0079813658', '0.0012351561', '0.99878983'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom 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'] representative atom coordinates = [[0.0879419 0.94622021 0.85763092] [0.91228797 0.44564199 0.89069848] [0.04271239 0.40120365 0.60799046] [0.84309819 0.07487109 0.73534665] [0.72543246 0.21994971 0.80456709] [0.22573931 0.78018788 0.44618042] [0.34361897 0.92505392 0.51603936] [0.4116287 0.55434053 0.35834776] [0.54204555 0.59900741 0.64081289] [0.08108566 0.14987224 0.26737383] [0.2205671 0.27218948 0.18457874] [0.77976089 0.77151854 0.56476231] [0.4582326 0.09868769 0.11085726] [0.91909136 0.64914503 0.48145006] [0.95778114 0.90156061 0.14063272] [0.7735814 0.27968415 0.30405012] [0.65629544 0.42491091 0.23380171] [0.41898149 0.35107974 0.76786549] [0.28008761 0.22823508 0.68514779] [0.15658083 0.57506432 0.01486058] [0.27391705 0.72036839 0.94588779] [0.58116413 0.85039508 0.98314923] [0.72020306 0.72756798 0.06524164] [0.58830306 0.05398095 0.39396363] [0.00144437 0.49157716 0.74963736] [0.75451575 0.13929074 0.62719862] [0.25476269 0.86055524 0.62372479] [0.500814 0.50856279 0.49927167] [0.13993499 0.24424465 0.36497334] [0.86022023 0.74359176 0.38416909] [0.49920156 0.0082333 0.25253956] [0.63966207 0.75573603 0.88519502] [0.24485441 0.63977308 0.12334578] [0.36045335 0.25630686 0.86548107] [0.74480851 0.36007319 0.1262619 ] [0.99878983 0.99201863 0.99876484]] spacegroup = 1 cell = [[8.2006, 0, 0], [0.0002308944936374, 8.2682999967761, 0], [0.00050603046451165, 0.00025646706392097, 3.9716999594831]] ========================================= Step Time Energy fmax BFGS: 0 16:28:15 -135.235698 0.649998 BFGS: 1 16:28:15 -135.300937 0.290255 BFGS: 2 16:28:15 -135.338557 0.205100 BFGS: 3 16:28:16 -135.346097 0.126134 BFGS: 4 16:28:17 -135.351873 0.114425 BFGS: 5 16:28:17 -135.358670 0.147288 BFGS: 6 16:28:17 -135.368712 0.176701 BFGS: 7 16:28:18 -135.376910 0.143864 BFGS: 8 16:28:18 -135.382019 0.087873 BFGS: 9 16:28:18 -135.385635 0.103643 BFGS: 10 16:28:19 -135.392068 0.144965 BFGS: 11 16:28:19 -135.403827 0.227153 BFGS: 12 16:28:19 -135.418294 0.252907 BFGS: 13 16:28:20 -135.429777 0.177187 BFGS: 14 16:28:20 -135.436516 0.130692 BFGS: 15 16:28:20 -135.442319 0.140165 BFGS: 16 16:28:21 -135.447054 0.158725 BFGS: 17 16:28:21 -135.454226 0.139748 BFGS: 18 16:28:21 -135.460187 0.118475 BFGS: 19 16:28:22 -135.465070 0.086145 BFGS: 20 16:28:22 -135.469163 0.104217 BFGS: 21 16:28:23 -135.473821 0.116912 BFGS: 22 16:28:23 -135.479162 0.113680 BFGS: 23 16:28:23 -135.485375 0.139904 BFGS: 24 16:28:24 -135.492494 0.129891 BFGS: 25 16:28:24 -135.499574 0.131774 BFGS: 26 16:28:24 -135.504727 0.124493 BFGS: 27 16:28:24 -135.508081 0.106511 BFGS: 28 16:28:25 -135.511589 0.094303 BFGS: 29 16:28:25 -135.516068 0.104694 BFGS: 30 16:28:25 -135.519960 0.078743 BFGS: 31 16:28:25 -135.521986 0.062015 BFGS: 32 16:28:26 -135.523141 0.058759 BFGS: 33 16:28:26 -135.524759 0.078655 BFGS: 34 16:28:26 -135.527830 0.110068 BFGS: 35 16:28:26 -135.533058 0.138047 BFGS: 36 16:28:27 -135.537935 0.155321 BFGS: 37 16:28:27 -135.542470 0.149208 BFGS: 38 16:28:27 -135.546346 0.130633 BFGS: 39 16:28:28 -135.549434 0.104214 BFGS: 40 16:28:28 -135.551820 0.067400 BFGS: 41 16:28:28 -135.553090 0.051966 BFGS: 42 16:28:29 -135.554138 0.036910 BFGS: 43 16:28:29 -135.554606 0.038229 BFGS: 44 16:28:29 -135.555274 0.055245 BFGS: 45 16:28:29 -135.556364 0.070245 BFGS: 46 16:28:30 -135.557996 0.074411 BFGS: 47 16:28:30 -135.559612 0.067126 BFGS: 48 16:28:30 -135.560690 0.057310 BFGS: 49 16:28:31 -135.561363 0.052101 BFGS: 50 16:28:31 -135.562123 0.047332 BFGS: 51 16:28:31 -135.562964 0.046185 BFGS: 52 16:28:32 -135.563515 0.032457 BFGS: 53 16:28:32 -135.563771 0.024828 BFGS: 54 16:28:32 -135.563957 0.024698 BFGS: 55 16:28:33 -135.564211 0.026910 BFGS: 56 16:28:33 -135.564601 0.038763 BFGS: 57 16:28:33 -135.565126 0.048621 BFGS: 58 16:28:34 -135.565724 0.061989 BFGS: 59 16:28:34 -135.566312 0.063513 BFGS: 60 16:28:34 -135.566864 0.049675 BFGS: 61 16:28:34 -135.567379 0.044809 BFGS: 62 16:28:35 -135.567803 0.038153 BFGS: 63 16:28:35 -135.568117 0.027178 BFGS: 64 16:28:35 -135.568363 0.029621 BFGS: 65 16:28:35 -135.568584 0.024888 BFGS: 66 16:28:36 -135.568829 0.034522 BFGS: 67 16:28:36 -135.569111 0.033761 BFGS: 68 16:28:36 -135.569359 0.023102 BFGS: 69 16:28:36 -135.569511 0.017634 BFGS: 70 16:28:36 -135.569612 0.021838 BFGS: 71 16:28:37 -135.569735 0.024104 BFGS: 72 16:28:37 -135.569939 0.029837 BFGS: 73 16:28:37 -135.570210 0.030291 BFGS: 74 16:28:37 -135.570425 0.021522 BFGS: 75 16:28:37 -135.570511 0.009131 BFGS: 76 16:28:37 -135.570538 0.008356 BFGS: 77 16:28:37 -135.570561 0.007760 BFGS: 78 16:28:38 -135.570597 0.008993 BFGS: 79 16:28:38 -135.570638 0.011915 BFGS: 80 16:28:38 -135.570676 0.011697 BFGS: 81 16:28:38 -135.570706 0.011432 BFGS: 82 16:28:38 -135.570731 0.011211 BFGS: 83 16:28:38 -135.570752 0.008038 BFGS: 84 16:28:38 -135.570770 0.007889 BFGS: 85 16:28:38 -135.570785 0.007096 BFGS: 86 16:28:38 -135.570798 0.005800 BFGS: 87 16:28:38 -135.570812 0.006511 BFGS: 88 16:28:38 -135.570826 0.007896 BFGS: 89 16:28:39 -135.570844 0.010703 BFGS: 90 16:28:39 -135.570870 0.011303 BFGS: 91 16:28:39 -135.570905 0.009805 BFGS: 92 16:28:39 -135.570942 0.010238 BFGS: 93 16:28:39 -135.570971 0.010048 BFGS: 94 16:28:39 -135.570994 0.008291 BFGS: 95 16:28:39 -135.571018 0.008073 BFGS: 96 16:28:39 -135.571045 0.008254 BFGS: 97 16:28:39 -135.571068 0.007897 BFGS: 98 16:28:39 -135.571085 0.010221 BFGS: 99 16:28:39 -135.571102 0.010897 BFGS: 100 16:28:40 -135.571125 0.009755 BFGS: 101 16:28:40 -135.571155 0.009558 BFGS: 102 16:28:40 -135.571185 0.009454 BFGS: 103 16:28:40 -135.571208 0.008493 BFGS: 104 16:28:40 -135.571226 0.007745 BFGS: 105 16:28:40 -135.571246 0.008048 BFGS: 106 16:28:40 -135.571271 0.011281 BFGS: 107 16:28:41 -135.571300 0.012545 BFGS: 108 16:28:41 -135.571326 0.009376 BFGS: 109 16:28:41 -135.571344 0.009016 BFGS: 110 16:28:42 -135.571360 0.007892 BFGS: 111 16:28:42 -135.571380 0.009308 BFGS: 112 16:28:42 -135.571411 0.011810 BFGS: 113 16:28:42 -135.571456 0.012331 BFGS: 114 16:28:43 -135.571498 0.010499 BFGS: 115 16:28:43 -135.571523 0.010180 BFGS: 116 16:28:43 -135.571538 0.008937 BFGS: 117 16:28:44 -135.571555 0.007301 BFGS: 118 16:28:44 -135.571582 0.008750 BFGS: 119 16:28:44 -135.571617 0.008847 BFGS: 120 16:28:44 -135.571644 0.008634 BFGS: 121 16:28:44 -135.571662 0.009674 BFGS: 122 16:28:44 -135.571682 0.009567 BFGS: 123 16:28:45 -135.571719 0.010813 BFGS: 124 16:28:45 -135.571787 0.014030 BFGS: 125 16:28:45 -135.571886 0.018760 BFGS: 126 16:28:45 -135.571973 0.019951 BFGS: 127 16:28:45 -135.572016 0.015727 BFGS: 128 16:28:46 -135.572036 0.011117 BFGS: 129 16:28:46 -135.572055 0.006554 BFGS: 130 16:28:46 -135.572074 0.007235 BFGS: 131 16:28:46 -135.572088 0.006513 BFGS: 132 16:28:47 -135.572099 0.007057 BFGS: 133 16:28:47 -135.572111 0.007611 BFGS: 134 16:28:47 -135.572133 0.009540 BFGS: 135 16:28:47 -135.572168 0.013002 BFGS: 136 16:28:47 -135.572213 0.016360 BFGS: 137 16:28:47 -135.572260 0.017715 BFGS: 138 16:28:47 -135.572302 0.017478 BFGS: 139 16:28:48 -135.572340 0.013949 BFGS: 140 16:28:48 -135.572375 0.009771 BFGS: 141 16:28:48 -135.572401 0.011011 BFGS: 142 16:28:48 -135.572420 0.007622 BFGS: 143 16:28:49 -135.572439 0.008320 BFGS: 144 16:28:49 -135.572463 0.009732 BFGS: 145 16:28:49 -135.572495 0.016277 BFGS: 146 16:28:49 -135.572535 0.019858 BFGS: 147 16:28:50 -135.572579 0.016940 BFGS: 148 16:28:50 -135.572615 0.008393 BFGS: 149 16:28:50 -135.572635 0.005451 BFGS: 150 16:28:50 -135.572643 0.004797 BFGS: 151 16:28:51 -135.572648 0.004163 BFGS: 152 16:28:51 -135.572655 0.003954 BFGS: 153 16:28:51 -135.572663 0.004524 BFGS: 154 16:28:51 -135.572670 0.003462 BFGS: 155 16:28:51 -135.572673 0.004075 BFGS: 156 16:28:52 -135.572675 0.003676 BFGS: 157 16:28:52 -135.572677 0.002677 BFGS: 158 16:28:52 -135.572680 0.002737 BFGS: 159 16:28:52 -135.572682 0.002309 BFGS: 160 16:28:53 -135.572684 0.001365 BFGS: 161 16:28:53 -135.572684 0.001234 BFGS: 162 16:28:53 -135.572684 0.000965 BFGS: 163 16:28:53 -135.572684 0.001261 BFGS: 164 16:28:54 -135.572685 0.001588 BFGS: 165 16:28:54 -135.572686 0.001434 BFGS: 166 16:28:54 -135.572686 0.000884 BFGS: 167 16:28:54 -135.572687 0.000892 BFGS: 168 16:28:55 -135.572687 0.000877 BFGS: 169 16:28:55 -135.572687 0.001211 BFGS: 170 16:28:55 -135.572688 0.001485 BFGS: 171 16:28:55 -135.572689 0.001554 BFGS: 172 16:28:56 -135.572690 0.001362 BFGS: 173 16:28:56 -135.572690 0.001146 BFGS: 174 16:28:56 -135.572691 0.001022 BFGS: 175 16:28:56 -135.572691 0.001494 BFGS: 176 16:28:57 -135.572692 0.002045 BFGS: 177 16:28:57 -135.572694 0.002332 BFGS: 178 16:28:57 -135.572696 0.001866 BFGS: 179 16:28:57 -135.572697 0.000917 BFGS: 180 16:28:58 -135.572697 0.000824 BFGS: 181 16:28:58 -135.572697 0.000838 BFGS: 182 16:28:58 -135.572697 0.000937 BFGS: 183 16:28:58 -135.572698 0.001056 BFGS: 184 16:28:58 -135.572699 0.001040 BFGS: 185 16:28:59 -135.572700 0.001421 BFGS: 186 16:28:59 -135.572700 0.001593 BFGS: 187 16:28:59 -135.572701 0.001519 BFGS: 188 16:29:00 -135.572701 0.001207 BFGS: 189 16:29:00 -135.572702 0.001062 BFGS: 190 16:29:00 -135.572703 0.000796 BFGS: 191 16:29:01 -135.572703 0.000492 BFGS: 192 16:29:01 -135.572703 0.000431 BFGS: 193 16:29:01 -135.572703 0.000429 BFGS: 194 16:29:01 -135.572703 0.000549 BFGS: 195 16:29:02 -135.572703 0.000956 BFGS: 196 16:29:02 -135.572704 0.001288 BFGS: 197 16:29:02 -135.572704 0.001281 BFGS: 198 16:29:02 -135.572704 0.000835 BFGS: 199 16:29:03 -135.572704 0.000590 BFGS: 200 16:29:03 -135.572704 0.000598 BFGS: 201 16:29:03 -135.572704 0.000521 BFGS: 202 16:29:03 -135.572704 0.000798 BFGS: 203 16:29:04 -135.572705 0.001062 BFGS: 204 16:29:04 -135.572705 0.001147 BFGS: 205 16:29:04 -135.572705 0.001342 BFGS: 206 16:29:04 -135.572706 0.001329 BFGS: 207 16:29:05 -135.572706 0.001369 BFGS: 208 16:29:05 -135.572706 0.001401 BFGS: 209 16:29:05 -135.572706 0.001397 BFGS: 210 16:29:05 -135.572707 0.001731 BFGS: 211 16:29:06 -135.572707 0.001809 BFGS: 212 16:29:06 -135.572708 0.001179 BFGS: 213 16:29:06 -135.572708 0.000625 BFGS: 214 16:29:06 -135.572708 0.000754 BFGS: 215 16:29:07 -135.572708 0.000864 BFGS: 216 16:29:07 -135.572709 0.001004 BFGS: 217 16:29:07 -135.572709 0.000999 BFGS: 218 16:29:08 -135.572710 0.000969 BFGS: 219 16:29:08 -135.572710 0.000667 BFGS: 220 16:29:08 -135.572710 0.000516 BFGS: 221 16:29:08 -135.572710 0.000541 BFGS: 222 16:29:09 -135.572710 0.000698 BFGS: 223 16:29:09 -135.572710 0.001004 BFGS: 224 16:29:09 -135.572711 0.001279 BFGS: 225 16:29:09 -135.572711 0.001230 BFGS: 226 16:29:10 -135.572712 0.000739 BFGS: 227 16:29:10 -135.572712 0.000437 BFGS: 228 16:29:10 -135.572712 0.000424 BFGS: 229 16:29:10 -135.572712 0.000404 BFGS: 230 16:29:11 -135.572713 0.000407 BFGS: 231 16:29:11 -135.572713 0.000561 BFGS: 232 16:29:11 -135.572713 0.000653 BFGS: 233 16:29:12 -135.572714 0.000588 BFGS: 234 16:29:12 -135.572714 0.000474 BFGS: 235 16:29:12 -135.572714 0.000436 BFGS: 236 16:29:12 -135.572714 0.000434 BFGS: 237 16:29:12 -135.572714 0.000433 BFGS: 238 16:29:13 -135.572714 0.000751 BFGS: 239 16:29:13 -135.572715 0.001223 BFGS: 240 16:29:13 -135.572715 0.001464 BFGS: 241 16:29:13 -135.572716 0.001094 BFGS: 242 16:29:14 -135.572716 0.000538 BFGS: 243 16:29:14 -135.572716 0.000276 BFGS: 244 16:29:14 -135.572716 0.000377 BFGS: 245 16:29:14 -135.572716 0.000697 BFGS: 246 16:29:15 -135.572716 0.001027 BFGS: 247 16:29:15 -135.572717 0.001223 BFGS: 248 16:29:15 -135.572717 0.001014 BFGS: 249 16:29:15 -135.572717 0.000463 BFGS: 250 16:29:16 -135.572717 0.000401 BFGS: 251 16:29:16 -135.572717 0.000404 BFGS: 252 16:29:16 -135.572717 0.000468 BFGS: 253 16:29:17 -135.572718 0.000656 BFGS: 254 16:29:17 -135.572718 0.000775 BFGS: 255 16:29:17 -135.572718 0.000659 BFGS: 256 16:29:17 -135.572719 0.000331 BFGS: 257 16:29:18 -135.572719 0.000218 BFGS: 258 16:29:18 -135.572719 0.000207 BFGS: 259 16:29:18 -135.572719 0.000198 BFGS: 260 16:29:18 -135.572719 0.000176 BFGS: 261 16:29:18 -135.572719 0.000173 BFGS: 262 16:29:19 -135.572719 0.000185 BFGS: 263 16:29:19 -135.572719 0.000168 BFGS: 264 16:29:19 -135.572719 0.000151 BFGS: 265 16:29:20 -135.572719 0.000133 BFGS: 266 16:29:20 -135.572719 0.000116 BFGS: 267 16:29:20 -135.572719 0.000114 BFGS: 268 16:29:20 -135.572719 0.000127 BFGS: 269 16:29:21 -135.572719 0.000148 BFGS: 270 16:29:21 -135.572719 0.000124 BFGS: 271 16:29:21 -135.572719 0.000090 BFGS: 272 16:29:21 -135.572719 0.000084 BFGS: 273 16:29:22 -135.572719 0.000076 BFGS: 274 16:29:22 -135.572719 0.000101 BFGS: 275 16:29:22 -135.572720 0.000154 BFGS: 276 16:29:22 -135.572720 0.000174 BFGS: 277 16:29:23 -135.572720 0.000124 BFGS: 278 16:29:23 -135.572720 0.000049 BFGS: 279 16:29:23 -135.572720 0.000021 BFGS: 280 16:29:23 -135.572720 0.000021 BFGS: 281 16:29:24 -135.572720 0.000024 BFGS: 282 16:29:24 -135.572720 0.000027 BFGS: 283 16:29:24 -135.572720 0.000029 BFGS: 284 16:29:24 -135.572720 0.000025 BFGS: 285 16:29:25 -135.572720 0.000015 BFGS: 286 16:29:25 -135.572720 0.000010 BFGS: 287 16:29:25 -135.572720 0.000010 BFGS: 288 16:29:25 -135.572720 0.000009 BFGS: 289 16:29:26 -135.572720 0.000010 BFGS: 290 16:29:26 -135.572720 0.000010 BFGS: 291 16:29:26 -135.572720 0.000012 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9898 16:57:09 -135.572720 0.000013 BFGS: 9899 16:57:10 -135.572720 0.000013 BFGS: 9900 16:57:10 -135.572720 0.000013 BFGS: 9901 16:57:10 -135.572720 0.000013 BFGS: 9902 16:57:10 -135.572720 0.000013 BFGS: 9903 16:57:11 -135.572720 0.000013 BFGS: 9904 16:57:11 -135.572720 0.000013 BFGS: 9905 16:57:11 -135.572720 0.000013 BFGS: 9906 16:57:11 -135.572720 0.000013 BFGS: 9907 16:57:12 -135.572720 0.000013 BFGS: 9908 16:57:12 -135.572720 0.000013 BFGS: 9909 16:57:12 -135.572720 0.000013 BFGS: 9910 16:57:12 -135.572720 0.000013 BFGS: 9911 16:57:13 -135.572720 0.000013 BFGS: 9912 16:57:13 -135.572720 0.000013 BFGS: 9913 16:57:13 -135.572720 0.000013 BFGS: 9914 16:57:14 -135.572720 0.000013 BFGS: 9915 16:57:14 -135.572720 0.000013 BFGS: 9916 16:57:14 -135.572720 0.000013 BFGS: 9917 16:57:14 -135.572720 0.000013 BFGS: 9918 16:57:15 -135.572720 0.000013 BFGS: 9919 16:57:15 -135.572720 0.000013 BFGS: 9920 16:57:15 -135.572720 0.000013 BFGS: 9921 16:57:15 -135.572720 0.000013 BFGS: 9922 16:57:15 -135.572720 0.000013 BFGS: 9923 16:57:16 -135.572720 0.000013 BFGS: 9924 16:57:16 -135.572720 0.000013 BFGS: 9925 16:57:16 -135.572720 0.000013 BFGS: 9926 16:57:17 -135.572720 0.000013 BFGS: 9927 16:57:17 -135.572720 0.000013 BFGS: 9928 16:57:17 -135.572720 0.000013 BFGS: 9929 16:57:17 -135.572720 0.000013 BFGS: 9930 16:57:18 -135.572720 0.000013 BFGS: 9931 16:57:18 -135.572720 0.000013 BFGS: 9932 16:57:18 -135.572720 0.000013 BFGS: 9933 16:57:18 -135.572720 0.000013 BFGS: 9934 16:57:19 -135.572720 0.000013 BFGS: 9935 16:57:19 -135.572720 0.000013 BFGS: 9936 16:57:19 -135.572720 0.000013 BFGS: 9937 16:57:19 -135.572720 0.000013 BFGS: 9938 16:57:19 -135.572720 0.000013 BFGS: 9939 16:57:20 -135.572720 0.000013 BFGS: 9940 16:57:20 -135.572720 0.000013 BFGS: 9941 16:57:20 -135.572720 0.000013 BFGS: 9942 16:57:20 -135.572720 0.000013 BFGS: 9943 16:57:20 -135.572720 0.000013 BFGS: 9944 16:57:21 -135.572720 0.000013 BFGS: 9945 16:57:21 -135.572720 0.000013 BFGS: 9946 16:57:21 -135.572720 0.000013 BFGS: 9947 16:57:22 -135.572720 0.000013 BFGS: 9948 16:57:22 -135.572720 0.000013 BFGS: 9949 16:57:22 -135.572720 0.000013 BFGS: 9950 16:57:22 -135.572720 0.000013 BFGS: 9951 16:57:23 -135.572720 0.000013 BFGS: 9952 16:57:23 -135.572720 0.000013 BFGS: 9953 16:57:23 -135.572720 0.000013 BFGS: 9954 16:57:23 -135.572720 0.000013 BFGS: 9955 16:57:23 -135.572720 0.000013 BFGS: 9956 16:57:24 -135.572720 0.000013 BFGS: 9957 16:57:24 -135.572720 0.000013 BFGS: 9958 16:57:24 -135.572720 0.000013 BFGS: 9959 16:57:24 -135.572720 0.000013 BFGS: 9960 16:57:25 -135.572720 0.000013 BFGS: 9961 16:57:25 -135.572720 0.000013 BFGS: 9962 16:57:25 -135.572720 0.000013 BFGS: 9963 16:57:25 -135.572720 0.000013 BFGS: 9964 16:57:26 -135.572720 0.000013 BFGS: 9965 16:57:26 -135.572720 0.000013 BFGS: 9966 16:57:26 -135.572720 0.000013 BFGS: 9967 16:57:26 -135.572720 0.000013 BFGS: 9968 16:57:27 -135.572720 0.000013 BFGS: 9969 16:57:27 -135.572720 0.000013 BFGS: 9970 16:57:27 -135.572720 0.000013 BFGS: 9971 16:57:27 -135.572720 0.000013 BFGS: 9972 16:57:28 -135.572720 0.000013 BFGS: 9973 16:57:28 -135.572720 0.000013 BFGS: 9974 16:57:28 -135.572720 0.000013 BFGS: 9975 16:57:28 -135.572720 0.000013 BFGS: 9976 16:57:29 -135.572720 0.000013 BFGS: 9977 16:57:29 -135.572720 0.000013 BFGS: 9978 16:57:29 -135.572720 0.000013 BFGS: 9979 16:57:29 -135.572720 0.000013 BFGS: 9980 16:57:29 -135.572720 0.000013 BFGS: 9981 16:57:30 -135.572720 0.000013 BFGS: 9982 16:57:30 -135.572720 0.000013 BFGS: 9983 16:57:30 -135.572720 0.000013 BFGS: 9984 16:57:30 -135.572720 0.000013 BFGS: 9985 16:57:31 -135.572720 0.000013 BFGS: 9986 16:57:31 -135.572720 0.000013 BFGS: 9987 16:57:31 -135.572720 0.000013 BFGS: 9988 16:57:31 -135.572720 0.000013 BFGS: 9989 16:57:32 -135.572720 0.000013 BFGS: 9990 16:57:32 -135.572720 0.000013 BFGS: 9991 16:57:32 -135.572720 0.000013 BFGS: 9992 16:57:32 -135.572720 0.000013 BFGS: 9993 16:57:33 -135.572720 0.000013 BFGS: 9994 16:57:33 -135.572720 0.000013 BFGS: 9995 16:57:33 -135.572720 0.000013 BFGS: 9996 16:57:33 -135.572720 0.000013 BFGS: 9997 16:57:33 -135.572720 0.000013 BFGS: 9998 16:57:34 -135.572720 0.000013 BFGS: 9999 16:57:34 -135.572720 0.000013 BFGS: 10000 16:57:34 -135.572720 0.000013 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1507215121503198e-05 eV/Angstrom Maximum stress component: 1.589260574330168e-07 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'] basis = [[0.07394445 0.95065045 0.85891073] [0.92603277 0.45064876 0.89118813] [0.04459603 0.42156814 0.615648 ] [0.84212367 0.09113826 0.74723388] [0.72623648 0.22755136 0.85202949] [0.22623661 0.77248694 0.39806974] [0.34212368 0.9088998 0.50286552] [0.42603335 0.54939077 0.35891278] [0.54459642 0.57847065 0.63445282] [0.09165094 0.15818945 0.25363419] [0.22728279 0.27459856 0.15113075] [0.77269607 0.7745984 0.59896847] [0.45538197 0.07846984 0.11564747] [0.90832853 0.65818948 0.4964677 ] [0.95538207 0.92156955 0.1344528 ] [0.77373908 0.27248544 0.35202908] [0.65785358 0.40889995 0.2472318 ] [0.4083281 0.34185055 0.75363286] [0.27269635 0.22544138 0.65113095] [0.15785319 0.59113879 0.00286823] [0.2737392 0.72755255 0.89807002] [0.59165075 0.8418491 0.99646618] [0.72728323 0.72544052 0.09896907] [0.57394395 0.04938826 0.39118925] [0.00184061 0.50448638 0.7529524 ] [0.74656983 0.14680774 0.67476347] [0.24656978 0.85323041 0.57533596] [0.50184084 0.49555272 0.49714841] [0.14657537 0.25354391 0.32760557] [0.85340378 0.75354398 0.42249452] [0.49813694 0.99555104 0.2529523 ] [0.64657567 0.74649473 0.92249484] [0.25340635 0.64680887 0.07533781] [0.35340351 0.24649585 0.82760537] [0.75340657 0.35322937 0.17476162] [0.99813745 0.00448804 0.99714776]] cellpar = Cell([[8.539866025428159, -0.00011196268729526916, -0.0005475014027693929], [0.00012266460232444428, 8.537593112427208, -0.000264057767231909], [0.00026489040371852437, 0.0001437136668409629, 4.054185394305076]]) forces = [[ 2.99012734e-06 -3.25061421e-06 -1.63442640e-06] [ 5.66586279e-06 2.07129622e-06 -2.10891956e-06] [ 2.04130563e-07 5.52989468e-06 2.15760180e-06] [ 8.86968284e-06 4.13514553e-07 9.48205628e-07] [ 4.16385425e-06 -6.31999561e-07 -3.68034937e-06] [-9.19799028e-07 -2.44895340e-06 -6.57416210e-08] [-3.90985934e-06 1.01118429e-06 8.79223698e-07] [-3.84229547e-06 -7.14540484e-07 -1.86400840e-06] [-1.94078255e-06 1.13188791e-07 -2.08689899e-07] [-1.72279288e-06 1.76048968e-06 -5.87417482e-07] [-4.21112495e-06 1.64192691e-06 1.57444843e-06] [ 1.63063045e-06 -1.77587617e-06 8.77279644e-07] [-2.27171779e-06 -2.65702003e-06 2.29341841e-06] [ 8.99320270e-07 -3.44562045e-06 -2.11665507e-07] [ 1.78147178e-06 -4.57704842e-06 8.83364919e-07] [ 4.17139693e-06 3.05034096e-06 -3.04325151e-07] [-4.46024899e-07 9.80935872e-07 -2.79247914e-07] [-4.17323516e-06 -3.07536757e-06 8.36325788e-07] [-6.11773178e-06 2.73031810e-07 -1.26907084e-06] [-7.22279834e-07 -2.61808639e-06 -1.56606025e-06] [-2.09374790e-06 -1.80054448e-06 -7.57724620e-07] [-6.94055037e-07 1.46285034e-07 3.65359025e-07] [ 1.82095001e-06 -1.03045000e-06 1.93035895e-06] [-1.23542808e-06 -4.62344329e-07 4.02107140e-08] [-6.24857488e-06 -3.52078843e-06 -8.72707901e-07] [-1.15072151e-05 3.47623351e-06 3.64259672e-06] [ 6.02051364e-06 2.19984056e-06 1.63258468e-06] [ 4.42504456e-06 -1.98620405e-06 -1.09777345e-06] [ 3.18422439e-06 -1.78341143e-07 -7.87826150e-07] [-5.51206795e-06 2.25357952e-07 -3.21832671e-08] [ 5.68188908e-06 4.51890891e-06 -7.96164415e-07] [-3.36020736e-06 4.74057415e-06 -9.03169530e-07] [ 7.17712506e-06 4.68659733e-06 2.79115502e-06] [ 1.02172816e-05 -2.01931339e-06 5.81873136e-08] [-2.52810726e-06 -4.14266491e-06 -9.98478690e-07] [-5.44645826e-06 3.49617620e-06 -8.84370322e-07]] stress = [-2.08335932e-08 -8.71213125e-09 1.47269199e-08 1.58926057e-07 4.19954831e-08 6.42236233e-08] energy per atom = -3.729694685576539 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP36_1_24a_12a, while relaxed is A2B_oP36_19_6a_3a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.