element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B2C4_tP36_76_3a_2a_4a Parameter names: ['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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2717', '1.7709712', '0.82092583', '0.41854229', '0.073928004', '0.91934015', '0.31945899', '0.1867982', '0.11036204', '0.61241729', '0.13169148', '0.091391045', '0.76534671', '0.17836499', '0.265049', '0.59876925', '0.086361935', '0.66486674', '0.36134092', '0.018595557', '0.94207152', '0.58930949', '0.044932206', '0.86251691', '0.1622807', '0.24128077', '0.089186294', '0.44112091', '0.21674685'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.82092583 0.41854229 0.073928 ] [0.91934015 0.31945899 0.1867982 ] [0.11036204 0.61241729 0.13169148] [0.09139105 0.76534671 0.17836499] [0.265049 0.59876925 0.08636194] [0.66486674 0.36134092 0.01859556] [0.94207152 0.58930949 0.04493221] [0.86251691 0.1622807 0.24128077] [0.08918629 0.44112091 0.21674685]] spacegroup = 76 cell = [[6.2717, 0, 0], [0, 6.2717, 0], [0, 0, 11.107]] ========================================= Step Time Energy fmax BFGS: 0 17:38:26 -181.115556 23.483183 BFGS: 1 17:38:27 -190.323129 4.751927 BFGS: 2 17:38:28 -191.220842 5.216976 BFGS: 3 17:38:28 -191.222891 13.493749 BFGS: 4 17:38:28 -192.065159 5.740589 BFGS: 5 17:38:29 -193.444652 3.018585 BFGS: 6 17:38:29 -194.069924 3.531136 BFGS: 7 17:38:29 -194.163898 5.226032 BFGS: 8 17:38:30 -194.617348 2.042981 BFGS: 9 17:38:30 -194.851260 1.098462 BFGS: 10 17:38:30 -194.876148 1.336047 BFGS: 11 17:38:30 -194.962592 1.068513 BFGS: 12 17:38:31 -194.995319 0.290061 BFGS: 13 17:38:32 -195.004840 0.248474 BFGS: 14 17:38:33 -195.014526 0.404585 BFGS: 15 17:38:34 -195.020935 0.183139 BFGS: 16 17:38:35 -195.032124 0.367791 BFGS: 17 17:38:35 -195.038796 0.435926 BFGS: 18 17:38:35 -195.052804 0.305212 BFGS: 19 17:38:36 -195.061364 0.274408 BFGS: 20 17:38:37 -195.076788 0.434799 BFGS: 21 17:38:37 -195.094626 0.609724 BFGS: 22 17:38:37 -195.118177 0.791706 BFGS: 23 17:38:38 -195.143703 0.682653 BFGS: 24 17:38:39 -195.162849 0.287199 BFGS: 25 17:38:39 -195.167123 0.115364 BFGS: 26 17:38:39 -195.168130 0.079235 BFGS: 27 17:38:39 -195.168743 0.053524 BFGS: 28 17:38:39 -195.169160 0.065586 BFGS: 29 17:38:39 -195.169532 0.074091 BFGS: 30 17:38:39 -195.169805 0.052788 BFGS: 31 17:38:39 -195.170126 0.031037 BFGS: 32 17:38:39 -195.170558 0.058142 BFGS: 33 17:38:39 -195.171036 0.078791 BFGS: 34 17:38:39 -195.171319 0.051303 BFGS: 35 17:38:39 -195.171407 0.014144 BFGS: 36 17:38:40 -195.171445 0.016654 BFGS: 37 17:38:40 -195.171507 0.027195 BFGS: 38 17:38:41 -195.171607 0.040924 BFGS: 39 17:38:41 -195.171715 0.035000 BFGS: 40 17:38:41 -195.171775 0.013039 BFGS: 41 17:38:41 -195.171797 0.006634 BFGS: 42 17:38:41 -195.171811 0.013427 BFGS: 43 17:38:41 -195.171835 0.020881 BFGS: 44 17:38:41 -195.171867 0.021924 BFGS: 45 17:38:42 -195.171899 0.013834 BFGS: 46 17:38:42 -195.171922 0.007698 BFGS: 47 17:38:42 -195.171947 0.016386 BFGS: 48 17:38:42 -195.171996 0.031327 BFGS: 49 17:38:42 -195.172106 0.050528 BFGS: 50 17:38:42 -195.172342 0.069590 BFGS: 51 17:38:42 -195.172775 0.076622 BFGS: 52 17:38:43 -195.173398 0.055890 BFGS: 53 17:38:43 -195.174072 0.044666 BFGS: 54 17:38:43 -195.174648 0.042032 BFGS: 55 17:38:43 -195.175102 0.064222 BFGS: 56 17:38:43 -195.175525 0.056879 BFGS: 57 17:38:43 -195.175961 0.034109 BFGS: 58 17:38:43 -195.176460 0.041581 BFGS: 59 17:38:44 -195.177165 0.062365 BFGS: 60 17:38:44 -195.177927 0.087753 BFGS: 61 17:38:44 -195.178754 0.096416 BFGS: 62 17:38:45 -195.179632 0.094051 BFGS: 63 17:38:45 -195.180506 0.082295 BFGS: 64 17:38:45 -195.181398 0.065457 BFGS: 65 17:38:46 -195.182203 0.058677 BFGS: 66 17:38:46 -195.183108 0.048087 BFGS: 67 17:38:46 -195.183678 0.042833 BFGS: 68 17:38:46 -195.184441 0.050463 BFGS: 69 17:38:46 -195.184887 0.049651 BFGS: 70 17:38:46 -195.185298 0.028678 BFGS: 71 17:38:46 -195.185345 0.019299 BFGS: 72 17:38:46 -195.185402 0.020658 BFGS: 73 17:38:46 -195.185444 0.023507 BFGS: 74 17:38:47 -195.185526 0.035071 BFGS: 75 17:38:47 -195.185643 0.032564 BFGS: 76 17:38:47 -195.185853 0.047367 BFGS: 77 17:38:48 -195.186196 0.035299 BFGS: 78 17:38:48 -195.186795 0.047680 BFGS: 79 17:38:48 -195.187530 0.066473 BFGS: 80 17:38:48 -195.188314 0.085740 BFGS: 81 17:38:49 -195.189139 0.102278 BFGS: 82 17:38:49 -195.189985 0.112153 BFGS: 83 17:38:49 -195.190854 0.117965 BFGS: 84 17:38:50 -195.191736 0.120287 BFGS: 85 17:38:50 -195.192623 0.119845 BFGS: 86 17:38:50 -195.193503 0.117001 BFGS: 87 17:38:50 -195.194364 0.112100 BFGS: 88 17:38:50 -195.195191 0.105323 BFGS: 89 17:38:50 -195.195970 0.096913 BFGS: 90 17:38:50 -195.196688 0.087638 BFGS: 91 17:38:50 -195.197330 0.077795 BFGS: 92 17:38:50 -195.197884 0.066438 BFGS: 93 17:38:51 -195.198336 0.053539 BFGS: 94 17:38:51 -195.198672 0.038908 BFGS: 95 17:38:51 -195.198880 0.022230 BFGS: 96 17:38:51 -195.198950 0.015628 BFGS: 97 17:38:51 -195.198968 0.015776 BFGS: 98 17:38:51 -195.199126 0.034725 BFGS: 99 17:38:51 -195.199297 0.058852 BFGS: 100 17:38:51 -195.199703 0.088931 BFGS: 101 17:38:51 -195.200465 0.119081 BFGS: 102 17:38:51 -195.201413 0.134053 BFGS: 103 17:38:51 -195.202325 0.138724 BFGS: 104 17:38:51 -195.203161 0.139848 BFGS: 105 17:38:51 -195.203998 0.138113 BFGS: 106 17:38:51 -195.204772 0.136116 BFGS: 107 17:38:51 -195.205556 0.132015 BFGS: 108 17:38:52 -195.206268 0.129061 BFGS: 109 17:38:52 -195.207002 0.123511 BFGS: 110 17:38:52 -195.207651 0.120543 BFGS: 111 17:38:52 -195.208336 0.113933 BFGS: 112 17:38:52 -195.208927 0.111158 BFGS: 113 17:38:52 -195.209553 0.104395 BFGS: 114 17:38:52 -195.210097 0.101381 BFGS: 115 17:38:52 -195.210658 0.095140 BFGS: 116 17:38:53 -195.211158 0.091818 BFGS: 117 17:38:53 -195.211661 0.086098 BFGS: 118 17:38:53 -195.212116 0.082666 BFGS: 119 17:38:53 -195.212567 0.077275 BFGS: 120 17:38:53 -195.212977 0.073918 BFGS: 121 17:38:53 -195.213381 0.068689 BFGS: 122 17:38:53 -195.213747 0.065602 BFGS: 123 17:38:53 -195.214106 0.060307 BFGS: 124 17:38:53 -195.214428 0.057686 BFGS: 125 17:38:53 -195.214747 0.052089 BFGS: 126 17:38:53 -195.215027 0.050126 BFGS: 127 17:38:53 -195.215307 0.044048 BFGS: 128 17:38:53 -195.215547 0.042725 BFGS: 129 17:38:53 -195.215788 0.036478 BFGS: 130 17:38:54 -195.215992 0.035289 BFGS: 131 17:38:54 -195.216193 0.029572 BFGS: 132 17:38:55 -195.216364 0.028080 BFGS: 133 17:38:55 -195.216526 0.023097 BFGS: 134 17:38:56 -195.216664 0.021364 BFGS: 135 17:38:56 -195.216791 0.016945 BFGS: 136 17:38:56 -195.216897 0.015247 BFGS: 137 17:38:56 -195.216991 0.011321 BFGS: 138 17:38:56 -195.217067 0.010360 BFGS: 139 17:38:56 -195.217131 0.008220 BFGS: 140 17:38:56 -195.217179 0.008226 BFGS: 141 17:38:56 -195.217217 0.008412 BFGS: 142 17:38:56 -195.217243 0.008356 BFGS: 143 17:38:57 -195.217263 0.011598 BFGS: 144 17:38:57 -195.217284 0.010638 BFGS: 145 17:38:57 -195.217313 0.014606 BFGS: 146 17:38:57 -195.217354 0.014565 BFGS: 147 17:38:57 -195.217424 0.017227 BFGS: 148 17:38:57 -195.217528 0.018315 BFGS: 149 17:38:57 -195.217672 0.020215 BFGS: 150 17:38:57 -195.217856 0.021543 BFGS: 151 17:38:57 -195.218085 0.023128 BFGS: 152 17:38:57 -195.218357 0.024415 BFGS: 153 17:38:57 -195.218674 0.025792 BFGS: 154 17:38:57 -195.219037 0.026947 BFGS: 155 17:38:57 -195.219447 0.028131 BFGS: 156 17:38:57 -195.219903 0.029093 BFGS: 157 17:38:58 -195.220407 0.031146 BFGS: 158 17:38:58 -195.220957 0.033170 BFGS: 159 17:38:58 -195.221554 0.035084 BFGS: 160 17:38:58 -195.222198 0.036208 BFGS: 161 17:38:58 -195.222912 0.039060 BFGS: 162 17:38:58 -195.223634 0.038424 BFGS: 163 17:38:58 -195.224421 0.041359 BFGS: 164 17:38:58 -195.225144 0.035636 BFGS: 165 17:38:59 -195.226011 0.048998 BFGS: 166 17:38:59 -195.226533 0.025943 BFGS: 167 17:38:59 -195.226841 0.050613 BFGS: 168 17:38:59 -195.226956 0.018675 BFGS: 169 17:38:59 -195.227035 0.008412 BFGS: 170 17:38:59 -195.227104 0.003755 BFGS: 171 17:38:59 -195.227142 0.003132 BFGS: 172 17:38:59 -195.227146 0.003029 BFGS: 173 17:38:59 -195.227147 0.003444 BFGS: 174 17:38:59 -195.227148 0.003555 BFGS: 175 17:38:59 -195.227148 0.002952 BFGS: 176 17:38:59 -195.227149 0.004982 BFGS: 177 17:38:59 -195.227154 0.009946 BFGS: 178 17:38:59 -195.227167 0.016698 BFGS: 179 17:38:59 -195.227200 0.024699 BFGS: 180 17:38:59 -195.227273 0.031184 BFGS: 181 17:38:59 -195.227396 0.029222 BFGS: 182 17:38:59 -195.227523 0.015808 BFGS: 183 17:38:59 -195.227596 0.005481 BFGS: 184 17:38:59 -195.227616 0.003802 BFGS: 185 17:38:59 -195.227619 0.002722 BFGS: 186 17:39:00 -195.227620 0.001004 BFGS: 187 17:39:00 -195.227620 0.000175 BFGS: 188 17:39:00 -195.227620 0.000185 BFGS: 189 17:39:00 -195.227620 0.000106 BFGS: 190 17:39:00 -195.227621 0.000090 BFGS: 191 17:39:00 -195.227621 0.000216 BFGS: 192 17:39:00 -195.227621 0.000459 BFGS: 193 17:39:00 -195.227621 0.000811 BFGS: 194 17:39:00 -195.227621 0.001298 BFGS: 195 17:39:00 -195.227621 0.001806 BFGS: 196 17:39:00 -195.227622 0.001927 BFGS: 197 17:39:01 -195.227622 0.001245 BFGS: 198 17:39:01 -195.227622 0.000359 BFGS: 199 17:39:01 -195.227622 0.000049 BFGS: 200 17:39:01 -195.227622 0.000018 BFGS: 201 17:39:02 -195.227622 0.000010 BFGS: 202 17:39:02 -195.227622 0.000002 BFGS: 203 17:39:02 -195.227622 0.000001 BFGS: 204 17:39:02 -195.227622 0.000000 BFGS: 205 17:39:02 -195.227622 0.000000 BFGS: 206 17:39:03 -195.227622 0.000000 BFGS: 207 17:39:03 -195.227622 0.000000 BFGS: 208 17:39:03 -195.227622 0.000000 Minimization converged after 208 steps. Maximum force component: 4.082608790390462e-09 eV/Angstrom Maximum stress component: 1.613006013483666e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.79403272 0.42698941 0.08839471] [0.20596728 0.57301059 0.58839471] [0.57301059 0.79403272 0.33839471] [0.42698941 0.20596728 0.83839471] [0.92698941 0.29403272 0.17353862] [0.07301059 0.70596728 0.67353862] [0.70596728 0.92698941 0.42353862] [0.29403272 0.07301059 0.92353862] [0.12679015 0.62679015 0.13096667] [0.87320985 0.37320985 0.63096667] [0.37320985 0.12679015 0.38096667] [0.62679015 0.87320985 0.88096667] [0.17081369 0.79096952 0.16957519] [0.82918631 0.20903048 0.66957519] [0.20903048 0.17081369 0.41957519] [0.79096952 0.82918631 0.91957519] [0.29096952 0.67081369 0.09235814] [0.70903048 0.32918631 0.59235814] [0.32918631 0.29096952 0.34235814] [0.67081369 0.70903048 0.84235814] [0.60673575 0.36046557 0.0531102 ] [0.39326425 0.63953443 0.5531102 ] [0.63953443 0.60673575 0.3031102 ] [0.36046557 0.39326425 0.8031102 ] [0.92600814 0.62045237 0.06594292] [0.07399186 0.37954763 0.56594292] [0.37954763 0.92600814 0.31594292] [0.62045237 0.07399186 0.81594292] [0.86046557 0.10673575 0.20882313] [0.13953443 0.89326425 0.70882313] [0.89326425 0.86046557 0.45882313] [0.10673575 0.13953443 0.95882313] [0.12045237 0.42600814 0.19599042] [0.87954763 0.57399186 0.69599042] [0.57399186 0.12045237 0.44599042] [0.42600814 0.87954763 0.94599042]] cellpar = Cell([[5.905622787402594, 7.063905573071613e-18, 8.776784700582543e-36], [-7.063905573071603e-18, 5.905622787402627, -2.8041121016328388e-18], [-1.5179663115420711e-34, -4.767013578404995e-18, 12.638328442860429]]) forces = [[-2.37604898e-09 -2.74107225e-09 1.25005089e-10] [ 2.37604898e-09 2.74107225e-09 1.25005089e-10] [ 2.74107225e-09 -2.37604898e-09 1.25005089e-10] [-2.74107225e-09 2.37604898e-09 1.25005089e-10] [-2.09140325e-09 -4.08260879e-09 3.67333182e-10] [ 2.09140325e-09 4.08260879e-09 3.67333182e-10] [ 4.08260879e-09 -2.09140325e-09 3.67333182e-10] [-4.08260879e-09 2.09140325e-09 3.67333182e-10] [ 6.82386375e-10 1.42053906e-09 -4.81887376e-10] [-6.82386375e-10 -1.42053906e-09 -4.81887376e-10] [-1.42053906e-09 6.82386375e-10 -4.81887376e-10] [ 1.42053906e-09 -6.82386375e-10 -4.81887376e-10] [-1.44820193e-10 -9.47139344e-10 2.67540096e-10] [ 1.44820193e-10 9.47139344e-10 2.67540096e-10] [ 9.47139344e-10 -1.44820193e-10 2.67540096e-10] [-9.47139344e-10 1.44820193e-10 2.67540096e-10] [ 1.59182209e-09 4.60972059e-10 -1.02682782e-10] [-1.59182209e-09 -4.60972059e-10 -1.02682782e-10] [-4.60972059e-10 1.59182209e-09 -1.02682782e-10] [ 4.60972059e-10 -1.59182209e-09 -1.02682782e-10] [ 3.52372316e-09 2.50563305e-09 5.98605050e-10] [-3.52372316e-09 -2.50563305e-09 5.98605050e-10] [-2.50563305e-09 3.52372316e-09 5.98605050e-10] [ 2.50563305e-09 -3.52372316e-09 5.98605050e-10] [-2.82345634e-09 -6.83059879e-10 -7.00398166e-10] [ 2.82345634e-09 6.83059879e-10 -7.00398166e-10] [ 6.83059879e-10 -2.82345634e-09 -7.00398166e-10] [-6.83059879e-10 2.82345634e-09 -7.00398166e-10] [ 3.44589706e-10 2.92916481e-09 -9.37124619e-10] [-3.44589706e-10 -2.92916481e-09 -9.37124619e-10] [-2.92916481e-09 3.44589706e-10 -9.37124619e-10] [ 2.92916481e-09 -3.44589706e-10 -9.37124619e-10] [ 1.15379136e-09 9.32960199e-10 8.63610316e-10] [-1.15379136e-09 -9.32960199e-10 8.63610316e-10] [-9.32960199e-10 1.15379136e-09 8.63610316e-10] [ 9.32960199e-10 -1.15379136e-09 8.63610316e-10]] stress = [ 1.61300601e-11 1.61300601e-11 2.03009230e-12 -2.09378965e-29 8.45541795e-32 -3.64304556e-45] energy per atom = -5.349966555301375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B2C4_tP36_76_3a_2a_4a, while relaxed is A3B2C4_tP36_92_ab_b_2b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.