element(s): ['O', 'V'] AFLOW prototype label: A5B2_oP28_62_5c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1479', '0.35737443', '1.0385006', '0.24552856', '0.36801858', '0.49967881', '0.2364218', '0.29289269', '0.61713307', '0.57036884', '0.53492944', '0.93711422', '0.541621', '0.37529036', '0.48736925', '0.070927958', '0.39981963'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.24552856 0.25 0.36801858] [0.49967881 0.25 0.2364218 ] [0.29289269 0.25 0.61713307] [0.57036884 0.25 0.53492944] [0.93711422 0.25 0.541621 ] [0.37529036 0.25 0.48736925] [0.07092796 0.25 0.39981963]] spacegroup = 62 cell = [[10.1479, 0, 0], [0, 3.6266, 0], [0, 0, 10.5386]] ========================================= Step Time Energy fmax BFGS: 0 16:00:58 -164.921600 6.168206 BFGS: 1 16:00:59 -167.699616 3.141634 BFGS: 2 16:00:59 -167.440218 4.753747 BFGS: 3 16:00:59 -169.305256 7.697131 BFGS: 4 16:01:00 -169.006761 3.738021 BFGS: 5 16:01:00 -169.641347 2.883150 BFGS: 6 16:01:00 -170.380050 1.379965 BFGS: 7 16:01:00 -170.381027 8.100764 BFGS: 8 16:01:00 -170.656897 2.106821 BFGS: 9 16:01:01 -170.826722 1.215147 BFGS: 10 16:01:01 -170.975933 1.171707 BFGS: 11 16:01:01 -171.119591 1.190728 BFGS: 12 16:01:01 -171.247485 1.119345 BFGS: 13 16:01:01 -171.358856 1.008829 BFGS: 14 16:01:02 -171.453890 0.968660 BFGS: 15 16:01:02 -171.533950 0.930123 BFGS: 16 16:01:02 -171.601934 0.888351 BFGS: 17 16:01:03 -171.659750 0.848002 BFGS: 18 16:01:03 -171.709518 0.796334 BFGS: 19 16:01:03 -171.752211 0.741446 BFGS: 20 16:01:04 -171.789158 0.681517 BFGS: 21 16:01:04 -171.821637 0.650652 BFGS: 22 16:01:04 -171.850687 0.651969 BFGS: 23 16:01:04 -171.877280 0.651982 BFGS: 24 16:01:05 -171.902165 0.636718 BFGS: 25 16:01:05 -171.926075 0.644835 BFGS: 26 16:01:06 -171.949418 0.549355 BFGS: 27 16:01:06 -171.972430 0.506620 BFGS: 28 16:01:06 -171.997412 0.318543 BFGS: 29 16:01:07 -172.020797 0.359600 BFGS: 30 16:01:07 -172.042534 1.131957 BFGS: 31 16:01:07 -172.065593 1.359695 BFGS: 32 16:01:07 -172.098822 1.002167 BFGS: 33 16:01:08 -172.118306 0.360193 BFGS: 34 16:01:08 -172.121217 0.560068 BFGS: 35 16:01:08 -172.125965 0.152593 BFGS: 36 16:01:08 -172.129113 0.145208 BFGS: 37 16:01:09 -172.136069 0.427311 BFGS: 38 16:01:09 -172.140189 0.293481 BFGS: 39 16:01:09 -172.144354 0.383812 BFGS: 40 16:01:10 -172.150140 0.146451 BFGS: 41 16:01:10 -172.157692 0.220092 BFGS: 42 16:01:10 -172.163092 0.360281 BFGS: 43 16:01:10 -172.166377 0.343607 BFGS: 44 16:01:11 -172.170558 0.271694 BFGS: 45 16:01:11 -172.174136 0.169656 BFGS: 46 16:01:11 -172.176386 0.164928 BFGS: 47 16:01:11 -172.177881 0.154095 BFGS: 48 16:01:12 -172.178928 0.104388 BFGS: 49 16:01:12 -172.179794 0.247049 BFGS: 50 16:01:12 -172.181243 0.119309 BFGS: 51 16:01:13 -172.184259 0.118907 BFGS: 52 16:01:13 -172.184747 0.081395 BFGS: 53 16:01:13 -172.185432 0.050715 BFGS: 54 16:01:14 -172.186162 0.141883 BFGS: 55 16:01:14 -172.187649 0.268732 BFGS: 56 16:01:14 -172.189935 0.331550 BFGS: 57 16:01:14 -172.192442 0.319883 BFGS: 58 16:01:14 -172.195076 0.282361 BFGS: 59 16:01:15 -172.197713 0.248547 BFGS: 60 16:01:15 -172.200254 0.206167 BFGS: 61 16:01:15 -172.202620 0.159136 BFGS: 62 16:01:15 -172.205273 0.111238 BFGS: 63 16:01:15 -172.209231 0.074510 BFGS: 64 16:01:15 -172.211373 0.201602 BFGS: 65 16:01:16 -172.212795 0.193562 BFGS: 66 16:01:16 -172.215849 0.133780 BFGS: 67 16:01:16 -172.218942 0.182590 BFGS: 68 16:01:17 -172.221574 0.256716 BFGS: 69 16:01:17 -172.223248 0.205870 BFGS: 70 16:01:17 -172.224662 0.159454 BFGS: 71 16:01:17 -172.225278 0.053106 BFGS: 72 16:01:18 -172.225693 0.101392 BFGS: 73 16:01:18 -172.226104 0.039247 BFGS: 74 16:01:18 -172.226648 0.046548 BFGS: 75 16:01:19 -172.227201 0.031648 BFGS: 76 16:01:19 -172.227405 0.093185 BFGS: 77 16:01:19 -172.227606 0.030606 BFGS: 78 16:01:19 -172.227861 0.060789 BFGS: 79 16:01:19 -172.228324 0.039922 BFGS: 80 16:01:20 -172.228642 0.018474 BFGS: 81 16:01:20 -172.228762 0.030061 BFGS: 82 16:01:20 -172.228829 0.026690 BFGS: 83 16:01:20 -172.228902 0.018056 BFGS: 84 16:01:21 -172.229000 0.027885 BFGS: 85 16:01:21 -172.229110 0.071524 BFGS: 86 16:01:21 -172.229231 0.109130 BFGS: 87 16:01:22 -172.229388 0.127502 BFGS: 88 16:01:22 -172.229603 0.109505 BFGS: 89 16:01:22 -172.229787 0.049427 BFGS: 90 16:01:23 -172.229860 0.018422 BFGS: 91 16:01:23 -172.229888 0.016651 BFGS: 92 16:01:23 -172.229901 0.015560 BFGS: 93 16:01:24 -172.229921 0.013788 BFGS: 94 16:01:24 -172.229924 0.014315 BFGS: 95 16:01:24 -172.229953 0.016684 BFGS: 96 16:01:24 -172.229972 0.017488 BFGS: 97 16:01:25 -172.230027 0.024827 BFGS: 98 16:01:25 -172.230107 0.031634 BFGS: 99 16:01:26 -172.230225 0.032894 BFGS: 100 16:01:26 -172.230311 0.022248 BFGS: 101 16:01:26 -172.230312 0.011053 BFGS: 102 16:01:27 -172.230289 0.005043 BFGS: 103 16:01:27 -172.230284 0.001552 BFGS: 104 16:01:27 -172.230284 0.000528 BFGS: 105 16:01:27 -172.230285 0.000112 BFGS: 106 16:01:28 -172.230285 0.000005 BFGS: 107 16:01:28 -172.230285 0.000001 BFGS: 108 16:01:28 -172.230285 0.000000 BFGS: 109 16:01:29 -172.230285 0.000000 BFGS: 110 16:01:29 -172.230285 0.000000 Minimization converged after 110 steps. Maximum force component: 4.812291445500673e-09 eV/Angstrom Maximum stress component: 1.361733595934729e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.24799867 0.25 0.39358492] [0.25200133 0.75 0.89358492] [0.75200133 0.75 0.60641508] [0.74799867 0.25 0.10641508] [0.51184679 0.25 0.23113776] [0.98815321 0.75 0.73113776] [0.48815321 0.75 0.76886224] [0.01184679 0.25 0.26886224] [0.29135791 0.25 0.62941895] [0.20864209 0.75 0.12941895] [0.70864209 0.75 0.37058105] [0.79135791 0.25 0.87058105] [0.56411275 0.25 0.50632047] [0.93588725 0.75 0.00632047] [0.43588725 0.75 0.49367953] [0.06411275 0.25 0.99367953] [0.95323738 0.25 0.54141318] [0.54676262 0.75 0.04141318] [0.04676262 0.75 0.45858682] [0.45323738 0.25 0.95858682] [0.36060679 0.25 0.51111753] [0.13939321 0.75 0.01111753] [0.63939321 0.75 0.48888247] [0.86060679 0.25 0.98888247] [0.07363545 0.25 0.39080784] [0.42636455 0.75 0.89080784] [0.92636455 0.75 0.60919216] [0.57363545 0.25 0.10919216]] cellpar = Cell([[10.24895065618833, -5.586670223104689e-35, 0.0], [-3.417233726314118e-35, 3.4217283221468544, 0.0], [0.0, 0.0, 11.102623764379864]]) forces = [[-1.84017627e-09 1.00307420e-44 2.11524516e-09] [ 1.84017627e-09 1.68704231e-31 2.11524516e-09] [ 1.84017627e-09 -1.00307420e-44 -2.11524516e-09] [-1.84017627e-09 -8.43521157e-32 -2.11524516e-09] [ 1.45489652e-10 2.83370389e-32 5.17614760e-10] [-1.45489652e-10 7.75111181e-46 5.17614760e-10] [-1.45489652e-10 -2.10880289e-32 -5.17614760e-10] [ 1.45489652e-10 -4.21760578e-32 -5.17614760e-10] [-1.12969677e-09 2.10880289e-32 -4.32263608e-10] [ 1.12969677e-09 -6.15794098e-45 -4.32263608e-10] [ 1.12969677e-09 -2.10880289e-32 4.32263608e-10] [-1.12969677e-09 6.15794098e-45 4.32263608e-10] [ 4.81229145e-09 -2.62316468e-44 -1.76115998e-09] [-4.81229145e-09 -2.69926770e-30 -1.76115998e-09] [-4.81229145e-09 2.62316468e-44 1.76115998e-09] [ 4.81229145e-09 2.69926770e-30 1.76115998e-09] [-2.12588861e-09 8.09780310e-30 3.60278422e-09] [ 2.12588861e-09 -2.69926770e-30 3.60278422e-09] [ 2.12588861e-09 -2.69926770e-30 -3.60278422e-09] [-2.12588861e-09 8.09780310e-30 -3.60278422e-09] [ 2.92470812e-10 -1.59424904e-45 -1.30714048e-09] [-2.92470812e-10 -2.69926770e-30 -1.30714048e-09] [-2.92470812e-10 1.59424904e-45 1.30714048e-09] [ 2.92470812e-10 2.69926770e-30 1.30714048e-09] [-1.40628368e-09 -2.69926770e-30 1.53073417e-09] [ 1.40628368e-09 -7.66560737e-45 1.53073417e-09] [ 1.40628368e-09 2.69926770e-30 -1.53073417e-09] [-1.40628368e-09 7.66560737e-45 -1.53073417e-09]] stress = [-1.36173360e-10 -3.47192437e-11 3.63908146e-11 0.00000000e+00 0.00000000e+00 -1.32158593e-45] energy per atom = -6.074594746870312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0