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 18:13:05 -164.921600 6.1682 BFGS: 1 18:13:06 -167.699616 3.1416 BFGS: 2 18:13:06 -167.440218 4.7537 BFGS: 3 18:13:07 -169.305256 7.6971 BFGS: 4 18:13:07 -169.006761 3.7380 BFGS: 5 18:13:07 -169.641347 2.8832 BFGS: 6 18:13:07 -170.380050 1.3800 BFGS: 7 18:13:08 -170.381027 8.1008 BFGS: 8 18:13:08 -170.656897 2.1068 BFGS: 9 18:13:08 -170.826722 1.2151 BFGS: 10 18:13:08 -170.975933 1.1717 BFGS: 11 18:13:08 -171.119591 1.1907 BFGS: 12 18:13:08 -171.247485 1.1193 BFGS: 13 18:13:08 -171.358856 1.0088 BFGS: 14 18:13:08 -171.453890 0.9687 BFGS: 15 18:13:08 -171.533950 0.9301 BFGS: 16 18:13:09 -171.601934 0.8884 BFGS: 17 18:13:09 -171.659750 0.8480 BFGS: 18 18:13:09 -171.709518 0.7963 BFGS: 19 18:13:10 -171.752211 0.7414 BFGS: 20 18:13:10 -171.789158 0.6815 BFGS: 21 18:13:10 -171.821637 0.6507 BFGS: 22 18:13:11 -171.850687 0.6520 BFGS: 23 18:13:11 -171.877280 0.6520 BFGS: 24 18:13:11 -171.902165 0.6367 BFGS: 25 18:13:12 -171.926075 0.6448 BFGS: 26 18:13:12 -171.949418 0.5494 BFGS: 27 18:13:12 -171.972430 0.5066 BFGS: 28 18:13:13 -171.997412 0.3185 BFGS: 29 18:13:13 -172.020797 0.3596 BFGS: 30 18:13:13 -172.042534 1.1320 BFGS: 31 18:13:14 -172.065593 1.3597 BFGS: 32 18:13:14 -172.098822 1.0022 BFGS: 33 18:13:14 -172.118306 0.3602 BFGS: 34 18:13:15 -172.121217 0.5601 BFGS: 35 18:13:15 -172.125965 0.1526 BFGS: 36 18:13:15 -172.129113 0.1452 BFGS: 37 18:13:15 -172.136069 0.4273 BFGS: 38 18:13:16 -172.140189 0.2935 BFGS: 39 18:13:16 -172.144354 0.3838 BFGS: 40 18:13:16 -172.150140 0.1465 BFGS: 41 18:13:17 -172.157692 0.2201 BFGS: 42 18:13:17 -172.163092 0.3603 BFGS: 43 18:13:17 -172.166377 0.3436 BFGS: 44 18:13:17 -172.170558 0.2717 BFGS: 45 18:13:18 -172.174136 0.1697 BFGS: 46 18:13:18 -172.176386 0.1649 BFGS: 47 18:13:18 -172.177881 0.1541 BFGS: 48 18:13:19 -172.178928 0.1044 BFGS: 49 18:13:19 -172.179794 0.2470 BFGS: 50 18:13:20 -172.181243 0.1193 BFGS: 51 18:13:20 -172.184259 0.1189 BFGS: 52 18:13:20 -172.184747 0.0814 BFGS: 53 18:13:21 -172.185432 0.0507 BFGS: 54 18:13:21 -172.186162 0.1419 BFGS: 55 18:13:21 -172.187649 0.2687 BFGS: 56 18:13:22 -172.189935 0.3316 BFGS: 57 18:13:22 -172.192442 0.3199 BFGS: 58 18:13:22 -172.195076 0.2824 BFGS: 59 18:13:23 -172.197713 0.2485 BFGS: 60 18:13:23 -172.200254 0.2062 BFGS: 61 18:13:24 -172.202620 0.1591 BFGS: 62 18:13:24 -172.205273 0.1112 BFGS: 63 18:13:24 -172.209231 0.0745 BFGS: 64 18:13:24 -172.211373 0.2016 BFGS: 65 18:13:25 -172.212795 0.1936 BFGS: 66 18:13:25 -172.215849 0.1338 BFGS: 67 18:13:25 -172.218942 0.1826 BFGS: 68 18:13:25 -172.221574 0.2567 BFGS: 69 18:13:25 -172.223248 0.2059 BFGS: 70 18:13:26 -172.224662 0.1595 BFGS: 71 18:13:26 -172.225278 0.0531 BFGS: 72 18:13:26 -172.225693 0.1014 BFGS: 73 18:13:27 -172.226104 0.0392 BFGS: 74 18:13:27 -172.226648 0.0465 BFGS: 75 18:13:27 -172.227201 0.0316 BFGS: 76 18:13:28 -172.227405 0.0932 BFGS: 77 18:13:28 -172.227606 0.0306 BFGS: 78 18:13:29 -172.227861 0.0608 BFGS: 79 18:13:29 -172.228324 0.0399 BFGS: 80 18:13:29 -172.228642 0.0185 BFGS: 81 18:13:30 -172.228762 0.0301 BFGS: 82 18:13:30 -172.228829 0.0267 BFGS: 83 18:13:30 -172.228902 0.0181 BFGS: 84 18:13:32 -172.229000 0.0279 BFGS: 85 18:13:32 -172.229110 0.0715 BFGS: 86 18:13:32 -172.229231 0.1091 BFGS: 87 18:13:33 -172.229388 0.1275 BFGS: 88 18:13:34 -172.229604 0.1095 BFGS: 89 18:13:34 -172.229787 0.0494 BFGS: 90 18:13:35 -172.229860 0.0184 BFGS: 91 18:13:35 -172.229888 0.0167 BFGS: 92 18:13:36 -172.229901 0.0156 BFGS: 93 18:13:36 -172.229921 0.0138 BFGS: 94 18:13:37 -172.229924 0.0143 BFGS: 95 18:13:37 -172.229953 0.0167 BFGS: 96 18:13:38 -172.229972 0.0175 BFGS: 97 18:13:38 -172.230027 0.0248 BFGS: 98 18:13:39 -172.230107 0.0316 BFGS: 99 18:13:39 -172.230225 0.0329 BFGS: 100 18:13:40 -172.230311 0.0222 BFGS: 101 18:13:41 -172.230312 0.0111 BFGS: 102 18:13:41 -172.230289 0.0050 BFGS: 103 18:13:41 -172.230284 0.0016 BFGS: 104 18:13:42 -172.230284 0.0005 BFGS: 105 18:13:42 -172.230285 0.0001 BFGS: 106 18:13:43 -172.230285 0.0000 BFGS: 107 18:13:43 -172.230285 0.0000 BFGS: 108 18:13:44 -172.230285 0.0000 BFGS: 109 18:13:44 -172.230285 0.0000 BFGS: 110 18:13:45 -172.230285 0.0000 Minimization converged after 110 steps. Maximum force component: 4.039180931448519e-09 eV/Angstrom Maximum stress component: 2.1445098163437617e-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([[10.248950656183746, -3.5938807186752505e-35, 0.0], [-1.0894573966546304e-35, 3.4217283221424513, 0.0], [0.0, 0.0, 11.102623764320603]]) forces = [[-1.27870716e-09 1.68704231e-31 8.98278501e-10] [ 1.27870716e-09 -2.53056347e-31 8.98278501e-10] [ 1.27870716e-09 1.68704231e-31 -8.98278501e-10] [-1.27870716e-09 8.43521157e-32 -8.98278501e-10] [-4.95109928e-10 -4.21760578e-32 1.61195058e-09] [ 4.95109928e-10 4.21760578e-32 1.61195058e-09] [ 4.95109928e-10 -1.73614459e-45 -1.61195058e-09] [-4.95109928e-10 4.21760578e-32 -1.61195058e-09] [-1.75261127e-09 -7.90801084e-33 8.38262648e-10] [ 1.75261127e-09 -2.10880289e-32 8.38262648e-10] [ 1.75261127e-09 -6.14567879e-45 -8.38262648e-10] [-1.75261127e-09 2.10880289e-32 -8.38262648e-10] [ 4.03918093e-09 -8.09780310e-30 -1.48562339e-09] [-4.03918093e-09 -2.69926770e-30 -1.48562339e-09] [-4.03918093e-09 -8.09780310e-30 1.48562339e-09] [ 4.03918093e-09 2.69926770e-30 1.48562339e-09] [-1.77473855e-09 -2.69926770e-30 2.85069201e-09] [ 1.77473855e-09 -1.34963385e-29 2.85069201e-09] [ 1.77473855e-09 2.69926770e-30 -2.85069201e-09] [-1.77473855e-09 -2.69926770e-30 -2.85069201e-09] [-8.81395459e-10 3.09068728e-45 -9.51185600e-10] [ 8.81395459e-10 -1.34963385e-30 -9.51185600e-10] [ 8.81395459e-10 -3.09068728e-45 9.51185600e-10] [-8.81395459e-10 1.34963385e-30 9.51185600e-10] [-8.03558259e-10 1.34963385e-30 5.66934419e-10] [ 8.03558259e-10 2.69926770e-30 5.66934419e-10] [ 8.03558259e-10 1.34963385e-30 -5.66934419e-10] [-8.03558259e-10 -2.69926770e-30 -5.66934419e-10]] stress = [-2.14450982e-10 -1.11000271e-10 -3.70127616e-11 0.00000000e+00 0.00000000e+00 -6.43405649e-46] energy per atom = -6.074594746863662 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0