element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 17:25:51 -645.052023 2.007511 BFGS: 1 17:25:51 -646.323471 0.920949 BFGS: 2 17:25:52 -646.646840 0.497242 BFGS: 3 17:25:52 -646.665509 0.490058 BFGS: 4 17:25:52 -646.723322 0.452611 BFGS: 5 17:25:53 -646.775878 0.413868 BFGS: 6 17:25:54 -646.829156 0.379954 BFGS: 7 17:25:55 -646.882966 0.349659 BFGS: 8 17:25:56 -646.934993 0.322394 BFGS: 9 17:25:56 -646.983584 0.297257 BFGS: 10 17:25:57 -647.028229 0.274635 BFGS: 11 17:25:57 -647.068946 0.253988 BFGS: 12 17:25:58 -647.106281 0.234928 BFGS: 13 17:25:59 -647.140982 0.217279 BFGS: 14 17:25:59 -647.173802 0.206046 BFGS: 15 17:26:00 -647.205391 0.210578 BFGS: 16 17:26:01 -647.236266 0.215424 BFGS: 17 17:26:01 -647.266741 0.220124 BFGS: 18 17:26:02 -647.296999 0.223814 BFGS: 19 17:26:02 -647.327211 0.226005 BFGS: 20 17:26:02 -647.357472 0.226530 BFGS: 21 17:26:02 -647.387784 0.225350 BFGS: 22 17:26:02 -647.418120 0.222294 BFGS: 23 17:26:03 -647.448377 0.217309 BFGS: 24 17:26:03 -647.478463 0.210408 BFGS: 25 17:26:03 -647.508210 0.201650 BFGS: 26 17:26:03 -647.537482 0.190996 BFGS: 27 17:26:03 -647.566151 0.178519 BFGS: 28 17:26:04 -647.594051 0.164282 BFGS: 29 17:26:04 -647.621062 0.148517 BFGS: 30 17:26:05 -647.647241 0.131346 BFGS: 31 17:26:05 -647.672403 0.113763 BFGS: 32 17:26:05 -647.696388 0.110315 BFGS: 33 17:26:05 -647.719368 0.115505 BFGS: 34 17:26:05 -647.742735 0.118286 BFGS: 35 17:26:05 -647.765872 0.142390 BFGS: 36 17:26:06 -647.794438 0.185250 BFGS: 37 17:26:07 -647.848227 0.248959 BFGS: 38 17:26:07 -647.918581 0.293929 BFGS: 39 17:26:08 -648.028158 0.308404 BFGS: 40 17:26:08 -648.148469 0.300551 BFGS: 41 17:26:08 -648.225465 0.293771 BFGS: 42 17:26:09 -648.291111 0.288608 BFGS: 43 17:26:09 -648.353539 0.283267 BFGS: 44 17:26:09 -648.413256 0.280332 BFGS: 45 17:26:10 -648.471406 0.277872 BFGS: 46 17:26:10 -648.529680 0.275435 BFGS: 47 17:26:10 -648.589045 0.273703 BFGS: 48 17:26:10 -648.649688 0.271950 BFGS: 49 17:26:10 -648.711066 0.270109 BFGS: 50 17:26:11 -648.774010 0.267122 BFGS: 51 17:26:11 -648.838295 0.263764 BFGS: 52 17:26:11 -648.903472 0.260171 BFGS: 53 17:26:11 -648.969021 0.256650 BFGS: 54 17:26:11 -649.034902 0.253085 BFGS: 55 17:26:11 -649.100957 0.249544 BFGS: 56 17:26:11 -649.167132 0.246073 BFGS: 57 17:26:12 -649.233715 0.242521 BFGS: 58 17:26:12 -649.300905 0.238809 BFGS: 59 17:26:12 -649.368487 0.235180 BFGS: 60 17:26:13 -649.436328 0.231498 BFGS: 61 17:26:13 -649.504198 0.227957 BFGS: 62 17:26:13 -649.571974 0.224546 BFGS: 63 17:26:14 -649.639477 0.221458 BFGS: 64 17:26:14 -649.706612 0.218497 BFGS: 65 17:26:15 -649.773269 0.216027 BFGS: 66 17:26:15 -649.839593 0.213763 BFGS: 67 17:26:15 -649.905543 0.211760 BFGS: 68 17:26:16 -649.970637 0.210137 BFGS: 69 17:26:16 -650.034910 0.208920 BFGS: 70 17:26:17 -650.112984 0.206139 BFGS: 71 17:26:17 -650.172294 0.206279 BFGS: 72 17:26:17 -650.232910 0.207258 BFGS: 73 17:26:18 -650.292830 0.207269 BFGS: 74 17:26:18 -650.352065 0.207889 BFGS: 75 17:26:18 -650.410326 0.206829 BFGS: 76 17:26:19 -650.467561 0.205698 BFGS: 77 17:26:19 -650.523606 0.204243 BFGS: 78 17:26:19 -650.578506 0.202819 BFGS: 79 17:26:19 -650.632217 0.201115 BFGS: 80 17:26:20 -650.684763 0.199187 BFGS: 81 17:26:22 -650.736066 0.196870 BFGS: 82 17:26:22 -650.786126 0.194178 BFGS: 83 17:26:22 -650.834998 0.191885 BFGS: 84 17:26:23 -650.882983 0.188870 BFGS: 85 17:26:23 -650.929612 0.184809 BFGS: 86 17:26:23 -650.974755 0.180532 BFGS: 87 17:26:24 -651.018334 0.175678 BFGS: 88 17:26:24 -651.060445 0.171368 BFGS: 89 17:26:24 -651.101094 0.167308 BFGS: 90 17:26:24 -651.140210 0.163076 BFGS: 91 17:26:25 -651.177772 0.158456 BFGS: 92 17:26:25 -651.213801 0.153405 BFGS: 93 17:26:25 -651.248283 0.148063 BFGS: 94 17:26:26 -651.281181 0.142392 BFGS: 95 17:26:26 -651.312464 0.136463 BFGS: 96 17:26:27 -651.342119 0.130107 BFGS: 97 17:26:27 -651.370170 0.123720 BFGS: 98 17:26:28 -651.396535 0.117294 BFGS: 99 17:26:28 -651.421254 0.110753 BFGS: 100 17:26:29 -651.444212 0.104477 BFGS: 101 17:26:29 -651.465290 0.096631 BFGS: 102 17:26:29 -651.484439 0.088083 BFGS: 103 17:26:29 -651.501524 0.078658 BFGS: 104 17:26:29 -651.516602 0.069571 BFGS: 105 17:26:29 -651.529753 0.060264 BFGS: 106 17:26:29 -651.541073 0.051721 BFGS: 107 17:26:29 -651.550585 0.042306 BFGS: 108 17:26:29 -651.558563 0.034943 BFGS: 109 17:26:29 -651.565068 0.027703 BFGS: 110 17:26:30 -651.570387 0.022168 BFGS: 111 17:26:30 -651.574677 0.018468 BFGS: 112 17:26:30 -651.577998 0.014467 BFGS: 113 17:26:30 -651.580401 0.010763 BFGS: 114 17:26:30 -651.581742 0.009501 BFGS: 115 17:26:30 -651.581937 0.007015 BFGS: 116 17:26:30 -651.581971 0.006142 BFGS: 117 17:26:30 -651.582039 0.003903 BFGS: 118 17:26:30 -651.582048 0.002338 BFGS: 119 17:26:31 -651.582050 0.000601 BFGS: 120 17:26:31 -651.582050 0.000186 BFGS: 121 17:26:31 -651.582050 0.000080 BFGS: 122 17:26:31 -651.582050 0.000042 BFGS: 123 17:26:31 -651.582050 0.000007 BFGS: 124 17:26:31 -651.582050 0.000004 BFGS: 125 17:26:31 -651.582050 0.000002 BFGS: 126 17:26:31 -651.582050 0.000001 BFGS: 127 17:26:32 -651.582050 0.000000 BFGS: 128 17:26:32 -651.582050 0.000000 BFGS: 129 17:26:32 -651.582050 0.000000 BFGS: 130 17:26:32 -651.582050 0.000000 BFGS: 131 17:26:32 -651.582050 0.000000 BFGS: 132 17:26:32 -651.582050 0.000000 BFGS: 133 17:26:32 -651.582050 0.000000 BFGS: 134 17:26:32 -651.582050 0.000000 BFGS: 135 17:26:32 -651.582050 0.000000 BFGS: 136 17:26:33 -651.582050 0.000000 BFGS: 137 17:26:33 -651.582050 0.000000 BFGS: 138 17:26:33 -651.582050 0.000000 BFGS: 139 17:26:33 -651.582050 0.000000 BFGS: 140 17:26:33 -651.582050 0.000000 Minimization converged after 140 steps. Maximum force component: 8.407744409127286e-09 eV/Angstrom Maximum stress component: 1.1339079844716907e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.48929954 0.79713992 0.09431704] [0.01070046 0.20286008 0.59431704] [0.51070046 0.29713992 0.40568296] [0.98929954 0.70286008 0.90568296] [0.09431704 0.48929954 0.79713992] [0.59431704 0.01070046 0.20286008] [0.40568296 0.51070046 0.29713992] [0.90568296 0.98929954 0.70286008] [0.79713992 0.09431704 0.48929954] [0.20286008 0.59431704 0.01070046] [0.29713992 0.40568296 0.51070046] [0.70286008 0.90568296 0.98929954] [0.51070046 0.20286008 0.90568296] [0.98929954 0.79713992 0.40568296] [0.48929954 0.70286008 0.59431704] [0.01070046 0.29713992 0.09431704] [0.90568296 0.51070046 0.20286008] [0.40568296 0.98929954 0.79713992] [0.59431704 0.48929954 0.70286008] [0.09431704 0.01070046 0.29713992] [0.20286008 0.90568296 0.51070046] [0.79713992 0.40568296 0.98929954] [0.70286008 0.59431704 0.48929954] [0.29713992 0.09431704 0.01070046] [0.71184712 0.65228807 0.06669978] [0.78815288 0.34771193 0.56669978] [0.28815288 0.15228807 0.43330022] [0.21184712 0.84771193 0.93330022] [0.06669978 0.71184712 0.65228807] [0.56669978 0.78815288 0.34771193] [0.43330022 0.28815288 0.15228807] [0.93330022 0.21184712 0.84771193] [0.65228807 0.06669978 0.71184712] [0.34771193 0.56669978 0.78815288] [0.15228807 0.43330022 0.28815288] [0.84771193 0.93330022 0.21184712] [0.28815288 0.34771193 0.93330022] [0.21184712 0.65228807 0.43330022] [0.71184712 0.84771193 0.56669978] [0.78815288 0.15228807 0.06669978] [0.93330022 0.28815288 0.34771193] [0.43330022 0.21184712 0.65228807] [0.56669978 0.71184712 0.84771193] [0.06669978 0.78815288 0.15228807] [0.34771193 0.93330022 0.28815288] [0.65228807 0.43330022 0.21184712] [0.84771193 0.56669978 0.71184712] [0.15228807 0.06669978 0.78815288] [0.61638576 0.76452225 0.99328027] [0.88361424 0.23547775 0.49328027] [0.38361424 0.26452225 0.50671973] [0.11638576 0.73547775 0.00671973] [0.99328027 0.61638576 0.76452225] [0.49328027 0.88361424 0.23547775] [0.50671973 0.38361424 0.26452225] [0.00671973 0.11638576 0.73547775] [0.76452225 0.99328027 0.61638576] [0.23547775 0.49328027 0.88361424] [0.26452225 0.50671973 0.38361424] [0.73547775 0.00671973 0.11638576] [0.38361424 0.23547775 0.00671973] [0.11638576 0.76452225 0.50671973] [0.61638576 0.73547775 0.49328027] [0.88361424 0.26452225 0.99328027] [0.00671973 0.38361424 0.23547775] [0.50671973 0.11638576 0.76452225] [0.49328027 0.61638576 0.73547775] [0.99328027 0.88361424 0.26452225] [0.23547775 0.00671973 0.38361424] [0.76452225 0.50671973 0.11638576] [0.73547775 0.49328027 0.61638576] [0.26452225 0.99328027 0.88361424]] cellpar = Cell([[9.760989882788554, -5.426293286248034e-39, 0.0], [-1.643380161140643e-36, 9.760989882788554, 0.0], [0.0, 0.0, 9.760989882788554]]) forces = [[ 5.41576147e-10 -2.68093263e-09 -4.33823772e-09] [-5.41576147e-10 2.68093263e-09 -4.33823772e-09] [-5.41576147e-10 -2.68093263e-09 4.33823772e-09] [ 5.41576147e-10 2.68093263e-09 4.33823772e-09] [-4.33823772e-09 5.41576147e-10 -2.68093263e-09] [-4.33823772e-09 -5.41576147e-10 2.68093263e-09] [ 4.33823772e-09 -5.41576147e-10 -2.68093263e-09] [ 4.33823772e-09 5.41576147e-10 2.68093263e-09] [-2.68093263e-09 -4.33823772e-09 5.41576147e-10] [ 2.68093263e-09 -4.33823772e-09 -5.41576147e-10] [-2.68093263e-09 4.33823772e-09 -5.41576147e-10] [ 2.68093263e-09 4.33823772e-09 5.41576147e-10] [-5.41576147e-10 2.68093263e-09 4.33823772e-09] [ 5.41576147e-10 -2.68093263e-09 4.33823772e-09] [ 5.41576147e-10 2.68093263e-09 -4.33823772e-09] [-5.41576147e-10 -2.68093263e-09 -4.33823772e-09] [ 4.33823772e-09 -5.41576147e-10 2.68093263e-09] [ 4.33823772e-09 5.41576147e-10 -2.68093263e-09] [-4.33823772e-09 5.41576147e-10 2.68093263e-09] [-4.33823772e-09 -5.41576147e-10 -2.68093263e-09] [ 2.68093263e-09 4.33823772e-09 -5.41576147e-10] [-2.68093263e-09 4.33823772e-09 5.41576147e-10] [ 2.68093263e-09 -4.33823772e-09 5.41576147e-10] [-2.68093263e-09 -4.33823772e-09 -5.41576147e-10] [-5.43623953e-09 -8.40774441e-09 -8.91678656e-10] [ 5.43623953e-09 8.40774441e-09 -8.91678656e-10] [ 5.43623953e-09 -8.40774441e-09 8.91678656e-10] [-5.43623953e-09 8.40774441e-09 8.91678656e-10] [-8.91678656e-10 -5.43623953e-09 -8.40774441e-09] [-8.91678656e-10 5.43623953e-09 8.40774441e-09] [ 8.91678656e-10 5.43623953e-09 -8.40774441e-09] [ 8.91678656e-10 -5.43623953e-09 8.40774441e-09] [-8.40774441e-09 -8.91678656e-10 -5.43623953e-09] [ 8.40774441e-09 -8.91678656e-10 5.43623953e-09] [-8.40774441e-09 8.91678656e-10 5.43623953e-09] [ 8.40774441e-09 8.91678656e-10 -5.43623953e-09] [ 5.43623953e-09 8.40774441e-09 8.91678656e-10] [-5.43623953e-09 -8.40774441e-09 8.91678656e-10] [-5.43623953e-09 8.40774441e-09 -8.91678656e-10] [ 5.43623953e-09 -8.40774441e-09 -8.91678656e-10] [ 8.91678656e-10 5.43623953e-09 8.40774441e-09] [ 8.91678656e-10 -5.43623953e-09 -8.40774441e-09] [-8.91678656e-10 -5.43623953e-09 8.40774441e-09] [-8.91678656e-10 5.43623953e-09 -8.40774441e-09] [ 8.40774441e-09 8.91678656e-10 5.43623953e-09] [-8.40774441e-09 8.91678656e-10 -5.43623953e-09] [ 8.40774441e-09 -8.91678656e-10 -5.43623953e-09] [-8.40774441e-09 -8.91678656e-10 5.43623953e-09] [ 3.99070640e-09 7.22371632e-09 -4.54793690e-09] [-3.99070640e-09 -7.22371632e-09 -4.54793690e-09] [-3.99070640e-09 7.22371632e-09 4.54793690e-09] [ 3.99070640e-09 -7.22371632e-09 4.54793690e-09] [-4.54793690e-09 3.99070640e-09 7.22371632e-09] [-4.54793690e-09 -3.99070640e-09 -7.22371632e-09] [ 4.54793690e-09 -3.99070640e-09 7.22371632e-09] [ 4.54793690e-09 3.99070640e-09 -7.22371632e-09] [ 7.22371632e-09 -4.54793690e-09 3.99070640e-09] [-7.22371632e-09 -4.54793690e-09 -3.99070640e-09] [ 7.22371632e-09 4.54793690e-09 -3.99070640e-09] [-7.22371632e-09 4.54793690e-09 3.99070640e-09] [-3.99070640e-09 -7.22371632e-09 4.54793690e-09] [ 3.99070640e-09 7.22371632e-09 4.54793690e-09] [ 3.99070640e-09 -7.22371632e-09 -4.54793690e-09] [-3.99070640e-09 7.22371632e-09 -4.54793690e-09] [ 4.54793690e-09 -3.99070640e-09 -7.22371632e-09] [ 4.54793690e-09 3.99070640e-09 7.22371632e-09] [-4.54793690e-09 3.99070640e-09 -7.22371632e-09] [-4.54793690e-09 -3.99070640e-09 7.22371632e-09] [-7.22371632e-09 4.54793690e-09 -3.99070640e-09] [ 7.22371632e-09 4.54793690e-09 3.99070640e-09] [-7.22371632e-09 -4.54793690e-09 3.99070640e-09] [ 7.22371632e-09 -4.54793690e-09 -3.99070640e-09]] stress = [-1.13390798e-10 -1.13390798e-10 -1.13390798e-10 0.00000000e+00 0.00000000e+00 1.10395519e-32] energy per atom = -9.049750692227992 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0