element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 12:25:25 -174.540887 4.700509 BFGS: 1 12:25:25 -175.775359 4.850336 BFGS: 2 12:25:26 -176.360078 4.874298 BFGS: 3 12:25:26 -176.849666 4.865994 BFGS: 4 12:25:26 -177.277443 4.845457 BFGS: 5 12:25:26 -177.657213 4.816686 BFGS: 6 12:25:26 -178.001714 4.778354 BFGS: 7 12:25:27 -178.320401 4.731666 BFGS: 8 12:25:27 -178.619849 4.675049 BFGS: 9 12:25:27 -178.904616 4.613610 BFGS: 10 12:25:27 -179.178002 4.548462 BFGS: 11 12:25:27 -179.442315 4.480086 BFGS: 12 12:25:28 -179.699285 4.414275 BFGS: 13 12:25:28 -179.950220 4.347732 BFGS: 14 12:25:28 -180.195975 4.279746 BFGS: 15 12:25:28 -180.437032 4.207793 BFGS: 16 12:25:28 -180.673728 4.133141 BFGS: 17 12:25:29 -180.906389 4.058371 BFGS: 18 12:25:29 -181.135269 3.983644 BFGS: 19 12:25:29 -181.360551 3.909117 BFGS: 20 12:25:29 -181.582368 3.834465 BFGS: 21 12:25:29 -181.800753 3.759121 BFGS: 22 12:25:29 -182.015772 3.684295 BFGS: 23 12:25:30 -182.227471 3.610062 BFGS: 24 12:25:30 -182.435891 3.536483 BFGS: 25 12:25:30 -182.641058 3.463713 BFGS: 26 12:25:30 -182.843037 3.393594 BFGS: 27 12:25:30 -183.041912 3.325028 BFGS: 28 12:25:31 -183.237718 3.257244 BFGS: 29 12:25:31 -183.430470 3.190253 BFGS: 30 12:25:31 -183.620178 3.124063 BFGS: 31 12:25:31 -183.806848 3.058677 BFGS: 32 12:25:31 -183.990481 2.994094 BFGS: 33 12:25:31 -184.171081 2.930802 BFGS: 34 12:25:32 -184.348742 2.871067 BFGS: 35 12:25:32 -184.523473 2.812113 BFGS: 36 12:25:32 -184.695298 2.753933 BFGS: 37 12:25:32 -184.864221 2.696523 BFGS: 38 12:25:32 -185.030244 2.639877 BFGS: 39 12:25:33 -185.193367 2.583996 BFGS: 40 12:25:33 -185.353587 2.528878 BFGS: 41 12:25:33 -185.510907 2.474528 BFGS: 42 12:25:33 -185.665327 2.420951 BFGS: 43 12:25:33 -185.816852 2.368157 BFGS: 44 12:25:33 -185.965486 2.316082 BFGS: 45 12:25:34 -186.111205 2.265202 BFGS: 46 12:25:34 -186.254000 2.215252 BFGS: 47 12:25:34 -186.393888 2.166156 BFGS: 48 12:25:34 -186.530894 2.117952 BFGS: 49 12:25:34 -186.665042 2.070678 BFGS: 50 12:25:35 -186.796363 2.024379 BFGS: 51 12:25:35 -186.924894 1.979105 BFGS: 52 12:25:35 -187.050679 1.933625 BFGS: 53 12:25:35 -187.173722 1.887188 BFGS: 54 12:25:35 -187.294069 1.841791 BFGS: 55 12:25:35 -187.411742 1.797456 BFGS: 56 12:25:36 -187.526840 1.754038 BFGS: 57 12:25:36 -187.639326 1.708591 BFGS: 58 12:25:36 -187.749109 1.663566 BFGS: 59 12:25:36 -187.856275 1.620059 BFGS: 60 12:25:36 -187.960907 1.576622 BFGS: 61 12:25:37 -188.062944 1.532418 BFGS: 62 12:25:37 -188.162467 1.489741 BFGS: 63 12:25:37 -188.259585 1.449595 BFGS: 64 12:25:37 -188.354572 1.415062 BFGS: 65 12:25:37 -188.447553 1.380543 BFGS: 66 12:25:38 -188.538535 1.346559 BFGS: 67 12:25:38 -188.627444 1.310527 BFGS: 68 12:25:38 -188.714287 1.275635 BFGS: 69 12:25:38 -188.799143 1.241693 BFGS: 70 12:25:38 -188.882052 1.208427 BFGS: 71 12:25:38 -188.963040 1.175800 BFGS: 72 12:25:39 -189.042130 1.143629 BFGS: 73 12:25:39 -189.119314 1.111742 BFGS: 74 12:25:39 -189.194606 1.080436 BFGS: 75 12:25:39 -189.268026 1.049695 BFGS: 76 12:25:39 -189.339597 1.019501 BFGS: 77 12:25:39 -189.409339 0.989841 BFGS: 78 12:25:40 -189.477272 0.960699 BFGS: 79 12:25:40 -189.543414 0.932062 BFGS: 80 12:25:40 -189.607784 0.903916 BFGS: 81 12:25:40 -189.670393 0.875946 BFGS: 82 12:25:40 -189.731192 0.847468 BFGS: 83 12:25:41 -189.790272 0.824117 BFGS: 84 12:25:41 -189.847793 0.802123 BFGS: 85 12:25:41 -189.903774 0.780545 BFGS: 86 12:25:41 -189.958214 0.759372 BFGS: 87 12:25:41 -190.011110 0.738603 BFGS: 88 12:25:42 -190.062475 0.718223 BFGS: 89 12:25:42 -190.112353 0.700473 BFGS: 90 12:25:42 -190.161217 0.688622 BFGS: 91 12:25:42 -190.209281 0.677135 BFGS: 92 12:25:42 -190.256327 0.659526 BFGS: 93 12:25:43 -190.302107 0.641540 BFGS: 94 12:25:43 -190.346633 0.623901 BFGS: 95 12:25:43 -190.389919 0.606727 BFGS: 96 12:25:43 -190.432041 0.591378 BFGS: 97 12:25:43 -190.473056 0.576336 BFGS: 98 12:25:44 -190.512975 0.561594 BFGS: 99 12:25:44 -190.551811 0.547143 BFGS: 100 12:25:44 -190.589575 0.532975 BFGS: 101 12:25:44 -190.626276 0.519084 BFGS: 102 12:25:44 -190.661923 0.505398 BFGS: 103 12:25:44 -190.696468 0.491412 BFGS: 104 12:25:45 -190.729874 0.477674 BFGS: 105 12:25:45 -190.762148 0.464178 BFGS: 106 12:25:45 -190.793298 0.450917 BFGS: 107 12:25:45 -190.823341 0.437885 BFGS: 108 12:25:45 -190.852280 0.425076 BFGS: 109 12:25:46 -190.880121 0.412484 BFGS: 110 12:25:46 -190.906857 0.399297 BFGS: 111 12:25:46 -190.932346 0.384987 BFGS: 112 12:25:46 -190.956550 0.370871 BFGS: 113 12:25:46 -190.979474 0.356949 BFGS: 114 12:25:47 -191.001120 0.343214 BFGS: 115 12:25:47 -191.021493 0.329661 BFGS: 116 12:25:47 -191.040599 0.316285 BFGS: 117 12:25:47 -191.058447 0.303079 BFGS: 118 12:25:47 -191.075045 0.290038 BFGS: 119 12:25:48 -191.090406 0.276925 BFGS: 120 12:25:48 -191.104539 0.263869 BFGS: 121 12:25:48 -191.117554 0.251613 BFGS: 122 12:25:48 -191.129514 0.239501 BFGS: 123 12:25:48 -191.140447 0.227533 BFGS: 124 12:25:48 -191.150387 0.236060 BFGS: 125 12:25:49 -191.159381 0.252801 BFGS: 126 12:25:49 -191.167482 0.269201 BFGS: 127 12:25:49 -191.174764 0.284738 BFGS: 128 12:25:49 -191.181328 0.299127 BFGS: 129 12:25:49 -191.187291 0.312145 BFGS: 130 12:25:49 -191.192755 0.323589 BFGS: 131 12:25:50 -191.197928 0.332558 BFGS: 132 12:25:50 -191.203027 0.338560 BFGS: 133 12:25:50 -191.208247 0.341814 BFGS: 134 12:25:50 -191.213856 0.340795 BFGS: 135 12:25:50 -191.220025 0.335021 BFGS: 136 12:25:50 -191.226869 0.324035 BFGS: 137 12:25:51 -191.234434 0.307320 BFGS: 138 12:25:51 -191.242695 0.284221 BFGS: 139 12:25:51 -191.251537 0.253839 BFGS: 140 12:25:51 -191.260708 0.214839 BFGS: 141 12:25:51 -191.269750 0.164979 BFGS: 142 12:25:51 -191.277820 0.099432 BFGS: 143 12:25:52 -191.282721 0.036806 BFGS: 144 12:25:52 -191.283207 0.028388 BFGS: 145 12:25:52 -191.283874 0.016910 BFGS: 146 12:25:52 -191.283906 0.015890 BFGS: 147 12:25:52 -191.283933 0.015183 BFGS: 148 12:25:52 -191.284021 0.014857 BFGS: 149 12:25:53 -191.284179 0.015996 BFGS: 150 12:25:53 -191.284467 0.017555 BFGS: 151 12:25:53 -191.284807 0.023311 BFGS: 152 12:25:53 -191.285039 0.019935 BFGS: 153 12:25:53 -191.285116 0.010888 BFGS: 154 12:25:53 -191.285132 0.003954 BFGS: 155 12:25:53 -191.285135 0.000798 BFGS: 156 12:25:54 -191.285135 0.000086 BFGS: 157 12:25:54 -191.285135 0.000015 BFGS: 158 12:25:54 -191.285135 0.000002 BFGS: 159 12:25:54 -191.285135 0.000000 BFGS: 160 12:25:54 -191.285135 0.000000 BFGS: 161 12:25:54 -191.285135 0.000000 Minimization converged after 161 steps. Maximum force component: 1.39462090991251e-09 eV/Angstrom Maximum stress component: 2.9327295651017844e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 6.95606163e-34] [7.50000000e-01 2.50000000e-01 6.95606163e-35] [2.50000000e-01 7.50000000e-01 6.95606163e-34] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [6.79031434e-01 4.62258451e-33 1.83487528e-36] [3.20968566e-01 7.70349044e-33 1.60897538e-37] [5.39382610e-33 6.79031434e-01 0.00000000e+00] [5.39294599e-33 3.20968566e-01 3.47803082e-34] [8.20968566e-01 5.00000000e-01 0.00000000e+00] [1.79031434e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.20968566e-01 2.78242465e-34] [5.00000000e-01 1.79031434e-01 0.00000000e+00] [6.45839715e-01 1.45839715e-01 1.00000000e+00] [3.54160285e-01 8.54160285e-01 1.00000000e+00] [8.54160285e-01 6.45839715e-01 1.00000000e+00] [1.45839715e-01 3.54160285e-01 1.00000000e+00] [3.54160285e-01 1.45839715e-01 2.72221830e-11] [6.45839715e-01 8.54160285e-01 2.72221829e-11] [1.45839715e-01 6.45839715e-01 2.72221819e-11] [8.54160285e-01 3.54160285e-01 2.72221831e-11]] cellpar = Cell([[10.479116364236111, -4.82353528683132e-36, 1.008789033989262e-38], [1.9316508361147505e-37, 10.479116364236107, 6.913876260675047e-18], [-2.3331920532508627e-37, 2.4786123622257797e-18, 5.5374148361183115]]) forces = [[-2.06664131e-30 1.03332065e-30 -1.63809378e-30] [ 4.13328261e-30 6.19992392e-30 4.09056501e-48] [ 4.13328261e-30 -4.13328261e-30 8.19046890e-31] [-8.26656522e-30 -4.13328261e-30 2.73015630e-31] [-1.93747622e-31 1.29165082e-31 8.52201045e-50] [ 2.58330163e-31 -2.58330163e-31 -1.09206252e-30] [ 4.52077786e-31 2.58330163e-31 -5.46031260e-31] [-7.74990489e-31 2.58330163e-31 1.70440209e-49] [ 9.31714162e-10 4.13328261e-30 3.62397300e-48] [-9.31714162e-10 4.29112263e-46 5.46031260e-31] [ 1.71746012e-47 9.31714162e-10 6.14996262e-28] [-1.71746012e-47 -9.31714162e-10 -6.14450230e-28] [-9.31714162e-10 -3.09996196e-30 -2.94221217e-48] [ 9.31714162e-10 -4.28867853e-46 8.96929662e-49] [-1.71746012e-47 -9.31714162e-10 -6.14723246e-28] [ 1.71746012e-47 9.31714162e-10 6.14723246e-28] [ 1.39462091e-09 1.39462091e-09 1.07219268e-10] [-1.39462091e-09 -1.39462091e-09 1.07219268e-10] [-1.39462091e-09 1.39462091e-09 1.07219268e-10] [ 1.39462091e-09 -1.39462091e-09 1.07219268e-10] [-1.39462091e-09 1.39462091e-09 -1.07219268e-10] [ 1.39462091e-09 -1.39462091e-09 -1.07219268e-10] [ 1.39462091e-09 1.39462091e-09 -1.07219268e-10] [-1.39462091e-09 -1.39462091e-09 -1.07219268e-10]] stress = [ 5.12635979e-12 5.12635979e-12 2.93272957e-11 -3.50583084e-29 -2.12416739e-34 1.52820943e-52] energy per atom = -7.970213964944304 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP24_125_efk_m, while relaxed is A2B_tP12_123_efj_l. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.