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 18:37:01 -174.540887 4.7005 BFGS: 1 18:37:01 -175.775359 4.8503 BFGS: 2 18:37:01 -176.360078 4.8743 BFGS: 3 18:37:01 -176.849666 4.8660 BFGS: 4 18:37:01 -177.277443 4.8455 BFGS: 5 18:37:01 -177.657213 4.8167 BFGS: 6 18:37:01 -178.001714 4.7784 BFGS: 7 18:37:01 -178.320401 4.7317 BFGS: 8 18:37:01 -178.619849 4.6750 BFGS: 9 18:37:01 -178.904616 4.6136 BFGS: 10 18:37:01 -179.178002 4.5485 BFGS: 11 18:37:01 -179.442315 4.4801 BFGS: 12 18:37:01 -179.699285 4.4143 BFGS: 13 18:37:01 -179.950220 4.3477 BFGS: 14 18:37:01 -180.195975 4.2797 BFGS: 15 18:37:01 -180.437032 4.2078 BFGS: 16 18:37:01 -180.673728 4.1331 BFGS: 17 18:37:01 -180.906389 4.0584 BFGS: 18 18:37:01 -181.135269 3.9836 BFGS: 19 18:37:01 -181.360551 3.9091 BFGS: 20 18:37:01 -181.582368 3.8345 BFGS: 21 18:37:01 -181.800753 3.7591 BFGS: 22 18:37:01 -182.015772 3.6843 BFGS: 23 18:37:01 -182.227471 3.6101 BFGS: 24 18:37:01 -182.435891 3.5365 BFGS: 25 18:37:01 -182.641058 3.4637 BFGS: 26 18:37:01 -182.843037 3.3936 BFGS: 27 18:37:01 -183.041912 3.3250 BFGS: 28 18:37:01 -183.237718 3.2572 BFGS: 29 18:37:01 -183.430470 3.1903 BFGS: 30 18:37:01 -183.620178 3.1241 BFGS: 31 18:37:01 -183.806848 3.0587 BFGS: 32 18:37:01 -183.990481 2.9941 BFGS: 33 18:37:01 -184.171081 2.9308 BFGS: 34 18:37:01 -184.348742 2.8711 BFGS: 35 18:37:01 -184.523473 2.8121 BFGS: 36 18:37:01 -184.695298 2.7539 BFGS: 37 18:37:01 -184.864221 2.6965 BFGS: 38 18:37:01 -185.030244 2.6399 BFGS: 39 18:37:01 -185.193367 2.5840 BFGS: 40 18:37:01 -185.353587 2.5289 BFGS: 41 18:37:01 -185.510907 2.4745 BFGS: 42 18:37:01 -185.665327 2.4210 BFGS: 43 18:37:01 -185.816852 2.3682 BFGS: 44 18:37:01 -185.965486 2.3161 BFGS: 45 18:37:01 -186.111205 2.2652 BFGS: 46 18:37:01 -186.254000 2.2153 BFGS: 47 18:37:01 -186.393888 2.1662 BFGS: 48 18:37:01 -186.530894 2.1180 BFGS: 49 18:37:01 -186.665042 2.0707 BFGS: 50 18:37:01 -186.796363 2.0244 BFGS: 51 18:37:01 -186.924894 1.9791 BFGS: 52 18:37:01 -187.050679 1.9336 BFGS: 53 18:37:01 -187.173722 1.8872 BFGS: 54 18:37:01 -187.294069 1.8418 BFGS: 55 18:37:01 -187.411742 1.7975 BFGS: 56 18:37:01 -187.526840 1.7540 BFGS: 57 18:37:01 -187.639326 1.7086 BFGS: 58 18:37:01 -187.749109 1.6636 BFGS: 59 18:37:01 -187.856275 1.6201 BFGS: 60 18:37:01 -187.960907 1.5766 BFGS: 61 18:37:01 -188.062944 1.5324 BFGS: 62 18:37:01 -188.162467 1.4897 BFGS: 63 18:37:01 -188.259585 1.4496 BFGS: 64 18:37:01 -188.354572 1.4151 BFGS: 65 18:37:01 -188.447553 1.3805 BFGS: 66 18:37:01 -188.538535 1.3466 BFGS: 67 18:37:01 -188.627444 1.3105 BFGS: 68 18:37:01 -188.714287 1.2756 BFGS: 69 18:37:01 -188.799143 1.2417 BFGS: 70 18:37:01 -188.882052 1.2084 BFGS: 71 18:37:01 -188.963040 1.1758 BFGS: 72 18:37:01 -189.042130 1.1436 BFGS: 73 18:37:01 -189.119314 1.1117 BFGS: 74 18:37:01 -189.194606 1.0804 BFGS: 75 18:37:01 -189.268026 1.0497 BFGS: 76 18:37:01 -189.339597 1.0195 BFGS: 77 18:37:01 -189.409339 0.9898 BFGS: 78 18:37:01 -189.477272 0.9607 BFGS: 79 18:37:01 -189.543414 0.9321 BFGS: 80 18:37:01 -189.607784 0.9039 BFGS: 81 18:37:01 -189.670393 0.8759 BFGS: 82 18:37:01 -189.731192 0.8475 BFGS: 83 18:37:01 -189.790272 0.8241 BFGS: 84 18:37:01 -189.847793 0.8021 BFGS: 85 18:37:01 -189.903774 0.7805 BFGS: 86 18:37:01 -189.958214 0.7594 BFGS: 87 18:37:01 -190.011110 0.7386 BFGS: 88 18:37:01 -190.062475 0.7182 BFGS: 89 18:37:01 -190.112353 0.7005 BFGS: 90 18:37:01 -190.161217 0.6886 BFGS: 91 18:37:01 -190.209281 0.6771 BFGS: 92 18:37:01 -190.256327 0.6595 BFGS: 93 18:37:01 -190.302107 0.6415 BFGS: 94 18:37:01 -190.346633 0.6239 BFGS: 95 18:37:01 -190.389919 0.6067 BFGS: 96 18:37:01 -190.432041 0.5914 BFGS: 97 18:37:01 -190.473056 0.5763 BFGS: 98 18:37:01 -190.512975 0.5616 BFGS: 99 18:37:01 -190.551811 0.5471 BFGS: 100 18:37:01 -190.589575 0.5330 BFGS: 101 18:37:01 -190.626276 0.5191 BFGS: 102 18:37:01 -190.661923 0.5054 BFGS: 103 18:37:01 -190.696468 0.4914 BFGS: 104 18:37:01 -190.729874 0.4777 BFGS: 105 18:37:01 -190.762148 0.4642 BFGS: 106 18:37:01 -190.793298 0.4509 BFGS: 107 18:37:01 -190.823341 0.4379 BFGS: 108 18:37:02 -190.852280 0.4251 BFGS: 109 18:37:02 -190.880121 0.4125 BFGS: 110 18:37:02 -190.906857 0.3993 BFGS: 111 18:37:02 -190.932346 0.3850 BFGS: 112 18:37:02 -190.956550 0.3709 BFGS: 113 18:37:02 -190.979474 0.3569 BFGS: 114 18:37:02 -191.001120 0.3432 BFGS: 115 18:37:02 -191.021493 0.3297 BFGS: 116 18:37:02 -191.040599 0.3163 BFGS: 117 18:37:02 -191.058447 0.3031 BFGS: 118 18:37:02 -191.075045 0.2900 BFGS: 119 18:37:02 -191.090406 0.2769 BFGS: 120 18:37:02 -191.104539 0.2639 BFGS: 121 18:37:02 -191.117554 0.2516 BFGS: 122 18:37:02 -191.129514 0.2395 BFGS: 123 18:37:02 -191.140447 0.2275 BFGS: 124 18:37:02 -191.150387 0.2361 BFGS: 125 18:37:02 -191.159381 0.2528 BFGS: 126 18:37:02 -191.167482 0.2692 BFGS: 127 18:37:02 -191.174764 0.2847 BFGS: 128 18:37:02 -191.181328 0.2991 BFGS: 129 18:37:02 -191.187291 0.3121 BFGS: 130 18:37:02 -191.192755 0.3236 BFGS: 131 18:37:02 -191.197928 0.3326 BFGS: 132 18:37:02 -191.203027 0.3386 BFGS: 133 18:37:02 -191.208247 0.3418 BFGS: 134 18:37:02 -191.213856 0.3408 BFGS: 135 18:37:02 -191.220025 0.3350 BFGS: 136 18:37:02 -191.226869 0.3240 BFGS: 137 18:37:02 -191.234434 0.3073 BFGS: 138 18:37:02 -191.242695 0.2842 BFGS: 139 18:37:02 -191.251537 0.2538 BFGS: 140 18:37:02 -191.260708 0.2148 BFGS: 141 18:37:02 -191.269750 0.1650 BFGS: 142 18:37:02 -191.277820 0.0994 BFGS: 143 18:37:02 -191.282721 0.0368 BFGS: 144 18:37:02 -191.283207 0.0284 BFGS: 145 18:37:02 -191.283874 0.0169 BFGS: 146 18:37:02 -191.283906 0.0159 BFGS: 147 18:37:02 -191.283933 0.0152 BFGS: 148 18:37:02 -191.284021 0.0149 BFGS: 149 18:37:02 -191.284179 0.0160 BFGS: 150 18:37:02 -191.284467 0.0176 BFGS: 151 18:37:02 -191.284807 0.0233 BFGS: 152 18:37:02 -191.285039 0.0199 BFGS: 153 18:37:02 -191.285116 0.0109 BFGS: 154 18:37:02 -191.285132 0.0040 BFGS: 155 18:37:02 -191.285135 0.0008 BFGS: 156 18:37:02 -191.285135 0.0001 BFGS: 157 18:37:02 -191.285135 0.0000 BFGS: 158 18:37:02 -191.285135 0.0000 BFGS: 159 18:37:02 -191.285135 0.0000 BFGS: 160 18:37:02 -191.285135 0.0000 BFGS: 161 18:37:02 -191.285135 0.0000 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.