element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:19:12 -398.425071 2.1845 BFGS: 1 18:19:12 -398.933956 2.1820 BFGS: 2 18:19:12 -399.787437 2.1919 BFGS: 3 18:19:12 -400.980177 2.2080 BFGS: 4 18:19:12 -401.412238 2.1955 BFGS: 5 18:19:12 -401.789833 2.1819 BFGS: 6 18:19:12 -402.755127 2.1920 BFGS: 7 18:19:12 -403.087728 2.1778 BFGS: 8 18:19:12 -403.400557 2.1633 BFGS: 9 18:19:12 -403.699407 2.1486 BFGS: 10 18:19:13 -403.988283 2.1339 BFGS: 11 18:19:13 -404.270009 2.1192 BFGS: 12 18:19:13 -404.546596 2.1045 BFGS: 13 18:19:13 -404.819489 2.0898 BFGS: 14 18:19:13 -405.089731 2.0752 BFGS: 15 18:19:13 -405.358076 2.0605 BFGS: 16 18:19:13 -405.625074 2.0459 BFGS: 17 18:19:13 -405.891121 2.0314 BFGS: 18 18:19:13 -406.156503 2.0168 BFGS: 19 18:19:13 -406.421423 2.0023 BFGS: 20 18:19:13 -406.686024 1.9878 BFGS: 21 18:19:13 -406.950401 1.9733 BFGS: 22 18:19:14 -407.214617 1.9588 BFGS: 23 18:19:14 -407.478704 1.9443 BFGS: 24 18:19:14 -407.742678 1.9298 BFGS: 25 18:19:14 -408.006535 1.9152 BFGS: 26 18:19:14 -408.270261 1.9007 BFGS: 27 18:19:14 -408.533831 1.8861 BFGS: 28 18:19:14 -408.797212 1.8715 BFGS: 29 18:19:14 -409.060364 1.8568 BFGS: 30 18:19:14 -409.323244 1.8421 BFGS: 31 18:19:14 -409.585803 1.8274 BFGS: 32 18:19:14 -409.847989 1.8127 BFGS: 33 18:19:15 -410.863750 1.8302 BFGS: 34 18:19:15 -411.124154 1.8155 BFGS: 35 18:19:15 -411.383387 1.8007 BFGS: 36 18:19:15 -411.641269 1.7858 BFGS: 37 18:19:15 -411.897598 1.7709 BFGS: 38 18:19:15 -412.152142 1.7559 BFGS: 39 18:19:15 -412.404640 1.7408 BFGS: 40 18:19:15 -413.105732 1.7401 BFGS: 41 18:19:15 -413.355902 1.7249 BFGS: 42 18:19:15 -414.218602 1.7342 BFGS: 43 18:19:15 -414.473963 1.7190 BFGS: 44 18:19:15 -414.725352 1.7037 BFGS: 45 18:19:15 -414.972437 1.6883 BFGS: 46 18:19:15 -415.214794 1.6727 BFGS: 47 18:19:15 -415.451897 1.6570 BFGS: 48 18:19:16 -415.683131 1.6412 BFGS: 49 18:19:16 -415.907806 1.6252 BFGS: 50 18:19:16 -417.746346 1.6798 BFGS: 51 18:19:16 -417.972627 1.6641 BFGS: 52 18:19:16 -418.189844 1.6481 BFGS: 53 18:19:16 -418.398249 1.7211 BFGS: 54 18:19:16 -418.598648 1.8165 BFGS: 55 18:19:16 -418.072638 1.7537 BFGS: 56 18:19:16 -418.274404 1.8313 BFGS: 57 18:19:16 -418.468603 1.9121 BFGS: 58 18:19:16 -418.656386 1.9943 BFGS: 59 18:19:16 -418.839107 2.0761 BFGS: 60 18:19:16 -419.018019 2.1560 BFGS: 61 18:19:16 -419.194095 2.2331 BFGS: 62 18:19:17 -419.692675 2.2887 BFGS: 63 18:19:17 -419.868695 2.3614 BFGS: 64 18:19:17 -420.042661 2.4308 BFGS: 65 18:19:17 -420.215159 2.4965 BFGS: 66 18:19:17 -420.386634 2.5584 BFGS: 67 18:19:17 -421.258103 2.7739 BFGS: 68 18:19:17 -422.395472 2.7628 BFGS: 69 18:19:17 -422.636181 2.7487 BFGS: 70 18:19:17 -422.880334 2.7000 BFGS: 71 18:19:17 -423.034846 2.4867 BFGS: 72 18:19:17 -423.359636 2.3711 BFGS: 73 18:19:17 -423.657011 2.2720 BFGS: 74 18:19:17 -423.933606 2.1855 BFGS: 75 18:19:17 -424.193146 2.1095 BFGS: 76 18:19:17 -424.438329 2.0421 BFGS: 77 18:19:17 -424.671147 1.9819 BFGS: 78 18:19:17 -424.893114 1.9280 BFGS: 79 18:19:17 -425.105417 1.8794 BFGS: 80 18:19:17 -425.309008 1.8353 BFGS: 81 18:19:17 -425.504668 1.7952 BFGS: 82 18:19:17 -425.693051 1.7586 BFGS: 83 18:19:17 -425.874711 1.7249 BFGS: 84 18:19:18 -426.050130 1.6940 BFGS: 85 18:19:18 -426.219725 1.6653 BFGS: 86 18:19:18 -426.383865 1.6387 BFGS: 87 18:19:18 -426.542880 1.6140 BFGS: 88 18:19:18 -426.697062 1.5908 BFGS: 89 18:19:18 -426.846676 1.5691 BFGS: 90 18:19:18 -426.991961 1.5487 BFGS: 91 18:19:18 -426.544733 1.5165 BFGS: 92 18:19:18 -426.690693 1.4817 BFGS: 93 18:19:18 -426.819855 1.4582 BFGS: 94 18:19:18 -426.943088 1.4381 BFGS: 95 18:19:18 -427.062448 1.4196 BFGS: 96 18:19:18 -427.178512 1.4022 BFGS: 97 18:19:18 -427.291514 1.3856 BFGS: 98 18:19:18 -427.401591 1.3699 BFGS: 99 18:19:18 -427.508850 1.3550 BFGS: 100 18:19:18 -427.613379 1.3406 BFGS: 101 18:19:18 -427.715259 1.3269 BFGS: 102 18:19:18 -427.814558 1.3137 BFGS: 103 18:19:18 -427.911337 1.3010 BFGS: 104 18:19:18 -428.005648 1.2887 BFGS: 105 18:19:18 -428.097539 1.2768 BFGS: 106 18:19:18 -428.187047 1.2653 BFGS: 107 18:19:18 -428.274208 1.2542 BFGS: 108 18:19:18 -428.359048 1.2433 BFGS: 109 18:19:18 -428.441591 1.2328 BFGS: 110 18:19:19 -428.521854 1.2224 BFGS: 111 18:19:19 -428.599850 1.2124 BFGS: 112 18:19:19 -428.675587 1.2025 BFGS: 113 18:19:19 -428.749069 1.1929 BFGS: 114 18:19:19 -428.820296 1.1834 BFGS: 115 18:19:19 -428.889265 1.1741 BFGS: 116 18:19:19 -429.322089 1.1612 BFGS: 117 18:19:19 -429.386032 1.1548 BFGS: 118 18:19:19 -429.448496 1.1470 BFGS: 119 18:19:19 -429.508926 1.1390 BFGS: 120 18:19:19 -429.567118 1.1309 BFGS: 121 18:19:19 -429.622997 1.1228 BFGS: 122 18:19:19 -429.508357 1.1088 BFGS: 123 18:19:19 -429.559433 1.1018 BFGS: 124 18:19:19 -429.607848 1.0954 BFGS: 125 18:19:19 -429.653733 1.0891 BFGS: 126 18:19:19 -429.697120 1.0829 BFGS: 127 18:19:19 -430.767782 1.2086 BFGS: 128 18:19:19 -430.814260 1.2056 BFGS: 129 18:19:19 -430.873071 1.2062 BFGS: 130 18:19:19 -430.935554 1.2151 BFGS: 131 18:19:19 -430.994966 1.2339 BFGS: 132 18:19:19 -431.043814 1.2634 BFGS: 133 18:19:19 -431.075727 1.3006 BFGS: 134 18:19:19 -431.091547 1.3005 BFGS: 135 18:19:19 -431.134303 1.2570 BFGS: 136 18:19:20 -431.163127 1.1834 BFGS: 137 18:19:20 -431.199242 1.0472 BFGS: 138 18:19:20 -431.231586 0.9221 BFGS: 139 18:19:20 -431.287736 0.7032 BFGS: 140 18:19:20 -431.362912 0.4525 BFGS: 141 18:19:20 -431.466614 0.3121 BFGS: 142 18:19:20 -431.522969 0.2595 BFGS: 143 18:19:20 -431.541688 0.2472 BFGS: 144 18:19:20 -431.548701 0.2807 BFGS: 145 18:19:20 -431.750048 0.3241 BFGS: 146 18:19:20 -431.755394 0.3357 BFGS: 147 18:19:20 -431.761885 0.3510 BFGS: 148 18:19:20 -431.763886 0.3459 BFGS: 149 18:19:20 -431.765314 0.3384 BFGS: 150 18:19:20 -431.765441 0.3375 BFGS: 151 18:19:20 -431.768212 0.3209 BFGS: 152 18:19:20 -431.773077 0.3009 BFGS: 153 18:19:20 -431.786343 0.2715 BFGS: 154 18:19:20 -431.816168 0.2737 BFGS: 155 18:19:20 -431.875559 0.2602 BFGS: 156 18:19:20 -431.955876 0.3279 BFGS: 157 18:19:20 -432.012832 0.2210 BFGS: 158 18:19:20 -432.029160 0.0679 BFGS: 159 18:19:20 -432.030845 0.0233 BFGS: 160 18:19:20 -432.030931 0.0230 BFGS: 161 18:19:21 -432.030956 0.0226 BFGS: 162 18:19:21 -432.030990 0.0216 BFGS: 163 18:19:21 -432.031007 0.0211 BFGS: 164 18:19:21 -432.031094 0.0192 BFGS: 165 18:19:21 -432.031249 0.0228 BFGS: 166 18:19:21 -432.031591 0.0256 BFGS: 167 18:19:21 -432.032044 0.0219 BFGS: 168 18:19:21 -432.032376 0.0107 BFGS: 169 18:19:21 -432.032466 0.0021 BFGS: 170 18:19:21 -432.032474 0.0003 BFGS: 171 18:19:21 -432.032474 0.0000 BFGS: 172 18:19:21 -432.032474 0.0000 BFGS: 173 18:19:21 -432.032474 0.0000 BFGS: 174 18:19:21 -432.032474 0.0000 BFGS: 175 18:19:21 -432.032474 0.0000 Minimization converged after 175 steps. Maximum force component: 3.5915018382976075e-09 eV/Angstrom Maximum stress component: 2.6037065104102907e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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. 0. 0. ] [0.5 0.5 0.5 ] [0.10566515 0.10566515 0.10566515] [0.89433485 0.89433485 0.10566515] [0.89433485 0.10566515 0.89433485] [0.10566515 0.89433485 0.89433485] [0.60566515 0.60566515 0.60566515] [0.39433485 0.39433485 0.60566515] [0.39433485 0.60566515 0.39433485] [0.60566515 0.39433485 0.39433485] [0.06859201 0.06859201 0.28518939] [0.93140799 0.93140799 0.28518939] [0.93140799 0.06859201 0.71481061] [0.06859201 0.93140799 0.71481061] [0.28518939 0.06859201 0.06859201] [0.28518939 0.93140799 0.93140799] [0.71481061 0.93140799 0.06859201] [0.71481061 0.06859201 0.93140799] [0.06859201 0.28518939 0.06859201] [0.93140799 0.28518939 0.93140799] [0.06859201 0.71481061 0.93140799] [0.93140799 0.71481061 0.06859201] [0.56859201 0.56859201 0.78518939] [0.43140799 0.43140799 0.78518939] [0.43140799 0.56859201 0.21481061] [0.56859201 0.43140799 0.21481061] [0.78518939 0.56859201 0.56859201] [0.78518939 0.43140799 0.43140799] [0.21481061 0.43140799 0.56859201] [0.21481061 0.56859201 0.43140799] [0.56859201 0.78518939 0.56859201] [0.43140799 0.78518939 0.43140799] [0.56859201 0.21481061 0.43140799] [0.43140799 0.21481061 0.56859201] [0.52186167 0.86706444 0.73779522] [0.47813833 0.13293556 0.73779522] [0.47813833 0.86706444 0.26220478] [0.52186167 0.13293556 0.26220478] [0.73779522 0.52186167 0.86706444] [0.73779522 0.47813833 0.13293556] [0.26220478 0.47813833 0.86706444] [0.26220478 0.52186167 0.13293556] [0.86706444 0.73779522 0.52186167] [0.13293556 0.73779522 0.47813833] [0.86706444 0.26220478 0.47813833] [0.13293556 0.26220478 0.52186167] [0.86706444 0.52186167 0.73779522] [0.13293556 0.47813833 0.73779522] [0.86706444 0.47813833 0.26220478] [0.13293556 0.52186167 0.26220478] [0.52186167 0.73779522 0.86706444] [0.47813833 0.73779522 0.13293556] [0.47813833 0.26220478 0.86706444] [0.52186167 0.26220478 0.13293556] [0.73779522 0.86706444 0.52186167] [0.73779522 0.13293556 0.47813833] [0.26220478 0.86706444 0.47813833] [0.26220478 0.13293556 0.52186167] [0.02186167 0.36706444 0.23779522] [0.97813833 0.63293556 0.23779522] [0.97813833 0.36706444 0.76220478] [0.02186167 0.63293556 0.76220478] [0.23779522 0.02186167 0.36706444] [0.23779522 0.97813833 0.63293556] [0.76220478 0.97813833 0.36706444] [0.76220478 0.02186167 0.63293556] [0.36706444 0.23779522 0.02186167] [0.63293556 0.23779522 0.97813833] [0.36706444 0.76220478 0.97813833] [0.63293556 0.76220478 0.02186167] [0.36706444 0.02186167 0.23779522] [0.63293556 0.97813833 0.23779522] [0.36706444 0.97813833 0.76220478] [0.63293556 0.02186167 0.76220478] [0.02186167 0.23779522 0.36706444] [0.97813833 0.23779522 0.63293556] [0.97813833 0.76220478 0.36706444] [0.02186167 0.76220478 0.63293556] [0.23779522 0.36706444 0.02186167] [0.23779522 0.63293556 0.97813833] [0.76220478 0.36706444 0.97813833] [0.76220478 0.63293556 0.02186167]] cellpar = Cell([[11.497165290348299, 1.6294736384217414e-31, -5.929220121382224e-32], [-1.9444429659586741e-31, 11.497165290348299, -1.1842866064601516e-17], [4.973407109966757e-32, -1.1842866064601434e-17, 11.497165290348299]]) forces = [[-1.88951338e-31 1.88951338e-31 1.88951338e-31] [ 2.83427007e-31 2.83427007e-31 2.83427007e-31] [-3.59150184e-09 -3.59150184e-09 -3.59150184e-09] [ 3.59150184e-09 3.59150184e-09 -3.59150184e-09] [ 3.59150184e-09 -3.59150184e-09 3.59150184e-09] [-3.59150184e-09 3.59150184e-09 3.59150184e-09] [-3.59150184e-09 -3.59150184e-09 -3.59150184e-09] [ 3.59150184e-09 3.59150184e-09 -3.59150184e-09] [ 3.59150184e-09 -3.59150184e-09 3.59150184e-09] [-3.59150184e-09 3.59150184e-09 3.59150184e-09] [ 1.43868026e-09 1.43868026e-09 9.55973935e-10] [-1.43868026e-09 -1.43868026e-09 9.55973935e-10] [-1.43868026e-09 1.43868026e-09 -9.55973935e-10] [ 1.43868026e-09 -1.43868026e-09 -9.55973935e-10] [ 9.55973935e-10 1.43868026e-09 1.43868026e-09] [ 9.55973935e-10 -1.43868026e-09 -1.43868026e-09] [-9.55973935e-10 -1.43868026e-09 1.43868026e-09] [-9.55973935e-10 1.43868026e-09 -1.43868026e-09] [ 1.43868026e-09 9.55973935e-10 1.43868026e-09] [-1.43868026e-09 9.55973935e-10 -1.43868026e-09] [ 1.43868026e-09 -9.55973935e-10 -1.43868026e-09] [-1.43868026e-09 -9.55973935e-10 1.43868026e-09] [ 1.43868026e-09 1.43868026e-09 9.55973935e-10] [-1.43868026e-09 -1.43868026e-09 9.55973935e-10] [-1.43868026e-09 1.43868026e-09 -9.55973935e-10] [ 1.43868026e-09 -1.43868026e-09 -9.55973935e-10] [ 9.55973935e-10 1.43868026e-09 1.43868026e-09] [ 9.55973935e-10 -1.43868026e-09 -1.43868026e-09] [-9.55973935e-10 -1.43868026e-09 1.43868026e-09] [-9.55973935e-10 1.43868026e-09 -1.43868026e-09] [ 1.43868026e-09 9.55973935e-10 1.43868026e-09] [-1.43868026e-09 9.55973935e-10 -1.43868026e-09] [ 1.43868026e-09 -9.55973935e-10 -1.43868026e-09] [-1.43868026e-09 -9.55973935e-10 1.43868026e-09] [-1.31568704e-09 -3.28834320e-09 -3.24607708e-10] [ 1.31568704e-09 3.28834320e-09 -3.24607708e-10] [ 1.31568704e-09 -3.28834320e-09 3.24607708e-10] [-1.31568704e-09 3.28834320e-09 3.24607708e-10] [-3.24607708e-10 -1.31568704e-09 -3.28834320e-09] [-3.24607708e-10 1.31568704e-09 3.28834320e-09] [ 3.24607708e-10 1.31568704e-09 -3.28834320e-09] [ 3.24607708e-10 -1.31568704e-09 3.28834320e-09] [-3.28834320e-09 -3.24607708e-10 -1.31568704e-09] [ 3.28834320e-09 -3.24607708e-10 1.31568704e-09] [-3.28834320e-09 3.24607708e-10 1.31568704e-09] [ 3.28834320e-09 3.24607708e-10 -1.31568704e-09] [-3.28834320e-09 -1.31568704e-09 -3.24607708e-10] [ 3.28834320e-09 1.31568704e-09 -3.24607708e-10] [-3.28834320e-09 1.31568704e-09 3.24607708e-10] [ 3.28834320e-09 -1.31568704e-09 3.24607708e-10] [-1.31568704e-09 -3.24607708e-10 -3.28834320e-09] [ 1.31568704e-09 -3.24607708e-10 3.28834320e-09] [ 1.31568704e-09 3.24607708e-10 -3.28834320e-09] [-1.31568704e-09 3.24607708e-10 3.28834320e-09] [-3.24607708e-10 -3.28834320e-09 -1.31568704e-09] [-3.24607708e-10 3.28834320e-09 1.31568704e-09] [ 3.24607708e-10 -3.28834320e-09 1.31568704e-09] [ 3.24607708e-10 3.28834320e-09 -1.31568704e-09] [-1.31568704e-09 -3.28834320e-09 -3.24607708e-10] [ 1.31568704e-09 3.28834320e-09 -3.24607708e-10] [ 1.31568704e-09 -3.28834320e-09 3.24607708e-10] [-1.31568704e-09 3.28834320e-09 3.24607708e-10] [-3.24607708e-10 -1.31568704e-09 -3.28834320e-09] [-3.24607708e-10 1.31568704e-09 3.28834320e-09] [ 3.24607708e-10 1.31568704e-09 -3.28834320e-09] [ 3.24607708e-10 -1.31568704e-09 3.28834320e-09] [-3.28834320e-09 -3.24607708e-10 -1.31568704e-09] [ 3.28834320e-09 -3.24607708e-10 1.31568704e-09] [-3.28834320e-09 3.24607708e-10 1.31568704e-09] [ 3.28834320e-09 3.24607708e-10 -1.31568704e-09] [-3.28834320e-09 -1.31568704e-09 -3.24607708e-10] [ 3.28834320e-09 1.31568704e-09 -3.24607708e-10] [-3.28834320e-09 1.31568704e-09 3.24607708e-10] [ 3.28834320e-09 -1.31568704e-09 3.24607708e-10] [-1.31568704e-09 -3.24607708e-10 -3.28834320e-09] [ 1.31568704e-09 -3.24607708e-10 3.28834320e-09] [ 1.31568704e-09 3.24607708e-10 -3.28834320e-09] [-1.31568704e-09 3.24607708e-10 3.28834320e-09] [-3.24607708e-10 -3.28834320e-09 -1.31568704e-09] [-3.24607708e-10 3.28834320e-09 1.31568704e-09] [ 3.24607708e-10 -3.28834320e-09 1.31568704e-09] [ 3.24607708e-10 3.28834320e-09 -1.31568704e-09]] stress = [-2.60370651e-11 -2.60370651e-11 -2.60370651e-11 3.13223042e-27 7.62821769e-59 2.45346606e-59] energy per atom = -5.268688712919017 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0