element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 14:42:52 -259.395464 0.240499 BFGS: 1 14:42:52 -259.406425 0.240882 BFGS: 2 14:42:52 -259.437727 0.236702 BFGS: 3 14:42:52 -259.445630 0.231474 BFGS: 4 14:42:52 -259.472689 0.200228 BFGS: 5 14:42:52 -259.479670 0.190019 BFGS: 6 14:42:52 -259.493514 0.170049 BFGS: 7 14:42:52 -259.507611 0.150395 BFGS: 8 14:42:52 -259.523787 0.134889 BFGS: 9 14:42:52 -259.538218 0.153019 BFGS: 10 14:42:52 -259.551454 0.138950 BFGS: 11 14:42:52 -259.564521 0.112196 BFGS: 12 14:42:52 -259.573749 0.079416 BFGS: 13 14:42:52 -259.577721 0.060592 BFGS: 14 14:42:52 -259.579188 0.047666 BFGS: 15 14:42:52 -259.580444 0.040061 BFGS: 16 14:42:52 -259.581975 0.042002 BFGS: 17 14:42:52 -259.583507 0.048686 BFGS: 18 14:42:52 -259.584718 0.037634 BFGS: 19 14:42:52 -259.585469 0.026126 BFGS: 20 14:42:52 -259.585880 0.022775 BFGS: 21 14:42:52 -259.586119 0.016245 BFGS: 22 14:42:53 -259.586276 0.016726 BFGS: 23 14:42:53 -259.586374 0.017130 BFGS: 24 14:42:53 -259.586425 0.018092 BFGS: 25 14:42:53 -259.586455 0.018752 BFGS: 26 14:42:53 -259.586488 0.019146 BFGS: 27 14:42:53 -259.586540 0.019141 BFGS: 28 14:42:53 -259.586612 0.018353 BFGS: 29 14:42:53 -259.586692 0.016676 BFGS: 30 14:42:53 -259.586760 0.014691 BFGS: 31 14:42:53 -259.586814 0.013053 BFGS: 32 14:42:54 -259.586862 0.011943 BFGS: 33 14:42:54 -259.586906 0.011351 BFGS: 34 14:42:54 -259.586949 0.011131 BFGS: 35 14:42:54 -259.586995 0.010989 BFGS: 36 14:42:54 -259.587055 0.010595 BFGS: 37 14:42:54 -259.587142 0.012889 BFGS: 38 14:42:54 -259.587267 0.016932 BFGS: 39 14:42:55 -259.587424 0.018166 BFGS: 40 14:42:55 -259.587571 0.013514 BFGS: 41 14:42:55 -259.587661 0.010266 BFGS: 42 14:42:55 -259.587698 0.008263 BFGS: 43 14:42:55 -259.587714 0.006372 BFGS: 44 14:42:55 -259.587726 0.007377 BFGS: 45 14:42:56 -259.587737 0.006783 BFGS: 46 14:42:56 -259.587744 0.004377 BFGS: 47 14:42:56 -259.587747 0.001723 BFGS: 48 14:42:56 -259.587748 0.001102 BFGS: 49 14:42:56 -259.587748 0.001025 BFGS: 50 14:42:56 -259.587748 0.000615 BFGS: 51 14:42:56 -259.587749 0.000209 BFGS: 52 14:42:56 -259.587749 0.000071 BFGS: 53 14:42:57 -259.587749 0.000031 BFGS: 54 14:42:57 -259.587749 0.000016 BFGS: 55 14:42:57 -259.587749 0.000005 BFGS: 56 14:42:57 -259.587749 0.000001 BFGS: 57 14:42:57 -259.587749 0.000001 BFGS: 58 14:42:57 -259.587749 0.000000 BFGS: 59 14:42:58 -259.587749 0.000000 BFGS: 60 14:42:58 -259.587749 0.000000 BFGS: 61 14:42:58 -259.587749 0.000000 BFGS: 62 14:42:58 -259.587749 0.000000 BFGS: 63 14:42:59 -259.587749 0.000000 BFGS: 64 14:42:59 -259.587749 0.000000 BFGS: 65 14:42:59 -259.587749 0.000000 Minimization converged after 65 steps. Maximum force component: 7.426482989240494e-09 eV/Angstrom Maximum stress component: 3.762840813028267e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.27619728e-01] [6.66666663e-01 3.33333337e-01 5.72380272e-01] [3.33333330e-01 6.66666670e-01 5.71915308e-01] [6.66666663e-01 3.33333337e-01 4.28084692e-01] [1.33704576e-01 8.66295424e-01 4.99836572e-01] [1.33704576e-01 2.67409161e-01 4.99836572e-01] [7.32590839e-01 8.66295424e-01 4.99836572e-01] [8.66295418e-01 1.33704582e-01 5.00163428e-01] [2.67409155e-01 1.33704582e-01 5.00163428e-01] [8.66295418e-01 7.32590845e-01 5.00163428e-01] [2.08089476e-01 7.91910524e-01 6.22548153e-01] [2.08089476e-01 4.16178962e-01 6.22548153e-01] [5.83821038e-01 7.91910524e-01 6.22548153e-01] [7.91910517e-01 2.08089483e-01 3.77451847e-01] [4.16178955e-01 2.08089483e-01 3.77451847e-01] [7.91910517e-01 5.83821045e-01 3.77451847e-01] [2.08021450e-01 7.91978550e-01 3.77093377e-01] [2.08021450e-01 4.16042911e-01 3.77093377e-01] [5.83957089e-01 7.91978550e-01 3.77093377e-01] [7.91978543e-01 2.08021457e-01 6.22906623e-01] [4.16042904e-01 2.08021457e-01 6.22906623e-01] [7.91978543e-01 5.83957096e-01 6.22906623e-01] [6.20310425e-01 4.15311529e-04 2.93609033e-01] [9.99584688e-01 6.19895123e-01 2.93609033e-01] [3.80104877e-01 3.79689575e-01 2.93609033e-01] [4.15304863e-04 6.20310431e-01 7.06390967e-01] [6.19895116e-01 9.99584695e-01 7.06390967e-01] [3.79689569e-01 3.80104884e-01 7.06390967e-01] [3.79689569e-01 9.99584695e-01 7.06390967e-01] [4.15304863e-04 3.80104884e-01 7.06390967e-01] [6.19895116e-01 6.20310431e-01 7.06390967e-01] [9.99584688e-01 3.79689575e-01 2.93609033e-01] [3.80104877e-01 4.15311529e-04 2.93609033e-01] [6.20310425e-01 6.19895123e-01 2.93609033e-01] [7.54785700e-01 7.55358382e-01 1.71604239e-01] [2.44641618e-01 9.99427327e-01 1.71604239e-01] [5.72672894e-04 2.45214300e-01 1.71604239e-01] [7.55358376e-01 7.54785706e-01 8.28395761e-01] [9.99427320e-01 2.44641624e-01 8.28395761e-01] [2.45214294e-01 5.72679561e-04 8.28395761e-01] [2.45214294e-01 2.44641624e-01 8.28395761e-01] [7.55358376e-01 5.72679561e-04 8.28395761e-01] [9.99427320e-01 7.54785706e-01 8.28395761e-01] [2.44641618e-01 2.45214300e-01 1.71604239e-01] [5.72672894e-04 7.55358382e-01 1.71604239e-01] [7.54785700e-01 9.99427327e-01 1.71604239e-01] [5.77686066e-01 9.10562191e-01 5.66880406e-02] [8.94378088e-02 6.67123885e-01 5.66880406e-02] [3.32876115e-01 4.22313934e-01 5.66880406e-02] [9.10562185e-01 5.77686072e-01 9.43311959e-01] [6.67123878e-01 8.94378155e-02 9.43311959e-01] [4.22313928e-01 3.32876122e-01 9.43311959e-01] [4.22313928e-01 8.94378155e-02 9.43311959e-01] [9.10562185e-01 3.32876122e-01 9.43311959e-01] [6.67123878e-01 5.77686072e-01 9.43311959e-01] [8.94378088e-02 4.22313934e-01 5.66880406e-02] [3.32876115e-01 9.10562191e-01 5.66880406e-02] [5.77686066e-01 6.67123885e-01 5.66880406e-02]] cellpar = Cell([[9.930825905641163, 1.1894866536007403e-17, 4.93675238765042e-37], [-4.965412952820581, 8.60034751484584, -5.692246582331051e-38], [-2.8455967696920706e-37, 1.1424865773156705e-36, 16.05594348799118]]) forces = [[ 6.52836693e-31 1.13074632e-30 3.28703724e-10] [ 6.52836693e-31 1.13074632e-30 -3.28703724e-10] [-1.26487109e-30 1.13074632e-30 6.84051873e-09] [ 2.61134677e-30 -1.13074632e-30 -6.84051873e-09] [-6.46844219e-10 3.73455684e-10 -2.98744312e-09] [ 8.47341729e-26 -7.46911368e-10 -2.98744312e-09] [ 6.46844219e-10 3.73455684e-10 -2.98744312e-09] [ 6.46844219e-10 -3.73455684e-10 2.98744312e-09] [-6.46844219e-10 -3.73455684e-10 2.98744312e-09] [-8.47341729e-26 7.46911368e-10 2.98744312e-09] [ 5.79824615e-09 -3.34761898e-09 -1.36744842e-09] [-1.76761017e-25 6.69523796e-09 -1.36744842e-09] [-5.79824615e-09 -3.34761898e-09 -1.36744842e-09] [-5.79824615e-09 3.34761898e-09 1.36744842e-09] [ 5.79824615e-09 3.34761898e-09 1.36744842e-09] [ 1.20358435e-24 -6.69523796e-09 1.36744842e-09] [-4.25810219e-09 2.45841645e-09 -8.94902874e-10] [ 6.21783949e-25 -4.91683290e-09 -8.94902874e-10] [ 4.25810219e-09 2.45841645e-09 -8.94902874e-10] [ 4.25810219e-09 -2.45841645e-09 8.94902874e-10] [-4.25810219e-09 -2.45841645e-09 8.94902874e-10] [-1.08372283e-25 4.91683290e-09 8.94902874e-10] [ 1.03215020e-09 -2.13461703e-09 -6.49472672e-10] [ 1.33255748e-09 1.96117681e-09 -6.49472672e-10] [-2.36470768e-09 1.73440220e-10 -6.49472672e-10] [-2.36470768e-09 -1.73440220e-10 6.49472672e-10] [ 1.03215020e-09 2.13461703e-09 6.49472672e-10] [ 1.33255748e-09 -1.96117681e-09 6.49472672e-10] [-1.03215020e-09 2.13461703e-09 6.49472672e-10] [-1.33255748e-09 -1.96117681e-09 6.49472672e-10] [ 2.36470768e-09 -1.73440220e-10 6.49472672e-10] [ 2.36470768e-09 1.73440220e-10 -6.49472672e-10] [-1.03215020e-09 -2.13461703e-09 -6.49472672e-10] [-1.33255748e-09 1.96117681e-09 -6.49472672e-10] [-4.91302398e-09 5.73882819e-09 2.05488232e-09] [-2.51345901e-09 -7.12421767e-09 2.05488232e-09] [ 7.42648299e-09 1.38538948e-09 2.05488232e-09] [ 7.42648299e-09 -1.38538948e-09 -2.05488232e-09] [-4.91302398e-09 -5.73882819e-09 -2.05488232e-09] [-2.51345901e-09 7.12421767e-09 -2.05488232e-09] [ 4.91302398e-09 -5.73882819e-09 -2.05488232e-09] [ 2.51345901e-09 7.12421767e-09 -2.05488232e-09] [-7.42648299e-09 -1.38538948e-09 -2.05488232e-09] [-7.42648299e-09 1.38538948e-09 2.05488232e-09] [ 4.91302398e-09 5.73882819e-09 2.05488232e-09] [ 2.51345901e-09 -7.12421767e-09 2.05488232e-09] [-5.86078404e-09 -3.76207989e-09 1.29038923e-09] [ 6.18844878e-09 -3.19454792e-09 1.29038923e-09] [-3.27664737e-10 6.95662782e-09 1.29038923e-09] [-3.27664737e-10 -6.95662782e-09 -1.29038923e-09] [-5.86078404e-09 3.76207989e-09 -1.29038923e-09] [ 6.18844878e-09 3.19454792e-09 -1.29038923e-09] [ 5.86078404e-09 3.76207989e-09 -1.29038923e-09] [-6.18844878e-09 3.19454792e-09 -1.29038923e-09] [ 3.27664737e-10 -6.95662782e-09 -1.29038923e-09] [ 3.27664737e-10 6.95662782e-09 1.29038923e-09] [ 5.86078404e-09 -3.76207989e-09 1.29038923e-09] [-6.18844878e-09 -3.19454792e-09 1.29038923e-09]] stress = [ 2.39448888e-11 2.39448888e-11 -3.76284081e-11 -1.05392648e-47 -1.05358488e-48 -6.63052970e-27] energy per atom = -4.475650837234121 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0