element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: SW_StillingerWeber_1985_Si__MO_405512056662_006 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:36:03 -433.675308 1.350751 BFGS: 1 16:36:03 -434.396442 0.958606 BFGS: 2 16:36:04 -434.813537 0.455033 BFGS: 3 16:36:04 -434.925186 0.393168 BFGS: 4 16:36:04 -435.044095 0.283053 BFGS: 5 16:36:04 -435.099595 0.266256 BFGS: 6 16:36:04 -435.144714 0.224224 BFGS: 7 16:36:04 -435.181540 0.223373 BFGS: 8 16:36:05 -435.215373 0.200624 BFGS: 9 16:36:05 -435.238740 0.133165 BFGS: 10 16:36:05 -435.252581 0.125938 BFGS: 11 16:36:05 -435.262253 0.120284 BFGS: 12 16:36:06 -435.271656 0.116037 BFGS: 13 16:36:06 -435.280482 0.113354 BFGS: 14 16:36:06 -435.288409 0.111057 BFGS: 15 16:36:06 -435.295345 0.107491 BFGS: 16 16:36:07 -435.301152 0.101809 BFGS: 17 16:36:07 -435.305387 0.095069 BFGS: 18 16:36:07 -435.308143 0.089212 BFGS: 19 16:36:08 -435.309910 0.085192 BFGS: 20 16:36:08 -435.311185 0.082660 BFGS: 21 16:36:09 -435.312445 0.080411 BFGS: 22 16:36:09 -435.314169 0.076895 BFGS: 23 16:36:09 -435.316727 0.070293 BFGS: 24 16:36:09 -435.320028 0.060322 BFGS: 25 16:36:10 -435.323303 0.047412 BFGS: 26 16:36:10 -435.325852 0.044740 BFGS: 27 16:36:10 -435.327697 0.054076 BFGS: 28 16:36:10 -435.329148 0.063496 BFGS: 29 16:36:10 -435.330373 0.054742 BFGS: 30 16:36:10 -435.331583 0.045848 BFGS: 31 16:36:10 -435.333129 0.056412 BFGS: 32 16:36:10 -435.335179 0.074356 BFGS: 33 16:36:10 -435.337236 0.068219 BFGS: 34 16:36:10 -435.338492 0.047020 BFGS: 35 16:36:10 -435.338983 0.047165 BFGS: 36 16:36:11 -435.339180 0.046905 BFGS: 37 16:36:11 -435.339304 0.046574 BFGS: 38 16:36:11 -435.339410 0.046212 BFGS: 39 16:36:11 -435.339551 0.045665 BFGS: 40 16:36:11 -435.339818 0.044487 BFGS: 41 16:36:11 -435.340350 0.041854 BFGS: 42 16:36:11 -435.341278 0.047431 BFGS: 43 16:36:11 -435.342413 0.047054 BFGS: 44 16:36:11 -435.343547 0.038449 BFGS: 45 16:36:11 -435.344605 0.025971 BFGS: 46 16:36:12 -435.345367 0.029177 BFGS: 47 16:36:12 -435.346278 0.028162 BFGS: 48 16:36:12 -435.346934 0.024118 BFGS: 49 16:36:12 -435.347370 0.015384 BFGS: 50 16:36:12 -435.347640 0.014401 BFGS: 51 16:36:12 -435.347853 0.014972 BFGS: 52 16:36:12 -435.348000 0.007847 BFGS: 53 16:36:12 -435.348077 0.006056 BFGS: 54 16:36:13 -435.348117 0.006084 BFGS: 55 16:36:13 -435.348147 0.006457 BFGS: 56 16:36:13 -435.348168 0.004315 BFGS: 57 16:36:13 -435.348179 0.004167 BFGS: 58 16:36:13 -435.348184 0.002790 BFGS: 59 16:36:13 -435.348187 0.001288 BFGS: 60 16:36:13 -435.348188 0.000866 BFGS: 61 16:36:14 -435.348188 0.000590 BFGS: 62 16:36:14 -435.348189 0.000515 BFGS: 63 16:36:14 -435.348189 0.000509 BFGS: 64 16:36:14 -435.348189 0.000523 BFGS: 65 16:36:14 -435.348189 0.000548 BFGS: 66 16:36:14 -435.348190 0.000357 BFGS: 67 16:36:15 -435.348190 0.000227 BFGS: 68 16:36:15 -435.348190 0.000119 BFGS: 69 16:36:15 -435.348190 0.000074 BFGS: 70 16:36:15 -435.348190 0.000035 BFGS: 71 16:36:15 -435.348190 0.000016 BFGS: 72 16:36:15 -435.348190 0.000005 BFGS: 73 16:36:15 -435.348190 0.000002 BFGS: 74 16:36:16 -435.348190 0.000001 BFGS: 75 16:36:16 -435.348190 0.000001 BFGS: 76 16:36:16 -435.348190 0.000000 BFGS: 77 16:36:16 -435.348190 0.000000 BFGS: 78 16:36:16 -435.348190 0.000000 BFGS: 79 16:36:16 -435.348190 0.000000 BFGS: 80 16:36:16 -435.348190 0.000000 Minimization converged after 80 steps. Maximum force component: 8.140242391656886e-09 eV/Angstrom Maximum stress component: 7.119912593577091e-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', '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 = [[3.63655891e-34 0.00000000e+00 7.70509065e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89459893e-01 9.45975973e-01] [0.00000000e+00 8.10540107e-01 9.45975973e-01] [3.10540107e-01 5.00000000e-01 4.45975973e-01] [6.89459893e-01 5.00000000e-01 4.45975973e-01] [5.00000000e-01 6.89459893e-01 5.54024027e-01] [5.00000000e-01 3.10540107e-01 5.54024027e-01] [1.89459893e-01 0.00000000e+00 5.40240269e-02] [8.10540107e-01 4.03429205e-33 5.40240269e-02] [0.00000000e+00 1.26305965e-01 8.51420593e-01] [5.96454829e-33 8.73694035e-01 8.51420593e-01] [3.73694035e-01 5.00000000e-01 3.51420593e-01] [6.26305965e-01 5.00000000e-01 3.51420593e-01] [5.00000000e-01 6.26305965e-01 6.48579407e-01] [5.00000000e-01 3.73694035e-01 6.48579407e-01] [1.26305965e-01 0.00000000e+00 1.48579407e-01] [8.73694035e-01 0.00000000e+00 1.48579407e-01] [1.72601910e-34 3.80546005e-01 5.21813698e-01] [1.56797071e-33 6.19453995e-01 5.21813698e-01] [1.19453995e-01 5.00000000e-01 2.18136983e-02] [8.80546005e-01 5.00000000e-01 2.18136983e-02] [5.00000000e-01 8.80546005e-01 9.78186302e-01] [5.00000000e-01 1.19453995e-01 9.78186302e-01] [3.80546005e-01 0.00000000e+00 4.78186302e-01] [6.19453995e-01 0.00000000e+00 4.78186302e-01] [0.00000000e+00 2.34476145e-01 5.99757996e-01] [1.05000869e-32 7.65523855e-01 5.99757996e-01] [2.65523855e-01 5.00000000e-01 9.97579963e-02] [7.34476145e-01 5.00000000e-01 9.97579963e-02] [5.00000000e-01 7.34476145e-01 9.00242004e-01] [5.00000000e-01 2.65523855e-01 9.00242004e-01] [2.34476145e-01 2.69502488e-33 4.00242004e-01] [7.65523855e-01 1.08225037e-32 4.00242004e-01] [4.73479929e-33 3.78966991e-01 6.74574178e-01] [1.26530615e-32 6.21033009e-01 6.74574178e-01] [1.21033009e-01 5.00000000e-01 1.74574178e-01] [8.78966991e-01 5.00000000e-01 1.74574178e-01] [5.00000000e-01 8.78966991e-01 8.25425822e-01] [5.00000000e-01 1.21033009e-01 8.25425822e-01] [3.78966991e-01 0.00000000e+00 3.25425822e-01] [6.21033009e-01 0.00000000e+00 3.25425822e-01] [1.84912260e-01 3.16009517e-01 4.70920982e-01] [8.15087740e-01 6.83990483e-01 4.70920982e-01] [1.83990483e-01 6.84912260e-01 9.70920982e-01] [8.16009517e-01 3.15087740e-01 9.70920982e-01] [3.15087740e-01 8.16009517e-01 2.90790181e-02] [6.84912260e-01 1.83990483e-01 2.90790181e-02] [3.16009517e-01 1.84912260e-01 5.29079018e-01] [6.83990483e-01 8.15087740e-01 5.29079018e-01] [3.15087740e-01 1.83990483e-01 2.90790181e-02] [6.84912260e-01 8.16009517e-01 2.90790181e-02] [3.16009517e-01 8.15087740e-01 5.29079018e-01] [6.83990483e-01 1.84912260e-01 5.29079018e-01] [1.84912260e-01 6.83990483e-01 4.70920982e-01] [8.15087740e-01 3.16009517e-01 4.70920982e-01] [1.83990483e-01 3.15087740e-01 9.70920982e-01] [8.16009517e-01 6.84912260e-01 9.70920982e-01] [2.03580239e-01 1.20360370e-01 6.09915101e-01] [7.96419761e-01 8.79639630e-01 6.09915101e-01] [3.79639630e-01 7.03580239e-01 1.09915101e-01] [6.20360370e-01 2.96419761e-01 1.09915101e-01] [2.96419761e-01 6.20360370e-01 8.90084899e-01] [7.03580239e-01 3.79639630e-01 8.90084899e-01] [1.20360370e-01 2.03580239e-01 3.90084899e-01] [8.79639630e-01 7.96419761e-01 3.90084899e-01] [2.96419761e-01 3.79639630e-01 8.90084899e-01] [7.03580239e-01 6.20360370e-01 8.90084899e-01] [1.20360370e-01 7.96419761e-01 3.90084899e-01] [8.79639630e-01 2.03580239e-01 3.90084899e-01] [2.03580239e-01 8.79639630e-01 6.09915101e-01] [7.96419761e-01 1.20360370e-01 6.09915101e-01] [3.79639630e-01 2.96419761e-01 1.09915101e-01] [6.20360370e-01 7.03580239e-01 1.09915101e-01] [3.21587337e-01 2.38809959e-01 6.80747871e-01] [6.78412663e-01 7.61190041e-01 6.80747871e-01] [2.61190041e-01 8.21587337e-01 1.80747871e-01] [7.38809959e-01 1.78412663e-01 1.80747871e-01] [1.78412663e-01 7.38809959e-01 8.19252129e-01] [8.21587337e-01 2.61190041e-01 8.19252129e-01] [2.38809959e-01 3.21587337e-01 3.19252129e-01] [7.61190041e-01 6.78412663e-01 3.19252129e-01] [1.78412663e-01 2.61190041e-01 8.19252129e-01] [8.21587337e-01 7.38809959e-01 8.19252129e-01] [2.38809959e-01 6.78412663e-01 3.19252129e-01] [7.61190041e-01 3.21587337e-01 3.19252129e-01] [3.21587337e-01 7.61190041e-01 6.80747871e-01] [6.78412663e-01 2.38809959e-01 6.80747871e-01] [2.61190041e-01 1.78412663e-01 1.80747871e-01] [7.38809959e-01 8.21587337e-01 1.80747871e-01] [1.81795635e-01 3.83519826e-01 7.32059900e-01] [8.18204365e-01 6.16480174e-01 7.32059900e-01] [1.16480174e-01 6.81795635e-01 2.32059900e-01] [8.83519826e-01 3.18204365e-01 2.32059900e-01] [3.18204365e-01 8.83519826e-01 7.67940100e-01] [6.81795635e-01 1.16480174e-01 7.67940100e-01] [3.83519826e-01 1.81795635e-01 2.67940100e-01] [6.16480174e-01 8.18204365e-01 2.67940100e-01] [3.18204365e-01 1.16480174e-01 7.67940100e-01] [6.81795635e-01 8.83519826e-01 7.67940100e-01] [3.83519826e-01 8.18204365e-01 2.67940100e-01] [6.16480174e-01 1.81795635e-01 2.67940100e-01] [1.81795635e-01 6.16480174e-01 7.32059900e-01] [8.18204365e-01 3.83519826e-01 7.32059900e-01] [1.16480174e-01 3.18204365e-01 2.32059900e-01] [8.83519826e-01 6.81795635e-01 2.32059900e-01]] cellpar = Cell([[10.219125779751716, 1.1992247119766109e-36, -7.073591483092236e-40], [1.1486542757522947e-36, 10.219125779751716, -3.7641945022506593e-19], [6.618077450113193e-38, -8.92123982250909e-19, 24.15245023457498]]) forces = [[ 5.03841801e-31 5.91263432e-68 -3.48754986e-71] [-7.55762701e-31 1.37453463e-51 -3.72127417e-32] [-6.79329260e-46 -5.98956053e-09 -2.22189500e-09] [ 5.03841801e-31 5.98956053e-09 -2.22189500e-09] [ 5.98956053e-09 8.15667470e-29 -2.22189500e-09] [-5.98956053e-09 8.30782724e-29 -2.22189500e-09] [-6.67152712e-46 -5.98956053e-09 2.22189500e-09] [ 6.79329260e-46 5.98956053e-09 2.22189500e-09] [-5.98956053e-09 -8.20705888e-29 2.22189500e-09] [ 5.98956053e-09 -8.20705888e-29 2.22189500e-09] [ 5.03841801e-31 4.52086404e-09 2.70893888e-09] [ 5.03841801e-31 -4.52086404e-09 2.70893888e-09] [-4.52086404e-09 -1.00060628e-28 2.70893888e-09] [ 4.52086404e-09 -9.90529445e-29 2.70893888e-09] [ 5.00733138e-46 4.52086404e-09 -2.70893888e-09] [ 1.00768360e-30 -4.52086404e-09 -2.70893888e-09] [ 4.52086404e-09 9.75414191e-29 -2.70893888e-09] [-4.52086404e-09 1.00060628e-28 -2.70893888e-09] [ 5.03841801e-31 -2.20101362e-09 4.38127039e-09] [ 2.59404453e-46 2.20101362e-09 4.38127039e-09] [ 2.20101362e-09 -1.62839562e-28 4.38127039e-09] [-2.20101362e-09 -1.62839562e-28 4.38127039e-09] [ 1.00768360e-30 -2.20101362e-09 -4.38127039e-09] [ 1.00768360e-30 2.20101362e-09 -4.38127039e-09] [-2.20101362e-09 1.62839562e-28 -4.38127039e-09] [ 2.20101362e-09 1.61831878e-28 -4.38127039e-09] [-2.51920900e-31 7.88994770e-10 -8.14024239e-09] [ 7.55762701e-31 -7.88994770e-10 -8.14024239e-09] [-7.88994770e-10 3.00551834e-28 -8.14024239e-09] [ 7.88994770e-10 2.99922031e-28 -8.14024239e-09] [-2.51920900e-31 7.88994770e-10 8.14024239e-09] [ 1.25960450e-31 -7.88994770e-10 8.14024239e-09] [ 7.88994770e-10 -3.00677794e-28 8.14024239e-09] [-7.88994770e-10 -3.01181636e-28 8.14024239e-09] [-3.77881351e-31 2.77273446e-09 4.40944468e-09] [-3.14901126e-31 -2.77273446e-09 4.40944468e-09] [-2.77273446e-09 -1.62872558e-28 4.40944468e-09] [ 2.77273446e-09 -1.62872558e-28 4.40944468e-09] [-5.03841801e-31 2.77273446e-09 -4.40944468e-09] [ 5.03841801e-31 -2.77273446e-09 -4.40944468e-09] [ 2.77273446e-09 1.62620637e-28 -4.40944468e-09] [-2.77273446e-09 1.63880241e-28 -4.40944468e-09] [-2.74655873e-09 -5.56931834e-09 -3.57512478e-09] [ 2.74655873e-09 5.56931834e-09 -3.57512478e-09] [ 5.56931834e-09 -2.74655873e-09 -3.57512478e-09] [-5.56931834e-09 2.74655873e-09 -3.57512478e-09] [ 2.74655873e-09 -5.56931834e-09 3.57512478e-09] [-2.74655873e-09 5.56931834e-09 3.57512478e-09] [-5.56931834e-09 -2.74655873e-09 3.57512478e-09] [ 5.56931834e-09 2.74655873e-09 3.57512478e-09] [ 2.74655873e-09 5.56931834e-09 3.57512478e-09] [-2.74655873e-09 -5.56931834e-09 3.57512478e-09] [-5.56931834e-09 2.74655873e-09 3.57512478e-09] [ 5.56931834e-09 -2.74655873e-09 3.57512478e-09] [-2.74655873e-09 5.56931834e-09 -3.57512478e-09] [ 2.74655873e-09 -5.56931834e-09 -3.57512478e-09] [ 5.56931834e-09 2.74655873e-09 -3.57512478e-09] [-5.56931834e-09 -2.74655873e-09 -3.57512478e-09] [ 3.07221186e-09 4.52395842e-09 -2.60039467e-09] [-3.07221186e-09 -4.52395842e-09 -2.60039467e-09] [-4.52395842e-09 3.07221186e-09 -2.60039467e-09] [ 4.52395842e-09 -3.07221186e-09 -2.60039467e-09] [-3.07221186e-09 4.52395842e-09 2.60039467e-09] [ 3.07221186e-09 -4.52395842e-09 2.60039467e-09] [ 4.52395842e-09 3.07221186e-09 2.60039467e-09] [-4.52395842e-09 -3.07221186e-09 2.60039467e-09] [-3.07221186e-09 -4.52395842e-09 2.60039467e-09] [ 3.07221186e-09 4.52395842e-09 2.60039467e-09] [ 4.52395842e-09 -3.07221186e-09 2.60039467e-09] [-4.52395842e-09 3.07221186e-09 2.60039467e-09] [ 3.07221186e-09 -4.52395842e-09 -2.60039467e-09] [-3.07221186e-09 4.52395842e-09 -2.60039467e-09] [-4.52395842e-09 -3.07221186e-09 -2.60039467e-09] [ 4.52395842e-09 3.07221186e-09 -2.60039467e-09] [ 9.14122095e-10 -2.49483150e-10 1.09115852e-09] [-9.14122095e-10 2.49483150e-10 1.09115852e-09] [ 2.49483150e-10 9.14122095e-10 1.09115852e-09] [-2.49483150e-10 -9.14122095e-10 1.09115852e-09] [-9.14122095e-10 -2.49483150e-10 -1.09115852e-09] [ 9.14122095e-10 2.49483150e-10 -1.09115852e-09] [-2.49483150e-10 9.14122095e-10 -1.09115852e-09] [ 2.49483150e-10 -9.14122095e-10 -1.09115852e-09] [-9.14122095e-10 2.49483150e-10 -1.09115852e-09] [ 9.14122095e-10 -2.49483150e-10 -1.09115852e-09] [-2.49483150e-10 -9.14122095e-10 -1.09115852e-09] [ 2.49483150e-10 9.14122095e-10 -1.09115852e-09] [ 9.14122095e-10 2.49483150e-10 1.09115852e-09] [-9.14122095e-10 -2.49483150e-10 1.09115852e-09] [ 2.49483150e-10 -9.14122095e-10 1.09115852e-09] [-2.49483150e-10 9.14122095e-10 1.09115852e-09] [-5.93632542e-10 4.27128020e-10 4.31141136e-10] [ 5.93632542e-10 -4.27128020e-10 4.31141136e-10] [-4.27128020e-10 -5.93632542e-10 4.31141136e-10] [ 4.27128020e-10 5.93632542e-10 4.31141136e-10] [ 5.93632542e-10 4.27128020e-10 -4.31141136e-10] [-5.93632542e-10 -4.27128020e-10 -4.31141136e-10] [ 4.27128020e-10 -5.93632542e-10 -4.31141136e-10] [-4.27128020e-10 5.93632542e-10 -4.31141136e-10] [ 5.93632542e-10 -4.27128020e-10 -4.31141136e-10] [-5.93632542e-10 4.27128020e-10 -4.31141136e-10] [ 4.27128020e-10 5.93632542e-10 -4.31141136e-10] [-4.27128020e-10 -5.93632542e-10 -4.31141136e-10] [-5.93632542e-10 -4.27128020e-10 4.31141136e-10] [ 5.93632542e-10 4.27128020e-10 4.31141136e-10] [-4.27128020e-10 5.93632542e-10 4.31141136e-10] [ 4.27128020e-10 -5.93632542e-10 4.31141136e-10]] stress = [-3.67860013e-11 -3.67860013e-11 7.11991259e-11 -3.52549675e-27 1.99758611e-34 -1.03317717e-50] energy per atom = -4.107058395021179 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0