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 09:50:52 -433.675308 1.350751 BFGS: 1 09:50:52 -434.396442 0.958606 BFGS: 2 09:50:53 -434.813537 0.455033 BFGS: 3 09:50:53 -434.925186 0.393168 BFGS: 4 09:50:53 -435.044095 0.283053 BFGS: 5 09:50:53 -435.099595 0.266256 BFGS: 6 09:50:53 -435.144714 0.224224 BFGS: 7 09:50:54 -435.181540 0.223373 BFGS: 8 09:50:54 -435.215373 0.200624 BFGS: 9 09:50:54 -435.238740 0.133165 BFGS: 10 09:50:54 -435.252581 0.125938 BFGS: 11 09:50:55 -435.262253 0.120284 BFGS: 12 09:50:55 -435.271656 0.116037 BFGS: 13 09:50:55 -435.280482 0.113354 BFGS: 14 09:50:55 -435.288409 0.111057 BFGS: 15 09:50:56 -435.295345 0.107491 BFGS: 16 09:50:56 -435.301152 0.101809 BFGS: 17 09:50:56 -435.305387 0.095069 BFGS: 18 09:50:56 -435.308143 0.089212 BFGS: 19 09:50:56 -435.309910 0.085192 BFGS: 20 09:50:56 -435.311185 0.082660 BFGS: 21 09:50:56 -435.312445 0.080411 BFGS: 22 09:50:56 -435.314169 0.076895 BFGS: 23 09:50:56 -435.316727 0.070293 BFGS: 24 09:50:56 -435.320028 0.060322 BFGS: 25 09:50:57 -435.323303 0.047412 BFGS: 26 09:50:57 -435.325852 0.044740 BFGS: 27 09:50:57 -435.327697 0.054076 BFGS: 28 09:50:57 -435.329148 0.063496 BFGS: 29 09:50:57 -435.330373 0.054742 BFGS: 30 09:50:57 -435.331583 0.045848 BFGS: 31 09:50:58 -435.333129 0.056412 BFGS: 32 09:50:58 -435.335179 0.074356 BFGS: 33 09:50:58 -435.337236 0.068219 BFGS: 34 09:50:59 -435.338492 0.047020 BFGS: 35 09:50:59 -435.338983 0.047165 BFGS: 36 09:50:59 -435.339180 0.046905 BFGS: 37 09:50:59 -435.339304 0.046574 BFGS: 38 09:50:59 -435.339410 0.046212 BFGS: 39 09:50:59 -435.339551 0.045665 BFGS: 40 09:51:00 -435.339818 0.044487 BFGS: 41 09:51:00 -435.340350 0.041854 BFGS: 42 09:51:00 -435.341278 0.047431 BFGS: 43 09:51:00 -435.342413 0.047054 BFGS: 44 09:51:00 -435.343547 0.038449 BFGS: 45 09:51:00 -435.344605 0.025971 BFGS: 46 09:51:01 -435.345367 0.029177 BFGS: 47 09:51:01 -435.346278 0.028162 BFGS: 48 09:51:01 -435.346934 0.024118 BFGS: 49 09:51:01 -435.347370 0.015384 BFGS: 50 09:51:01 -435.347640 0.014401 BFGS: 51 09:51:01 -435.347853 0.014972 BFGS: 52 09:51:02 -435.348000 0.007847 BFGS: 53 09:51:02 -435.348077 0.006056 BFGS: 54 09:51:02 -435.348117 0.006084 BFGS: 55 09:51:02 -435.348147 0.006457 BFGS: 56 09:51:02 -435.348168 0.004315 BFGS: 57 09:51:03 -435.348179 0.004167 BFGS: 58 09:51:03 -435.348184 0.002790 BFGS: 59 09:51:03 -435.348187 0.001288 BFGS: 60 09:51:03 -435.348188 0.000866 BFGS: 61 09:51:04 -435.348188 0.000590 BFGS: 62 09:51:04 -435.348189 0.000515 BFGS: 63 09:51:04 -435.348189 0.000509 BFGS: 64 09:51:04 -435.348189 0.000523 BFGS: 65 09:51:04 -435.348189 0.000548 BFGS: 66 09:51:05 -435.348190 0.000357 BFGS: 67 09:51:05 -435.348190 0.000227 BFGS: 68 09:51:05 -435.348190 0.000119 BFGS: 69 09:51:05 -435.348190 0.000074 BFGS: 70 09:51:05 -435.348190 0.000035 BFGS: 71 09:51:05 -435.348190 0.000016 BFGS: 72 09:51:06 -435.348190 0.000005 BFGS: 73 09:51:06 -435.348190 0.000002 BFGS: 74 09:51:06 -435.348190 0.000001 BFGS: 75 09:51:06 -435.348190 0.000001 BFGS: 76 09:51:06 -435.348190 0.000000 BFGS: 77 09:51:06 -435.348190 0.000000 BFGS: 78 09:51:07 -435.348190 0.000000 BFGS: 79 09:51:07 -435.348190 0.000000 BFGS: 80 09:51:07 -435.348190 0.000000 Minimization converged after 80 steps. Maximum force component: 8.14026034084069e-09 eV/Angstrom Maximum stress component: 7.1199314681147e-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 = [[0.00000000e+00 8.06341370e-35 0.00000000e+00] [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 3.06723985e-33 5.40240269e-02] [8.10540107e-01 4.92360314e-33 5.40240269e-02] [1.47356444e-33 1.26305965e-01 8.51420593e-01] [3.07686867e-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 4.71158195e-33 1.48579407e-01] [8.73694035e-01 0.00000000e+00 1.48579407e-01] [5.31411270e-33 3.80546005e-01 5.21813698e-01] [0.00000000e+00 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 1.13077967e-32 4.78186302e-01] [6.19453995e-01 0.00000000e+00 4.78186302e-01] [0.00000000e+00 2.34476145e-01 5.99757996e-01] [0.00000000e+00 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 0.00000000e+00 4.00242004e-01] [7.65523855e-01 9.53624187e-33 4.00242004e-01] [2.39234308e-33 3.78966991e-01 6.74574178e-01] [0.00000000e+00 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 3.90118986e-33 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([[10.219125779751721, -3.451820107457986e-37, -2.473603332276796e-37], [-1.4240910638117911e-37, 10.21912577975172, 2.100241762029437e-18], [-4.53545904023592e-39, 4.992737604984621e-18, 24.152450234574978]]) forces = [[ 1.54011121e-69 -9.44703377e-32 -1.19080773e-30] [ 1.64352006e-69 -1.25960450e-31 5.95403867e-31] [-3.77881351e-31 -5.98956073e-09 -2.22192552e-09] [-6.29802251e-31 5.98956073e-09 -2.22192552e-09] [ 5.98956073e-09 -4.60318891e-28 -2.22192552e-09] [-5.98956073e-09 -4.59689089e-28 -2.22192552e-09] [ 8.30505609e-47 -5.98956073e-09 2.22192552e-09] [ 5.03841801e-31 5.98956073e-09 2.22192552e-09] [-5.98956073e-09 4.59563128e-28 2.22192552e-09] [ 5.98956073e-09 4.59941010e-28 2.22192552e-09] [-4.40861576e-31 4.52084714e-09 2.70895679e-09] [ 1.88940675e-31 -4.52084714e-09 2.70895679e-09] [-4.52084714e-09 5.60493007e-28 2.70895679e-09] [ 4.52084714e-09 5.59485323e-28 2.70895679e-09] [-6.24917767e-47 4.52084714e-09 -2.70895679e-09] [ 6.35091777e-47 -4.52084714e-09 -2.70895679e-09] [ 4.52084714e-09 -5.59485323e-28 -2.70895679e-09] [-4.52084714e-09 -5.60493007e-28 -2.70895679e-09] [-5.03841801e-31 -2.20098849e-09 4.38129145e-09] [-1.25960450e-31 2.20098849e-09 4.38129145e-09] [ 2.20098849e-09 9.04682562e-28 4.38129145e-09] [-2.20098849e-09 9.05690246e-28 4.38129145e-09] [ 1.25960450e-30 -2.20098849e-09 -4.38129145e-09] [ 2.51920900e-31 2.20098849e-09 -4.38129145e-09] [-2.20098849e-09 -9.04824268e-28 -4.38129145e-09] [ 2.20098849e-09 -9.05469815e-28 -4.38129145e-09] [-9.46638862e-48 7.88989806e-10 -8.14026034e-09] [-5.03841801e-31 -7.88989806e-10 -8.14026034e-09] [-7.88989806e-10 -1.68323928e-27 -8.14026034e-09] [ 7.88989806e-10 -1.68273544e-27 -8.14026034e-09] [ 5.03841801e-31 7.88989806e-10 8.14026034e-09] [-2.51920900e-31 -7.88989806e-10 8.14026034e-09] [ 7.88989806e-10 1.68273544e-27 8.14026034e-09] [-7.88989806e-10 1.68260948e-27 8.14026034e-09] [ 5.35331913e-31 2.77275468e-09 4.40946640e-09] [ 1.88940675e-31 -2.77275468e-09 4.40946640e-09] [-2.77275468e-09 9.09499138e-28 4.40946640e-09] [ 2.77275468e-09 9.11514505e-28 4.40946640e-09] [-5.03841801e-31 2.77275468e-09 -4.40946640e-09] [ 1.00768360e-30 -2.77275468e-09 -4.40946640e-09] [ 2.77275468e-09 -9.10506821e-28 -4.40946640e-09] [-2.77275468e-09 -9.10506821e-28 -4.40946640e-09] [-2.74656539e-09 -5.56930113e-09 -3.57513424e-09] [ 2.74656539e-09 5.56930113e-09 -3.57513424e-09] [ 5.56930113e-09 -2.74656539e-09 -3.57513424e-09] [-5.56930113e-09 2.74656539e-09 -3.57513424e-09] [ 2.74656539e-09 -5.56930113e-09 3.57513424e-09] [-2.74656539e-09 5.56930113e-09 3.57513424e-09] [-5.56930113e-09 -2.74656539e-09 3.57513424e-09] [ 5.56930113e-09 2.74656539e-09 3.57513424e-09] [ 2.74656539e-09 5.56930113e-09 3.57513424e-09] [-2.74656539e-09 -5.56930113e-09 3.57513424e-09] [-5.56930113e-09 2.74656539e-09 3.57513424e-09] [ 5.56930113e-09 -2.74656539e-09 3.57513424e-09] [-2.74656539e-09 5.56930113e-09 -3.57513424e-09] [ 2.74656539e-09 -5.56930113e-09 -3.57513424e-09] [ 5.56930113e-09 2.74656539e-09 -3.57513424e-09] [-5.56930113e-09 -2.74656539e-09 -3.57513424e-09] [ 3.07220098e-09 4.52393032e-09 -2.60038479e-09] [-3.07220098e-09 -4.52393032e-09 -2.60038479e-09] [-4.52393032e-09 3.07220098e-09 -2.60038479e-09] [ 4.52393032e-09 -3.07220098e-09 -2.60038479e-09] [-3.07220098e-09 4.52393032e-09 2.60038479e-09] [ 3.07220098e-09 -4.52393032e-09 2.60038479e-09] [ 4.52393032e-09 3.07220098e-09 2.60038479e-09] [-4.52393032e-09 -3.07220098e-09 2.60038479e-09] [-3.07220098e-09 -4.52393032e-09 2.60038479e-09] [ 3.07220098e-09 4.52393032e-09 2.60038479e-09] [ 4.52393032e-09 -3.07220098e-09 2.60038479e-09] [-4.52393032e-09 3.07220098e-09 2.60038479e-09] [ 3.07220098e-09 -4.52393032e-09 -2.60038479e-09] [-3.07220098e-09 4.52393032e-09 -2.60038479e-09] [-4.52393032e-09 -3.07220098e-09 -2.60038479e-09] [ 4.52393032e-09 3.07220098e-09 -2.60038479e-09] [ 9.14138378e-10 -2.49498394e-10 1.09116685e-09] [-9.14138378e-10 2.49498394e-10 1.09116685e-09] [ 2.49498394e-10 9.14138378e-10 1.09116685e-09] [-2.49498394e-10 -9.14138378e-10 1.09116685e-09] [-9.14138378e-10 -2.49498394e-10 -1.09116685e-09] [ 9.14138378e-10 2.49498394e-10 -1.09116685e-09] [-2.49498394e-10 9.14138378e-10 -1.09116685e-09] [ 2.49498394e-10 -9.14138378e-10 -1.09116685e-09] [-9.14138378e-10 2.49498394e-10 -1.09116685e-09] [ 9.14138378e-10 -2.49498394e-10 -1.09116685e-09] [-2.49498394e-10 -9.14138378e-10 -1.09116685e-09] [ 2.49498394e-10 9.14138378e-10 -1.09116685e-09] [ 9.14138378e-10 2.49498394e-10 1.09116685e-09] [-9.14138378e-10 -2.49498394e-10 1.09116685e-09] [ 2.49498394e-10 -9.14138378e-10 1.09116685e-09] [-2.49498394e-10 9.14138378e-10 1.09116685e-09] [-5.93648369e-10 4.27133902e-10 4.31161042e-10] [ 5.93648369e-10 -4.27133902e-10 4.31161042e-10] [-4.27133902e-10 -5.93648369e-10 4.31161042e-10] [ 4.27133902e-10 5.93648369e-10 4.31161042e-10] [ 5.93648369e-10 4.27133902e-10 -4.31161042e-10] [-5.93648369e-10 -4.27133902e-10 -4.31161042e-10] [ 4.27133902e-10 -5.93648369e-10 -4.31161042e-10] [-4.27133902e-10 5.93648369e-10 -4.31161042e-10] [ 5.93648369e-10 -4.27133902e-10 -4.31161042e-10] [-5.93648369e-10 4.27133902e-10 -4.31161042e-10] [ 4.27133902e-10 5.93648369e-10 -4.31161042e-10] [-4.27133902e-10 -5.93648369e-10 -4.31161042e-10] [-5.93648369e-10 -4.27133902e-10 4.31161042e-10] [ 5.93648369e-10 4.27133902e-10 4.31161042e-10] [-4.27133902e-10 5.93648369e-10 4.31161042e-10] [ 4.27133902e-10 -5.93648369e-10 4.31161042e-10]] stress = [-3.67854611e-11 -3.67854611e-11 7.11993147e-11 -3.87788301e-26 -2.24728438e-34 1.17935814e-49] energy per atom = -4.107058395021175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0