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: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_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 15:36:56 -295.278960 1.8212 BFGS: 1 15:36:56 -295.788081 1.2361 BFGS: 2 15:36:56 -296.253330 0.3989 BFGS: 3 15:36:56 -296.315921 0.3705 BFGS: 4 15:36:57 -296.450704 0.4080 BFGS: 5 15:36:57 -296.551290 0.4786 BFGS: 6 15:36:57 -296.651872 0.2677 BFGS: 7 15:36:57 -296.682242 0.1988 BFGS: 8 15:36:57 -296.702350 0.1962 BFGS: 9 15:36:57 -296.726858 0.2144 BFGS: 10 15:36:57 -296.748021 0.1839 BFGS: 11 15:36:57 -296.758870 0.1457 BFGS: 12 15:36:57 -296.764331 0.1338 BFGS: 13 15:36:57 -296.769992 0.1224 BFGS: 14 15:36:57 -296.776566 0.1145 BFGS: 15 15:36:57 -296.781686 0.1017 BFGS: 16 15:36:57 -296.784913 0.0971 BFGS: 17 15:36:57 -296.787848 0.0920 BFGS: 18 15:36:57 -296.792053 0.0934 BFGS: 19 15:36:57 -296.797384 0.0953 BFGS: 20 15:36:57 -296.802363 0.0857 BFGS: 21 15:36:58 -296.805657 0.0640 BFGS: 22 15:36:58 -296.807607 0.0405 BFGS: 23 15:36:58 -296.808832 0.0377 BFGS: 24 15:36:58 -296.809535 0.0291 BFGS: 25 15:36:58 -296.809908 0.0192 BFGS: 26 15:36:58 -296.810103 0.0133 BFGS: 27 15:36:58 -296.810184 0.0085 BFGS: 28 15:36:58 -296.810205 0.0060 BFGS: 29 15:36:58 -296.810212 0.0061 BFGS: 30 15:36:58 -296.810217 0.0059 BFGS: 31 15:36:58 -296.810225 0.0056 BFGS: 32 15:36:58 -296.810233 0.0053 BFGS: 33 15:36:58 -296.810243 0.0050 BFGS: 34 15:36:58 -296.810258 0.0050 BFGS: 35 15:36:59 -296.810276 0.0057 BFGS: 36 15:36:59 -296.810291 0.0051 BFGS: 37 15:36:59 -296.810297 0.0054 BFGS: 38 15:36:59 -296.810299 0.0055 BFGS: 39 15:36:59 -296.810302 0.0055 BFGS: 40 15:36:59 -296.810308 0.0055 BFGS: 41 15:36:59 -296.810318 0.0055 BFGS: 42 15:36:59 -296.810332 0.0054 BFGS: 43 15:37:00 -296.810348 0.0047 BFGS: 44 15:37:00 -296.810362 0.0047 BFGS: 45 15:37:00 -296.810377 0.0049 BFGS: 46 15:37:00 -296.810391 0.0046 BFGS: 47 15:37:00 -296.810400 0.0048 BFGS: 48 15:37:00 -296.810405 0.0050 BFGS: 49 15:37:00 -296.810409 0.0047 BFGS: 50 15:37:00 -296.810415 0.0038 BFGS: 51 15:37:00 -296.810425 0.0048 BFGS: 52 15:37:00 -296.810438 0.0063 BFGS: 53 15:37:01 -296.810450 0.0058 BFGS: 54 15:37:01 -296.810458 0.0033 BFGS: 55 15:37:01 -296.810461 0.0016 BFGS: 56 15:37:01 -296.810462 0.0009 BFGS: 57 15:37:01 -296.810463 0.0007 BFGS: 58 15:37:01 -296.810463 0.0005 BFGS: 59 15:37:01 -296.810463 0.0004 BFGS: 60 15:37:01 -296.810463 0.0001 BFGS: 61 15:37:01 -296.810463 0.0001 BFGS: 62 15:37:01 -296.810463 0.0000 BFGS: 63 15:37:01 -296.810463 0.0000 BFGS: 64 15:37:01 -296.810463 0.0000 BFGS: 65 15:37:01 -296.810463 0.0000 BFGS: 66 15:37:01 -296.810463 0.0000 BFGS: 67 15:37:01 -296.810463 0.0000 BFGS: 68 15:37:01 -296.810463 0.0000 BFGS: 69 15:37:01 -296.810463 0.0000 BFGS: 70 15:37:02 -296.810463 0.0000 BFGS: 71 15:37:02 -296.810463 0.0000 BFGS: 72 15:37:02 -296.810463 0.0000 BFGS: 73 15:37:02 -296.810463 0.0000 BFGS: 74 15:37:02 -296.810463 0.0000 BFGS: 75 15:37:02 -296.810463 0.0000 BFGS: 76 15:37:02 -296.810463 0.0000 Minimization converged after 76 steps. Maximum force component: 7.00218489140615e-09 eV/Angstrom Maximum stress component: 1.522377808062778e-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 4.27860572e-01] [6.66666663e-01 3.33333337e-01 5.72139428e-01] [3.33333330e-01 6.66666670e-01 5.72264791e-01] [6.66666663e-01 3.33333337e-01 4.27735209e-01] [1.33086617e-01 8.66913383e-01 5.00198787e-01] [1.33086617e-01 2.66173244e-01 5.00198787e-01] [7.33826756e-01 8.66913383e-01 5.00198787e-01] [8.66913376e-01 1.33086624e-01 4.99801213e-01] [2.66173237e-01 1.33086624e-01 4.99801213e-01] [8.66913376e-01 7.33826763e-01 4.99801213e-01] [2.08436909e-01 7.91563091e-01 6.20262713e-01] [2.08436909e-01 4.16873828e-01 6.20262713e-01] [5.83126172e-01 7.91563091e-01 6.20262713e-01] [7.91563084e-01 2.08436916e-01 3.79737287e-01] [4.16873821e-01 2.08436916e-01 3.79737287e-01] [7.91563084e-01 5.83126179e-01 3.79737287e-01] [2.08330461e-01 7.91669539e-01 3.80107013e-01] [2.08330461e-01 4.16660932e-01 3.80107013e-01] [5.83339068e-01 7.91669539e-01 3.80107013e-01] [7.91669532e-01 2.08330468e-01 6.19892987e-01] [4.16660926e-01 2.08330468e-01 6.19892987e-01] [7.91669532e-01 5.83339074e-01 6.19892987e-01] [6.18385379e-01 9.99584683e-01 2.99688281e-01] [4.15316806e-04 6.18800706e-01 2.99688281e-01] [3.81199294e-01 3.81614621e-01 2.99688281e-01] [9.99584677e-01 6.18385386e-01 7.00311719e-01] [6.18800699e-01 4.15323472e-04 7.00311719e-01] [3.81614614e-01 3.81199301e-01 7.00311719e-01] [3.81614614e-01 4.15323472e-04 7.00311719e-01] [9.99584677e-01 3.81199301e-01 7.00311719e-01] [6.18800699e-01 6.18385386e-01 7.00311719e-01] [4.15316806e-04 3.81614621e-01 2.99688281e-01] [3.81199294e-01 9.99584683e-01 2.99688281e-01] [6.18385379e-01 6.18800706e-01 2.99688281e-01] [7.58241693e-01 7.54734757e-01 1.81901115e-01] [2.45265243e-01 3.50694584e-03 1.81901115e-01] [9.96493054e-01 2.41758307e-01 1.81901115e-01] [7.54734751e-01 7.58241700e-01 8.18098885e-01] [3.50693917e-03 2.45265249e-01 8.18098885e-01] [2.41758300e-01 9.96493061e-01 8.18098885e-01] [2.41758300e-01 2.45265249e-01 8.18098885e-01] [7.54734751e-01 9.96493061e-01 8.18098885e-01] [3.50693917e-03 7.58241700e-01 8.18098885e-01] [2.45265243e-01 2.41758307e-01 1.81901115e-01] [9.96493054e-01 7.54734757e-01 1.81901115e-01] [7.58241693e-01 3.50694584e-03 1.81901115e-01] [5.81996213e-01 9.14730824e-01 6.12773266e-02] [8.52691756e-02 6.67265399e-01 6.12773266e-02] [3.32734601e-01 4.18003787e-01 6.12773266e-02] [9.14730818e-01 5.81996220e-01 9.38722673e-01] [6.67265392e-01 8.52691823e-02 9.38722673e-01] [4.18003780e-01 3.32734608e-01 9.38722673e-01] [4.18003780e-01 8.52691823e-02 9.38722673e-01] [9.14730818e-01 3.32734608e-01 9.38722673e-01] [6.67265392e-01 5.81996220e-01 9.38722673e-01] [8.52691756e-02 4.18003787e-01 6.12773266e-02] [3.32734601e-01 9.14730824e-01 6.12773266e-02] [5.81996213e-01 6.67265399e-01 6.12773266e-02]] cellpar = Cell([[10.096304909779532, 1.9926505687505018e-18, -1.0182401256841031e-37], [-5.048152454889766, 8.743656536222632, -9.966514538602763e-38], [5.9684603075804085e-36, 4.5436486991420086e-36, 16.185390489420453]]) forces = [[ 2.09514945e-45 1.59498808e-45 5.68166834e-09] [-2.09514945e-45 -1.59498808e-45 -5.68166834e-09] [ 3.31857510e-31 -1.96562500e-45 -7.00218489e-09] [-4.97786264e-31 5.74794068e-31 7.00218489e-09] [-1.74689515e-09 1.00857039e-09 -4.21869600e-09] [-3.53082533e-26 -2.01714077e-09 -4.21869600e-09] [ 1.74689515e-09 1.00857039e-09 -4.21869600e-09] [ 1.74689515e-09 -1.00857039e-09 4.21869600e-09] [-1.74689515e-09 -1.00857039e-09 4.21869600e-09] [ 3.53082533e-26 2.01714077e-09 4.21869600e-09] [-1.19667304e-09 6.90899502e-10 6.86809283e-09] [ 1.08182324e-25 -1.38179900e-09 6.86809283e-09] [ 1.19667304e-09 6.90899502e-10 6.86809283e-09] [ 1.19667304e-09 -6.90899502e-10 -6.86809283e-09] [-1.19667304e-09 -6.90899502e-10 -6.86809283e-09] [-1.08182324e-25 1.38179900e-09 -6.86809283e-09] [-1.44544462e-09 8.34527842e-10 4.14571929e-10] [-6.60045605e-26 -1.66905568e-09 4.14571929e-10] [ 1.44544462e-09 8.34527842e-10 4.14571929e-10] [ 1.44544462e-09 -8.34527842e-10 -4.14571929e-10] [-1.44544462e-09 -8.34527842e-10 -4.14571929e-10] [ 6.60045605e-26 1.66905568e-09 -4.14571929e-10] [ 5.16068492e-10 1.39586286e-09 1.67233449e-09] [-1.46688694e-09 -2.51003004e-10 1.67233449e-09] [ 9.50818448e-10 -1.14485985e-09 1.67233449e-09] [ 9.50818448e-10 1.14485985e-09 -1.67233449e-09] [ 5.16068492e-10 -1.39586286e-09 -1.67233449e-09] [-1.46688694e-09 2.51003004e-10 -1.67233449e-09] [-5.16068492e-10 -1.39586286e-09 -1.67233449e-09] [ 1.46688694e-09 2.51003004e-10 -1.67233449e-09] [-9.50818448e-10 1.14485985e-09 -1.67233449e-09] [-9.50818448e-10 -1.14485985e-09 1.67233449e-09] [-5.16068492e-10 1.39586286e-09 1.67233449e-09] [ 1.46688694e-09 -2.51003004e-10 1.67233449e-09] [ 1.20902215e-09 2.11251916e-10 8.63955238e-11] [-7.87460599e-10 9.41417934e-10 8.63955238e-11] [-4.21561547e-10 -1.15266985e-09 8.63955238e-11] [-4.21561547e-10 1.15266985e-09 -8.63955238e-11] [ 1.20902215e-09 -2.11251916e-10 -8.63955238e-11] [-7.87460599e-10 -9.41417934e-10 -8.63955238e-11] [-1.20902215e-09 -2.11251916e-10 -8.63955238e-11] [ 7.87460599e-10 -9.41417934e-10 -8.63955238e-11] [ 4.21561547e-10 1.15266985e-09 -8.63955238e-11] [ 4.21561547e-10 -1.15266985e-09 8.63955238e-11] [-1.20902215e-09 2.11251916e-10 8.63955238e-11] [ 7.87460599e-10 9.41417934e-10 8.63955238e-11] [ 5.77646147e-10 -2.16406808e-09 1.19427606e-09] [ 1.58531486e-09 1.58229028e-09 1.19427606e-09] [-2.16296101e-09 5.81777803e-10 1.19427606e-09] [-2.16296101e-09 -5.81777803e-10 -1.19427606e-09] [ 5.77646147e-10 2.16406808e-09 -1.19427606e-09] [ 1.58531486e-09 -1.58229028e-09 -1.19427606e-09] [-5.77646147e-10 2.16406808e-09 -1.19427606e-09] [-1.58531486e-09 -1.58229028e-09 -1.19427606e-09] [ 2.16296101e-09 -5.81777803e-10 -1.19427606e-09] [ 2.16296101e-09 5.81777803e-10 1.19427606e-09] [-5.77646147e-10 -2.16406808e-09 1.19427606e-09] [-1.58531486e-09 1.58229028e-09 1.19427606e-09]] stress = [ 3.73178707e-12 3.73178707e-12 1.52237781e-11 -8.32095706e-47 -2.97751415e-47 1.01974744e-27] energy per atom = -5.117421778880073 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0