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 15:45:08 -295.278960 1.821184 BFGS: 1 15:45:10 -295.788081 1.236055 BFGS: 2 15:45:10 -296.253330 0.398861 BFGS: 3 15:45:10 -296.315921 0.370486 BFGS: 4 15:45:11 -296.450704 0.408041 BFGS: 5 15:45:11 -296.551290 0.478569 BFGS: 6 15:45:11 -296.651872 0.267705 BFGS: 7 15:45:11 -296.682242 0.198764 BFGS: 8 15:45:11 -296.702350 0.196250 BFGS: 9 15:45:11 -296.726858 0.214422 BFGS: 10 15:45:11 -296.748021 0.183902 BFGS: 11 15:45:12 -296.758870 0.145650 BFGS: 12 15:45:13 -296.764331 0.133776 BFGS: 13 15:45:14 -296.769992 0.122369 BFGS: 14 15:45:14 -296.776566 0.114535 BFGS: 15 15:45:15 -296.781686 0.101689 BFGS: 16 15:45:15 -296.784913 0.097072 BFGS: 17 15:45:16 -296.787848 0.092001 BFGS: 18 15:45:17 -296.792053 0.093370 BFGS: 19 15:45:17 -296.797384 0.095275 BFGS: 20 15:45:18 -296.802363 0.085730 BFGS: 21 15:45:19 -296.805657 0.064011 BFGS: 22 15:45:20 -296.807607 0.040509 BFGS: 23 15:45:21 -296.808832 0.037719 BFGS: 24 15:45:22 -296.809535 0.029115 BFGS: 25 15:45:23 -296.809908 0.019204 BFGS: 26 15:45:24 -296.810103 0.013256 BFGS: 27 15:45:25 -296.810184 0.008533 BFGS: 28 15:45:26 -296.810205 0.006040 BFGS: 29 15:45:27 -296.810212 0.006076 BFGS: 30 15:45:27 -296.810217 0.005899 BFGS: 31 15:45:27 -296.810225 0.005584 BFGS: 32 15:45:28 -296.810233 0.005251 BFGS: 33 15:45:28 -296.810243 0.004980 BFGS: 34 15:45:28 -296.810258 0.005036 BFGS: 35 15:45:28 -296.810276 0.005699 BFGS: 36 15:45:29 -296.810291 0.005147 BFGS: 37 15:45:29 -296.810297 0.005383 BFGS: 38 15:45:29 -296.810299 0.005477 BFGS: 39 15:45:30 -296.810302 0.005526 BFGS: 40 15:45:30 -296.810308 0.005540 BFGS: 41 15:45:30 -296.810318 0.005452 BFGS: 42 15:45:31 -296.810332 0.005434 BFGS: 43 15:45:32 -296.810348 0.004714 BFGS: 44 15:45:33 -296.810362 0.004696 BFGS: 45 15:45:34 -296.810377 0.004916 BFGS: 46 15:45:35 -296.810391 0.004634 BFGS: 47 15:45:35 -296.810400 0.004846 BFGS: 48 15:45:36 -296.810405 0.004977 BFGS: 49 15:45:36 -296.810409 0.004650 BFGS: 50 15:45:37 -296.810415 0.003824 BFGS: 51 15:45:38 -296.810425 0.004767 BFGS: 52 15:45:38 -296.810438 0.006325 BFGS: 53 15:45:38 -296.810450 0.005776 BFGS: 54 15:45:39 -296.810458 0.003329 BFGS: 55 15:45:40 -296.810461 0.001622 BFGS: 56 15:45:41 -296.810462 0.000944 BFGS: 57 15:45:41 -296.810463 0.000747 BFGS: 58 15:45:42 -296.810463 0.000467 BFGS: 59 15:45:42 -296.810463 0.000365 BFGS: 60 15:45:42 -296.810463 0.000127 BFGS: 61 15:45:42 -296.810463 0.000072 BFGS: 62 15:45:43 -296.810463 0.000040 BFGS: 63 15:45:43 -296.810463 0.000026 BFGS: 64 15:45:43 -296.810463 0.000009 BFGS: 65 15:45:44 -296.810463 0.000006 BFGS: 66 15:45:44 -296.810463 0.000004 BFGS: 67 15:45:44 -296.810463 0.000002 BFGS: 68 15:45:45 -296.810463 0.000002 BFGS: 69 15:45:45 -296.810463 0.000001 BFGS: 70 15:45:45 -296.810463 0.000000 BFGS: 71 15:45:46 -296.810463 0.000000 BFGS: 72 15:45:46 -296.810463 0.000000 BFGS: 73 15:45:46 -296.810463 0.000000 BFGS: 74 15:45:47 -296.810463 0.000000 BFGS: 75 15:45:47 -296.810463 0.000000 BFGS: 76 15:45:47 -296.810463 0.000000 Minimization converged after 76 steps. Maximum force component: 7.002171029464555e-09 eV/Angstrom Maximum stress component: 1.52239652644455e-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([[10.096304909779537, 7.689563385157903e-18, 1.1506365399254467e-36], [-5.0481524548897685, 8.743656536222632, -8.356269265681188e-38], [-3.152437030633182e-36, -2.2665366411044145e-36, 16.185390489420453]]) forces = [[-5.80750642e-31 4.31095551e-31 5.68165942e-09] [ 1.11739172e-45 -5.74794068e-31 -5.68165942e-09] [-1.16150128e-30 8.62191101e-31 -7.00217103e-09] [ 9.95572529e-31 -5.74794068e-31 7.00217103e-09] [-1.74690031e-09 1.00857336e-09 -4.21868949e-09] [-9.46248721e-26 -2.01714673e-09 -4.21868949e-09] [ 1.74690031e-09 1.00857336e-09 -4.21868949e-09] [ 1.74690031e-09 -1.00857336e-09 4.21868949e-09] [-1.74690031e-09 -1.00857336e-09 4.21868949e-09] [ 9.46248721e-26 2.01714673e-09 4.21868949e-09] [-1.19667449e-09 6.90900337e-10 6.86808404e-09] [ 1.50537345e-25 -1.38180067e-09 6.86808404e-09] [ 1.19667449e-09 6.90900337e-10 6.86808404e-09] [ 1.19667449e-09 -6.90900337e-10 -6.86808404e-09] [-1.19667449e-09 -6.90900337e-10 -6.86808404e-09] [-1.50537345e-25 1.38180067e-09 -6.86808404e-09] [-1.44544725e-09 8.34529360e-10 4.14571499e-10] [-6.46887218e-26 -1.66905872e-09 4.14571499e-10] [ 1.44544725e-09 8.34529360e-10 4.14571499e-10] [ 1.44544725e-09 -8.34529360e-10 -4.14571499e-10] [-1.44544725e-09 -8.34529360e-10 -4.14571499e-10] [ 6.46887218e-26 1.66905872e-09 -4.14571499e-10] [ 5.16068149e-10 1.39586225e-09 1.67234423e-09] [-1.46688625e-09 -2.51002999e-10 1.67234423e-09] [ 9.50818097e-10 -1.14485925e-09 1.67234423e-09] [ 9.50818097e-10 1.14485925e-09 -1.67234423e-09] [ 5.16068149e-10 -1.39586225e-09 -1.67234423e-09] [-1.46688625e-09 2.51002999e-10 -1.67234423e-09] [-5.16068149e-10 -1.39586225e-09 -1.67234423e-09] [ 1.46688625e-09 2.51002999e-10 -1.67234423e-09] [-9.50818097e-10 1.14485925e-09 -1.67234423e-09] [-9.50818097e-10 -1.14485925e-09 1.67234423e-09] [-5.16068149e-10 1.39586225e-09 1.67234423e-09] [ 1.46688625e-09 -2.51002999e-10 1.67234423e-09] [ 1.20903217e-09 2.11258589e-10 8.63852624e-11] [-7.87471391e-10 9.41423281e-10 8.63852624e-11] [-4.21560781e-10 -1.15268187e-09 8.63852624e-11] [-4.21560781e-10 1.15268187e-09 -8.63852624e-11] [ 1.20903217e-09 -2.11258589e-10 -8.63852624e-11] [-7.87471391e-10 -9.41423281e-10 -8.63852624e-11] [-1.20903217e-09 -2.11258589e-10 -8.63852624e-11] [ 7.87471391e-10 -9.41423281e-10 -8.63852624e-11] [ 4.21560781e-10 1.15268187e-09 -8.63852624e-11] [ 4.21560781e-10 -1.15268187e-09 8.63852624e-11] [-1.20903217e-09 2.11258589e-10 8.63852624e-11] [ 7.87471391e-10 9.41423281e-10 8.63852624e-11] [ 5.77638846e-10 -2.16406855e-09 1.19427116e-09] [ 1.58531892e-09 1.58228419e-09 1.19427116e-09] [-2.16295777e-09 5.81784362e-10 1.19427116e-09] [-2.16295777e-09 -5.81784362e-10 -1.19427116e-09] [ 5.77638846e-10 2.16406855e-09 -1.19427116e-09] [ 1.58531892e-09 -1.58228419e-09 -1.19427116e-09] [-5.77638846e-10 2.16406855e-09 -1.19427116e-09] [-1.58531892e-09 -1.58228419e-09 -1.19427116e-09] [ 2.16295777e-09 -5.81784362e-10 -1.19427116e-09] [ 2.16295777e-09 5.81784362e-10 1.19427116e-09] [-5.77638846e-10 -2.16406855e-09 1.19427116e-09] [-1.58531892e-09 1.58228419e-09 1.19427116e-09]] stress = [ 3.73224501e-12 3.73224501e-12 1.52239653e-11 -2.78711037e-33 -1.60913892e-33 9.24213638e-28] energy per atom = -5.117421778880079 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0