element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:19:11 -365.543529 0.7896 BFGS: 1 18:19:11 -365.887636 0.4294 BFGS: 2 18:19:11 -366.075626 0.2948 BFGS: 3 18:19:11 -366.100739 0.2969 BFGS: 4 18:19:11 -366.138057 0.2921 BFGS: 5 18:19:11 -366.148433 0.2840 BFGS: 6 18:19:11 -366.161546 0.2673 BFGS: 7 18:19:12 -366.176906 0.2435 BFGS: 8 18:19:12 -366.199367 0.2045 BFGS: 9 18:19:12 -366.220817 0.1675 BFGS: 10 18:19:12 -366.242449 0.1575 BFGS: 11 18:19:12 -366.264313 0.1536 BFGS: 12 18:19:12 -366.285773 0.1366 BFGS: 13 18:19:12 -366.305325 0.1056 BFGS: 14 18:19:13 -366.319957 0.0616 BFGS: 15 18:19:13 -366.324021 0.0229 BFGS: 16 18:19:13 -366.324595 0.0115 BFGS: 17 18:19:13 -366.324792 0.0094 BFGS: 18 18:19:13 -366.324890 0.0097 BFGS: 19 18:19:13 -366.325116 0.0109 BFGS: 20 18:19:14 -366.325355 0.0211 BFGS: 21 18:19:14 -366.325651 0.0280 BFGS: 22 18:19:14 -366.325913 0.0249 BFGS: 23 18:19:14 -366.326085 0.0131 BFGS: 24 18:19:14 -366.326142 0.0030 BFGS: 25 18:19:14 -366.326150 0.0008 BFGS: 26 18:19:15 -366.326151 0.0003 BFGS: 27 18:19:15 -366.326151 0.0001 BFGS: 28 18:19:15 -366.326151 0.0000 BFGS: 29 18:19:15 -366.326151 0.0000 BFGS: 30 18:19:15 -366.326151 0.0000 BFGS: 31 18:19:15 -366.326151 0.0000 BFGS: 32 18:19:15 -366.326151 0.0000 BFGS: 33 18:19:15 -366.326151 0.0000 Minimization converged after 33 steps. Maximum force component: 1.6269847250236005e-09 eV/Angstrom Maximum stress component: 5.566559185035263e-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'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10844904 0.10844904 0.10844904] [0.89155096 0.89155096 0.10844904] [0.89155096 0.10844904 0.89155096] [0.10844904 0.89155096 0.89155096] [0.60844904 0.60844904 0.60844904] [0.39155096 0.39155096 0.60844904] [0.39155096 0.60844904 0.39155096] [0.60844904 0.39155096 0.39155096] [0.06694501 0.06694501 0.2900862 ] [0.93305499 0.93305499 0.2900862 ] [0.93305499 0.06694501 0.7099138 ] [0.06694501 0.93305499 0.7099138 ] [0.2900862 0.06694501 0.06694501] [0.2900862 0.93305499 0.93305499] [0.7099138 0.93305499 0.06694501] [0.7099138 0.06694501 0.93305499] [0.06694501 0.2900862 0.06694501] [0.93305499 0.2900862 0.93305499] [0.06694501 0.7099138 0.93305499] [0.93305499 0.7099138 0.06694501] [0.56694501 0.56694501 0.7900862 ] [0.43305499 0.43305499 0.7900862 ] [0.43305499 0.56694501 0.2099138 ] [0.56694501 0.43305499 0.2099138 ] [0.7900862 0.56694501 0.56694501] [0.7900862 0.43305499 0.43305499] [0.2099138 0.43305499 0.56694501] [0.2099138 0.56694501 0.43305499] [0.56694501 0.7900862 0.56694501] [0.43305499 0.7900862 0.43305499] [0.56694501 0.2099138 0.43305499] [0.43305499 0.2099138 0.56694501] [0.52293884 0.86669614 0.73488694] [0.47706116 0.13330386 0.73488694] [0.47706116 0.86669614 0.26511306] [0.52293884 0.13330386 0.26511306] [0.73488694 0.52293884 0.86669614] [0.73488694 0.47706116 0.13330386] [0.26511306 0.47706116 0.86669614] [0.26511306 0.52293884 0.13330386] [0.86669614 0.73488694 0.52293884] [0.13330386 0.73488694 0.47706116] [0.86669614 0.26511306 0.47706116] [0.13330386 0.26511306 0.52293884] [0.86669614 0.52293884 0.73488694] [0.13330386 0.47706116 0.73488694] [0.86669614 0.47706116 0.26511306] [0.13330386 0.52293884 0.26511306] [0.52293884 0.73488694 0.86669614] [0.47706116 0.73488694 0.13330386] [0.47706116 0.26511306 0.86669614] [0.52293884 0.26511306 0.13330386] [0.73488694 0.86669614 0.52293884] [0.73488694 0.13330386 0.47706116] [0.26511306 0.86669614 0.47706116] [0.26511306 0.13330386 0.52293884] [0.02293884 0.36669614 0.23488694] [0.97706116 0.63330386 0.23488694] [0.97706116 0.36669614 0.76511306] [0.02293884 0.63330386 0.76511306] [0.23488694 0.02293884 0.36669614] [0.23488694 0.97706116 0.63330386] [0.76511306 0.97706116 0.36669614] [0.76511306 0.02293884 0.63330386] [0.36669614 0.23488694 0.02293884] [0.63330386 0.23488694 0.97706116] [0.36669614 0.76511306 0.97706116] [0.63330386 0.76511306 0.02293884] [0.36669614 0.02293884 0.23488694] [0.63330386 0.97706116 0.23488694] [0.36669614 0.97706116 0.76511306] [0.63330386 0.02293884 0.76511306] [0.02293884 0.23488694 0.36669614] [0.97706116 0.23488694 0.63330386] [0.97706116 0.76511306 0.36669614] [0.02293884 0.76511306 0.63330386] [0.23488694 0.36669614 0.02293884] [0.23488694 0.63330386 0.97706116] [0.76511306 0.36669614 0.97706116] [0.76511306 0.63330386 0.02293884]] cellpar = Cell([[12.414464715884462, -6.441895920447711e-32, -2.6950342601604396e-33], [9.108441850494775e-32, 12.414464715884462, 2.364346211276725e-18], [2.1644747057770104e-34, 2.364346211276868e-18, 12.414464715884462]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.62698473e-09 1.62698473e-09 1.62698473e-09] [-1.62698473e-09 -1.62698473e-09 1.62698473e-09] [-1.62698473e-09 1.62698473e-09 -1.62698473e-09] [ 1.62698473e-09 -1.62698473e-09 -1.62698473e-09] [ 1.62698473e-09 1.62698473e-09 1.62698473e-09] [-1.62698473e-09 -1.62698473e-09 1.62698473e-09] [-1.62698473e-09 1.62698473e-09 -1.62698473e-09] [ 1.62698473e-09 -1.62698473e-09 -1.62698473e-09] [-5.89251771e-10 -5.89251771e-10 -3.85839388e-10] [ 5.89251771e-10 5.89251771e-10 -3.85839388e-10] [ 5.89251771e-10 -5.89251771e-10 3.85839388e-10] [-5.89251771e-10 5.89251771e-10 3.85839388e-10] [-3.85839388e-10 -5.89251771e-10 -5.89251771e-10] [-3.85839388e-10 5.89251771e-10 5.89251771e-10] [ 3.85839388e-10 5.89251771e-10 -5.89251771e-10] [ 3.85839388e-10 -5.89251771e-10 5.89251771e-10] [-5.89251771e-10 -3.85839388e-10 -5.89251771e-10] [ 5.89251771e-10 -3.85839388e-10 5.89251771e-10] [-5.89251771e-10 3.85839388e-10 5.89251771e-10] [ 5.89251771e-10 3.85839388e-10 -5.89251771e-10] [-5.89251771e-10 -5.89251771e-10 -3.85839388e-10] [ 5.89251771e-10 5.89251771e-10 -3.85839388e-10] [ 5.89251771e-10 -5.89251771e-10 3.85839388e-10] [-5.89251771e-10 5.89251771e-10 3.85839388e-10] [-3.85839388e-10 -5.89251771e-10 -5.89251771e-10] [-3.85839388e-10 5.89251771e-10 5.89251771e-10] [ 3.85839388e-10 5.89251771e-10 -5.89251771e-10] [ 3.85839388e-10 -5.89251771e-10 5.89251771e-10] [-5.89251771e-10 -3.85839388e-10 -5.89251771e-10] [ 5.89251771e-10 -3.85839388e-10 5.89251771e-10] [-5.89251771e-10 3.85839388e-10 5.89251771e-10] [ 5.89251771e-10 3.85839388e-10 -5.89251771e-10] [ 2.57090738e-10 -3.43170197e-10 8.72410960e-11] [-2.57090738e-10 3.43170197e-10 8.72410960e-11] [-2.57090738e-10 -3.43170197e-10 -8.72410960e-11] [ 2.57090738e-10 3.43170197e-10 -8.72410960e-11] [ 8.72410960e-11 2.57090738e-10 -3.43170197e-10] [ 8.72410960e-11 -2.57090738e-10 3.43170197e-10] [-8.72410960e-11 -2.57090738e-10 -3.43170197e-10] [-8.72410960e-11 2.57090738e-10 3.43170197e-10] [-3.43170197e-10 8.72410960e-11 2.57090738e-10] [ 3.43170197e-10 8.72410960e-11 -2.57090738e-10] [-3.43170197e-10 -8.72410960e-11 -2.57090738e-10] [ 3.43170197e-10 -8.72410960e-11 2.57090738e-10] [-3.43170197e-10 2.57090738e-10 8.72410960e-11] [ 3.43170197e-10 -2.57090738e-10 8.72410960e-11] [-3.43170197e-10 -2.57090738e-10 -8.72410960e-11] [ 3.43170197e-10 2.57090738e-10 -8.72410960e-11] [ 2.57090738e-10 8.72410960e-11 -3.43170197e-10] [-2.57090738e-10 8.72410960e-11 3.43170197e-10] [-2.57090738e-10 -8.72410960e-11 -3.43170197e-10] [ 2.57090738e-10 -8.72410960e-11 3.43170197e-10] [ 8.72410960e-11 -3.43170197e-10 2.57090738e-10] [ 8.72410960e-11 3.43170197e-10 -2.57090738e-10] [-8.72410960e-11 -3.43170197e-10 -2.57090738e-10] [-8.72410960e-11 3.43170197e-10 2.57090738e-10] [ 2.57090738e-10 -3.43170197e-10 8.72410960e-11] [-2.57090738e-10 3.43170197e-10 8.72410960e-11] [-2.57090738e-10 -3.43170197e-10 -8.72410960e-11] [ 2.57090738e-10 3.43170197e-10 -8.72410960e-11] [ 8.72410960e-11 2.57090738e-10 -3.43170197e-10] [ 8.72410960e-11 -2.57090738e-10 3.43170197e-10] [-8.72410960e-11 -2.57090738e-10 -3.43170197e-10] [-8.72410960e-11 2.57090738e-10 3.43170197e-10] [-3.43170197e-10 8.72410960e-11 2.57090738e-10] [ 3.43170197e-10 8.72410960e-11 -2.57090738e-10] [-3.43170197e-10 -8.72410960e-11 -2.57090738e-10] [ 3.43170197e-10 -8.72410960e-11 2.57090738e-10] [-3.43170197e-10 2.57090738e-10 8.72410960e-11] [ 3.43170197e-10 -2.57090738e-10 8.72410960e-11] [-3.43170197e-10 -2.57090738e-10 -8.72410960e-11] [ 3.43170197e-10 2.57090738e-10 -8.72410960e-11] [ 2.57090738e-10 8.72410960e-11 -3.43170197e-10] [-2.57090738e-10 8.72410960e-11 3.43170197e-10] [-2.57090738e-10 -8.72410960e-11 -3.43170197e-10] [ 2.57090738e-10 -8.72410960e-11 3.43170197e-10] [ 8.72410960e-11 -3.43170197e-10 2.57090738e-10] [ 8.72410960e-11 3.43170197e-10 -2.57090738e-10] [-8.72410960e-11 -3.43170197e-10 -2.57090738e-10] [-8.72410960e-11 3.43170197e-10 2.57090738e-10]] stress = [-5.56655919e-11 -5.56655919e-11 -5.56655919e-11 -1.34149344e-27 2.69420988e-61 6.23050457e-59] energy per atom = -4.4673920836994485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0