element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:39:23 -557.880718 3.2712 BFGS: 1 16:39:23 -563.758567 3.3427 BFGS: 2 16:39:24 -569.581281 3.3605 BFGS: 3 16:39:24 -575.015331 3.2242 BFGS: 4 16:39:24 -579.909776 2.8729 BFGS: 5 16:39:24 -583.975685 2.2378 BFGS: 6 16:39:25 -586.908097 1.4087 BFGS: 7 16:39:25 -588.778842 0.7776 BFGS: 8 16:39:26 -589.832069 0.7017 BFGS: 9 16:39:26 -590.277866 0.5190 BFGS: 10 16:39:27 -590.771978 0.2663 BFGS: 11 16:39:28 -590.856371 0.1018 BFGS: 12 16:39:28 -590.871860 0.0804 BFGS: 13 16:39:29 -590.878005 0.0770 BFGS: 14 16:39:30 -590.883556 0.0718 BFGS: 15 16:39:30 -590.884979 0.0696 BFGS: 16 16:39:31 -590.885421 0.0688 BFGS: 17 16:39:32 -590.885951 0.0677 BFGS: 18 16:39:32 -590.887395 0.0642 BFGS: 19 16:39:33 -590.890496 0.0557 BFGS: 20 16:39:34 -590.895829 0.0649 BFGS: 21 16:39:34 -590.901083 0.0620 BFGS: 22 16:39:35 -590.905769 0.0413 BFGS: 23 16:39:36 -590.907708 0.0097 BFGS: 24 16:39:36 -590.907832 0.0021 BFGS: 25 16:39:37 -590.907846 0.0001 BFGS: 26 16:39:37 -590.907846 0.0000 BFGS: 27 16:39:38 -590.907846 0.0000 BFGS: 28 16:39:39 -590.907846 0.0000 Minimization converged after 28 steps. Maximum force component: 8.638940707181762e-10 eV/Angstrom Maximum stress component: 5.070145985879631e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 0.00000000e+00 4.30104040e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.81805778e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.05557725e-01 9.05557725e-01 9.05557725e-01] [9.44422745e-02 5.94442275e-01 4.05557725e-01] [5.94442275e-01 4.05557725e-01 9.44422745e-02] [4.05557725e-01 9.44422745e-02 5.94442275e-01] [6.55557725e-01 1.55557725e-01 8.44442275e-01] [3.44442275e-01 3.44442275e-01 3.44442275e-01] [1.55557725e-01 8.44442275e-01 6.55557725e-01] [8.44442275e-01 6.55557725e-01 1.55557725e-01] [1.55557725e-01 6.55557725e-01 8.44442275e-01] [6.55557725e-01 8.44442275e-01 1.55557725e-01] [8.44442275e-01 1.55557725e-01 6.55557725e-01] [5.94442275e-01 9.44422745e-02 4.05557725e-01] [9.44422745e-02 4.05557725e-01 5.94442275e-01] [4.05557725e-01 5.94442275e-01 9.44422745e-02] [9.05557725e-01 4.05557725e-01 4.05557725e-01] [9.44422745e-02 9.44422745e-02 9.05557725e-01] [5.94442275e-01 9.05557725e-01 5.94442275e-01] [6.55557725e-01 6.55557725e-01 3.44442275e-01] [3.44442275e-01 8.44442275e-01 8.44442275e-01] [1.55557725e-01 3.44442275e-01 1.55557725e-01] [1.55557725e-01 1.55557725e-01 3.44442275e-01] [6.55557725e-01 3.44442275e-01 6.55557725e-01] [5.94442275e-01 5.94442275e-01 9.05557725e-01] [9.44422745e-02 9.05557725e-01 9.44422745e-02] [4.05557725e-01 9.05557725e-01 4.05557725e-01] [9.05557725e-01 9.44422745e-02 9.44422745e-02] [8.44442275e-01 3.44442275e-01 8.44442275e-01] [3.44442275e-01 6.55557725e-01 6.55557725e-01] [3.44442275e-01 1.55557725e-01 1.55557725e-01] [9.05557725e-01 5.94442275e-01 5.94442275e-01] [4.05557725e-01 4.05557725e-01 9.05557725e-01] [8.44442275e-01 8.44442275e-01 3.44442275e-01] [4.41765771e-01 4.41765771e-01 2.56707712e-01] [5.58234229e-01 5.82342294e-02 7.56707712e-01] [5.82342294e-02 9.41765771e-01 7.43292288e-01] [9.41765771e-01 5.58234229e-01 2.43292288e-01] [2.56707712e-01 4.41765771e-01 4.41765771e-01] [7.56707712e-01 5.58234229e-01 5.82342294e-02] [7.43292288e-01 5.82342294e-02 9.41765771e-01] [2.43292288e-01 9.41765771e-01 5.58234229e-01] [4.41765771e-01 2.56707712e-01 4.41765771e-01] [5.82342294e-02 7.56707712e-01 5.58234229e-01] [9.41765771e-01 7.43292288e-01 5.82342294e-02] [5.58234229e-01 2.43292288e-01 9.41765771e-01] [1.91765771e-01 6.91765771e-01 4.93292288e-01] [8.08234229e-01 8.08234229e-01 9.93292288e-01] [6.91765771e-01 3.08234229e-01 6.70771156e-03] [3.08234229e-01 1.91765771e-01 5.06707712e-01] [1.91765771e-01 5.06707712e-01 3.08234229e-01] [3.08234229e-01 6.70771156e-03 6.91765771e-01] [8.08234229e-01 9.93292288e-01 8.08234229e-01] [6.91765771e-01 4.93292288e-01 1.91765771e-01] [6.70771156e-03 6.91765771e-01 3.08234229e-01] [5.06707712e-01 3.08234229e-01 1.91765771e-01] [4.93292288e-01 1.91765771e-01 6.91765771e-01] [9.93292288e-01 8.08234229e-01 8.08234229e-01] [6.91765771e-01 1.91765771e-01 4.93292288e-01] [1.91765771e-01 3.08234229e-01 5.06707712e-01] [3.08234229e-01 6.91765771e-01 6.70771156e-03] [4.93292288e-01 6.91765771e-01 1.91765771e-01] [5.06707712e-01 1.91765771e-01 3.08234229e-01] [6.70771156e-03 3.08234229e-01 6.91765771e-01] [1.91765771e-01 4.93292288e-01 6.91765771e-01] [3.08234229e-01 5.06707712e-01 1.91765771e-01] [6.91765771e-01 6.70771156e-03 3.08234229e-01] [5.82342294e-02 5.58234229e-01 7.56707712e-01] [5.58234229e-01 9.41765771e-01 2.43292288e-01] [9.41765771e-01 5.82342294e-02 7.43292288e-01] [5.82342294e-02 7.43292288e-01 9.41765771e-01] [9.41765771e-01 2.43292288e-01 5.58234229e-01] [5.58234229e-01 7.56707712e-01 5.82342294e-02] [2.43292288e-01 5.58234229e-01 9.41765771e-01] [7.43292288e-01 9.41765771e-01 5.82342294e-02] [7.56707712e-01 5.82342294e-02 5.58234229e-01] [4.41765771e-01 9.41765771e-01 7.56707712e-01] [5.58234229e-01 5.58234229e-01 2.56707712e-01] [5.82342294e-02 4.41765771e-01 2.43292288e-01] [2.56707712e-01 9.41765771e-01 9.41765771e-01] [7.43292288e-01 5.58234229e-01 4.41765771e-01] [2.43292288e-01 4.41765771e-01 5.82342294e-02] [4.41765771e-01 7.56707712e-01 9.41765771e-01] [5.82342294e-02 2.56707712e-01 5.82342294e-02] [5.58234229e-01 7.43292288e-01 4.41765771e-01] [1.91765771e-01 1.91765771e-01 9.93292288e-01] [8.08234229e-01 3.08234229e-01 4.93292288e-01] [6.91765771e-01 8.08234229e-01 5.06707712e-01] [1.91765771e-01 6.70771156e-03 8.08234229e-01] [8.08234229e-01 4.93292288e-01 3.08234229e-01] [6.91765771e-01 9.93292288e-01 6.91765771e-01] [6.70771156e-03 1.91765771e-01 8.08234229e-01] [5.06707712e-01 8.08234229e-01 6.91765771e-01] [9.93292288e-01 3.08234229e-01 3.08234229e-01] [6.91765771e-01 6.91765771e-01 9.93292288e-01] [1.91765771e-01 8.08234229e-01 6.70771156e-03] [5.06707712e-01 6.91765771e-01 8.08234229e-01] [6.70771156e-03 8.08234229e-01 1.91765771e-01] [1.91765771e-01 9.93292288e-01 1.91765771e-01] [6.91765771e-01 5.06707712e-01 8.08234229e-01] [5.82342294e-02 5.82342294e-02 2.56707712e-01] [5.58234229e-01 4.41765771e-01 7.43292288e-01] [5.82342294e-02 2.43292288e-01 4.41765771e-01] [5.58234229e-01 2.56707712e-01 5.58234229e-01] [2.43292288e-01 5.82342294e-02 4.41765771e-01] [7.43292288e-01 4.41765771e-01 5.58234229e-01] [9.41765771e-01 4.41765771e-01 7.56707712e-01] [4.41765771e-01 5.58234229e-01 7.43292288e-01] [7.56707712e-01 4.41765771e-01 9.41765771e-01] [2.56707712e-01 5.58234229e-01 5.58234229e-01] [9.41765771e-01 2.56707712e-01 9.41765771e-01] [4.41765771e-01 7.43292288e-01 5.58234229e-01] [3.08234229e-01 8.08234229e-01 4.93292288e-01] [8.08234229e-01 1.91765771e-01 6.70771156e-03] [8.08234229e-01 6.70771156e-03 1.91765771e-01] [3.08234229e-01 9.93292288e-01 3.08234229e-01] [9.93292288e-01 1.91765771e-01 1.91765771e-01] [4.93292288e-01 8.08234229e-01 3.08234229e-01] [8.08234229e-01 6.91765771e-01 5.06707712e-01] [9.93292288e-01 6.91765771e-01 6.91765771e-01] [8.08234229e-01 5.06707712e-01 6.91765771e-01] [4.41765771e-01 5.82342294e-02 2.43292288e-01] [4.41765771e-01 2.43292288e-01 5.82342294e-02] [2.56707712e-01 5.82342294e-02 5.82342294e-02] [9.41765771e-01 9.41765771e-01 2.56707712e-01] [7.56707712e-01 9.41765771e-01 4.41765771e-01] [9.41765771e-01 7.56707712e-01 4.41765771e-01] [3.08234229e-01 3.08234229e-01 9.93292288e-01] [3.08234229e-01 4.93292288e-01 8.08234229e-01] [4.93292288e-01 3.08234229e-01 8.08234229e-01]] cellpar = Cell([[14.761970862768788, 2.7319526416693852e-33, -5.210409404980609e-33], [6.548146200264364e-33, 14.761970862768788, 8.594016595684175e-19], [4.4347222490519006e-33, 8.594016595684161e-19, 14.761970862768788]]) forces = [[ 6.06517797e-32 -1.06140614e-31 -3.03258898e-32] [-3.03258898e-32 -9.09776695e-32 -1.36466504e-31] [-3.03258898e-32 1.51629449e-32 9.09776695e-32] [ 1.06140614e-31 1.51629449e-31 -9.09776695e-32] [-2.31234910e-31 -1.51629449e-31 6.44425159e-32] [-5.97040956e-32 -3.03258898e-32 3.79073623e-32] [ 1.89536811e-32 -3.03258898e-32 -3.79073623e-33] [-3.03258898e-32 -5.30703072e-32 -7.58147246e-32] [ 8.63894071e-10 8.63894071e-10 8.63894071e-10] [-8.63894071e-10 -8.63894071e-10 8.63894071e-10] [-8.63894071e-10 8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 -8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 8.63894071e-10 -8.63894071e-10] [-8.63894071e-10 -8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 -8.63894071e-10 8.63894071e-10] [-8.63894071e-10 8.63894071e-10 8.63894071e-10] [ 8.63894071e-10 8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 -8.63894071e-10 8.63894071e-10] [-8.63894071e-10 8.63894071e-10 8.63894071e-10] [-8.63894071e-10 -8.63894071e-10 8.63894071e-10] [-8.63894071e-10 8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 -8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 8.63894071e-10 8.63894071e-10] [-8.63894071e-10 -8.63894071e-10 8.63894071e-10] [-8.63894071e-10 8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 8.63894071e-10 -8.63894071e-10] [-8.63894071e-10 -8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 -8.63894071e-10 8.63894071e-10] [ 8.63894071e-10 8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 -8.63894071e-10 8.63894071e-10] [-8.63894071e-10 -8.63894071e-10 8.63894071e-10] [-8.63894071e-10 8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 8.63894071e-10 8.63894071e-10] [ 8.63894071e-10 -8.63894071e-10 -8.63894071e-10] [-8.63894071e-10 -8.63894071e-10 -8.63894071e-10] [-8.63894071e-10 8.63894071e-10 8.63894071e-10] [-8.63894071e-10 8.63894071e-10 8.63894071e-10] [ 8.63894071e-10 -8.63894071e-10 -8.63894071e-10] [ 8.63894071e-10 8.63894071e-10 8.63894071e-10] [-8.63894071e-10 -8.63894071e-10 -8.63894071e-10] [-6.34418454e-10 -6.34418454e-10 4.99430911e-10] [ 6.34418454e-10 6.34418454e-10 4.99430911e-10] [ 6.34418454e-10 -6.34418454e-10 -4.99430911e-10] [-6.34418454e-10 6.34418454e-10 -4.99430911e-10] [ 4.99430911e-10 -6.34418454e-10 -6.34418454e-10] [ 4.99430911e-10 6.34418454e-10 6.34418454e-10] [-4.99430911e-10 6.34418454e-10 -6.34418454e-10] [-4.99430911e-10 -6.34418454e-10 6.34418454e-10] [-6.34418454e-10 4.99430911e-10 -6.34418454e-10] [ 6.34418454e-10 4.99430911e-10 6.34418454e-10] [-6.34418454e-10 -4.99430911e-10 6.34418454e-10] [ 6.34418454e-10 -4.99430911e-10 -6.34418454e-10] [-6.34418454e-10 -6.34418454e-10 -4.99430911e-10] [ 6.34418454e-10 6.34418454e-10 -4.99430911e-10] [-6.34418454e-10 6.34418454e-10 4.99430911e-10] [ 6.34418454e-10 -6.34418454e-10 4.99430911e-10] [-6.34418454e-10 4.99430911e-10 6.34418454e-10] [ 6.34418454e-10 4.99430911e-10 -6.34418454e-10] [ 6.34418454e-10 -4.99430911e-10 6.34418454e-10] [-6.34418454e-10 -4.99430911e-10 -6.34418454e-10] [ 4.99430911e-10 -6.34418454e-10 6.34418454e-10] [ 4.99430911e-10 6.34418454e-10 -6.34418454e-10] [-4.99430911e-10 -6.34418454e-10 -6.34418454e-10] [-4.99430911e-10 6.34418454e-10 6.34418454e-10] [-6.34418454e-10 -6.34418454e-10 -4.99430911e-10] [-6.34418454e-10 6.34418454e-10 4.99430911e-10] [ 6.34418454e-10 -6.34418454e-10 4.99430911e-10] [-4.99430911e-10 -6.34418454e-10 -6.34418454e-10] [ 4.99430911e-10 -6.34418454e-10 6.34418454e-10] [ 4.99430911e-10 6.34418454e-10 -6.34418454e-10] [-6.34418454e-10 -4.99430911e-10 -6.34418454e-10] [ 6.34418454e-10 4.99430911e-10 -6.34418454e-10] [-6.34418454e-10 4.99430911e-10 6.34418454e-10] [ 6.34418454e-10 6.34418454e-10 4.99430911e-10] [ 6.34418454e-10 -6.34418454e-10 -4.99430911e-10] [-6.34418454e-10 6.34418454e-10 -4.99430911e-10] [ 6.34418454e-10 -4.99430911e-10 -6.34418454e-10] [-6.34418454e-10 -4.99430911e-10 6.34418454e-10] [ 6.34418454e-10 4.99430911e-10 6.34418454e-10] [-4.99430911e-10 6.34418454e-10 -6.34418454e-10] [-4.99430911e-10 -6.34418454e-10 6.34418454e-10] [ 4.99430911e-10 6.34418454e-10 6.34418454e-10] [-6.34418454e-10 -6.34418454e-10 4.99430911e-10] [ 6.34418454e-10 6.34418454e-10 4.99430911e-10] [ 6.34418454e-10 -6.34418454e-10 -4.99430911e-10] [ 4.99430911e-10 -6.34418454e-10 -6.34418454e-10] [-4.99430911e-10 6.34418454e-10 -6.34418454e-10] [-4.99430911e-10 -6.34418454e-10 6.34418454e-10] [-6.34418454e-10 4.99430911e-10 -6.34418454e-10] [ 6.34418454e-10 4.99430911e-10 6.34418454e-10] [ 6.34418454e-10 -4.99430911e-10 -6.34418454e-10] [-6.34418454e-10 -6.34418454e-10 -4.99430911e-10] [ 6.34418454e-10 6.34418454e-10 -4.99430911e-10] [-6.34418454e-10 6.34418454e-10 4.99430911e-10] [-6.34418454e-10 4.99430911e-10 6.34418454e-10] [ 6.34418454e-10 -4.99430911e-10 6.34418454e-10] [-6.34418454e-10 -4.99430911e-10 -6.34418454e-10] [ 4.99430911e-10 -6.34418454e-10 6.34418454e-10] [ 4.99430911e-10 6.34418454e-10 -6.34418454e-10] [-4.99430911e-10 6.34418454e-10 6.34418454e-10] [-6.34418454e-10 -6.34418454e-10 -4.99430911e-10] [-6.34418454e-10 6.34418454e-10 4.99430911e-10] [ 4.99430911e-10 -6.34418454e-10 6.34418454e-10] [ 4.99430911e-10 6.34418454e-10 -6.34418454e-10] [-6.34418454e-10 -4.99430911e-10 -6.34418454e-10] [-6.34418454e-10 4.99430911e-10 6.34418454e-10] [ 6.34418454e-10 6.34418454e-10 4.99430911e-10] [ 6.34418454e-10 -6.34418454e-10 -4.99430911e-10] [ 6.34418454e-10 -4.99430911e-10 -6.34418454e-10] [ 6.34418454e-10 4.99430911e-10 6.34418454e-10] [-4.99430911e-10 6.34418454e-10 -6.34418454e-10] [-4.99430911e-10 -6.34418454e-10 6.34418454e-10] [-6.34418454e-10 -6.34418454e-10 4.99430911e-10] [-6.34418454e-10 6.34418454e-10 -4.99430911e-10] [ 4.99430911e-10 -6.34418454e-10 -6.34418454e-10] [ 4.99430911e-10 6.34418454e-10 6.34418454e-10] [-6.34418454e-10 4.99430911e-10 -6.34418454e-10] [-6.34418454e-10 -4.99430911e-10 6.34418454e-10] [ 6.34418454e-10 6.34418454e-10 -4.99430911e-10] [ 6.34418454e-10 -6.34418454e-10 4.99430911e-10] [ 6.34418454e-10 4.99430911e-10 -6.34418454e-10] [ 6.34418454e-10 -4.99430911e-10 6.34418454e-10] [-4.99430911e-10 -6.34418454e-10 -6.34418454e-10] [-4.99430911e-10 6.34418454e-10 6.34418454e-10] [ 6.34418454e-10 -6.34418454e-10 4.99430911e-10] [-4.99430911e-10 -6.34418454e-10 -6.34418454e-10] [ 6.34418454e-10 4.99430911e-10 -6.34418454e-10] [-6.34418454e-10 6.34418454e-10 -4.99430911e-10] [-6.34418454e-10 -4.99430911e-10 6.34418454e-10] [ 4.99430911e-10 6.34418454e-10 6.34418454e-10] [-6.34418454e-10 -6.34418454e-10 4.99430911e-10] [ 4.99430911e-10 -6.34418454e-10 -6.34418454e-10] [-6.34418454e-10 4.99430911e-10 -6.34418454e-10] [ 6.34418454e-10 6.34418454e-10 -4.99430911e-10] [ 6.34418454e-10 -4.99430911e-10 6.34418454e-10] [-4.99430911e-10 6.34418454e-10 6.34418454e-10]] stress = [-5.07014599e-11 -5.07014599e-11 -5.07014599e-11 -3.34646638e-27 3.77086091e-35 1.47352910e-51] energy per atom = -4.344910632895347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0