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_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== 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 16:39:06 -557.880720 3.2712 BFGS: 1 16:39:06 -563.758568 3.3427 BFGS: 2 16:39:07 -569.581283 3.3605 BFGS: 3 16:39:07 -575.015332 3.2242 BFGS: 4 16:39:07 -579.909777 2.8729 BFGS: 5 16:39:07 -583.975686 2.2378 BFGS: 6 16:39:07 -586.908099 1.4087 BFGS: 7 16:39:08 -588.778843 0.7776 BFGS: 8 16:39:09 -589.832069 0.7017 BFGS: 9 16:39:09 -590.277868 0.5190 BFGS: 10 16:39:09 -590.771980 0.2663 BFGS: 11 16:39:10 -590.856373 0.1018 BFGS: 12 16:39:10 -590.871862 0.0804 BFGS: 13 16:39:11 -590.878006 0.0770 BFGS: 14 16:39:11 -590.883558 0.0718 BFGS: 15 16:39:12 -590.884981 0.0696 BFGS: 16 16:39:12 -590.885423 0.0688 BFGS: 17 16:39:13 -590.885953 0.0677 BFGS: 18 16:39:13 -590.887397 0.0642 BFGS: 19 16:39:14 -590.890498 0.0557 BFGS: 20 16:39:14 -590.895832 0.0649 BFGS: 21 16:39:15 -590.901085 0.0620 BFGS: 22 16:39:16 -590.905772 0.0413 BFGS: 23 16:39:18 -590.907710 0.0097 BFGS: 24 16:39:18 -590.907834 0.0021 BFGS: 25 16:39:18 -590.907848 0.0001 BFGS: 26 16:39:18 -590.907849 0.0000 BFGS: 27 16:39:19 -590.907849 0.0000 BFGS: 28 16:39:19 -590.907849 0.0000 Minimization converged after 28 steps. Maximum force component: 8.651373162420675e-10 eV/Angstrom Maximum stress component: 5.0709669542772306e-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 = [[9.43258575e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.64070097e-33 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 6.70771155e-03] [3.08234229e-01 1.91765771e-01 5.06707712e-01] [1.91765771e-01 5.06707712e-01 3.08234229e-01] [3.08234229e-01 6.70771155e-03 6.91765771e-01] [8.08234229e-01 9.93292288e-01 8.08234229e-01] [6.91765771e-01 4.93292288e-01 1.91765771e-01] [6.70771155e-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 6.70771155e-03] [4.93292288e-01 6.91765771e-01 1.91765771e-01] [5.06707712e-01 1.91765771e-01 3.08234229e-01] [6.70771155e-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 6.70771155e-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 6.70771155e-03 8.08234229e-01] [8.08234229e-01 4.93292288e-01 3.08234229e-01] [6.91765771e-01 9.93292288e-01 6.91765771e-01] [6.70771155e-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 6.70771155e-03] [5.06707712e-01 6.91765771e-01 8.08234229e-01] [6.70771155e-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 6.70771155e-03] [8.08234229e-01 6.70771155e-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([[14.761970860845508, 9.730629229562752e-33, 1.4909614887992266e-32], [1.4357216198208073e-32, 14.761970860845508, -2.13928042849129e-18], [1.378750724871335e-33, -2.139280428491253e-18, 14.761970860845508]]) forces = [[-3.63295645e-65 -6.06517797e-32 2.42607119e-31] [ 2.72933009e-31 4.85214237e-31 -7.03164456e-50] [ 2.72933009e-31 -1.21303559e-31 2.72933009e-31] [ 2.72933009e-31 -3.03258898e-32 1.21303559e-31] [-2.35025646e-31 2.88095953e-31 6.06517797e-32] [ 3.94236568e-31 -2.27444174e-31 -2.42607119e-31] [-1.21303559e-31 2.42607119e-31 -3.51582228e-50] [ 1.63001658e-31 -6.06517797e-32 1.81955339e-31] [ 8.65137316e-10 8.65137316e-10 8.65137316e-10] [-8.65137316e-10 -8.65137316e-10 8.65137316e-10] [-8.65137316e-10 8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 -8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 8.65137316e-10 -8.65137316e-10] [-8.65137316e-10 -8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 -8.65137316e-10 8.65137316e-10] [-8.65137316e-10 8.65137316e-10 8.65137316e-10] [ 8.65137316e-10 8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 -8.65137316e-10 8.65137316e-10] [-8.65137316e-10 8.65137316e-10 8.65137316e-10] [-8.65137316e-10 -8.65137316e-10 8.65137316e-10] [-8.65137316e-10 8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 -8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 8.65137316e-10 8.65137316e-10] [-8.65137316e-10 -8.65137316e-10 8.65137316e-10] [-8.65137316e-10 8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 8.65137316e-10 -8.65137316e-10] [-8.65137316e-10 -8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 -8.65137316e-10 8.65137316e-10] [ 8.65137316e-10 8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 -8.65137316e-10 8.65137316e-10] [-8.65137316e-10 -8.65137316e-10 8.65137316e-10] [-8.65137316e-10 8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 8.65137316e-10 8.65137316e-10] [ 8.65137316e-10 -8.65137316e-10 -8.65137316e-10] [-8.65137316e-10 -8.65137316e-10 -8.65137316e-10] [-8.65137316e-10 8.65137316e-10 8.65137316e-10] [-8.65137316e-10 8.65137316e-10 8.65137316e-10] [ 8.65137316e-10 -8.65137316e-10 -8.65137316e-10] [ 8.65137316e-10 8.65137316e-10 8.65137316e-10] [-8.65137316e-10 -8.65137316e-10 -8.65137316e-10] [-6.34745606e-10 -6.34745606e-10 4.98002500e-10] [ 6.34745606e-10 6.34745606e-10 4.98002500e-10] [ 6.34745606e-10 -6.34745606e-10 -4.98002500e-10] [-6.34745606e-10 6.34745606e-10 -4.98002500e-10] [ 4.98002500e-10 -6.34745606e-10 -6.34745606e-10] [ 4.98002500e-10 6.34745606e-10 6.34745606e-10] [-4.98002500e-10 6.34745606e-10 -6.34745606e-10] [-4.98002500e-10 -6.34745606e-10 6.34745606e-10] [-6.34745606e-10 4.98002500e-10 -6.34745606e-10] [ 6.34745606e-10 4.98002500e-10 6.34745606e-10] [-6.34745606e-10 -4.98002500e-10 6.34745606e-10] [ 6.34745606e-10 -4.98002500e-10 -6.34745606e-10] [-6.34745606e-10 -6.34745606e-10 -4.98002500e-10] [ 6.34745606e-10 6.34745606e-10 -4.98002500e-10] [-6.34745606e-10 6.34745606e-10 4.98002500e-10] [ 6.34745606e-10 -6.34745606e-10 4.98002500e-10] [-6.34745606e-10 4.98002500e-10 6.34745606e-10] [ 6.34745606e-10 4.98002500e-10 -6.34745606e-10] [ 6.34745606e-10 -4.98002500e-10 6.34745606e-10] [-6.34745606e-10 -4.98002500e-10 -6.34745606e-10] [ 4.98002500e-10 -6.34745606e-10 6.34745606e-10] [ 4.98002500e-10 6.34745606e-10 -6.34745606e-10] [-4.98002500e-10 -6.34745606e-10 -6.34745606e-10] [-4.98002500e-10 6.34745606e-10 6.34745606e-10] [-6.34745606e-10 -6.34745606e-10 -4.98002500e-10] [-6.34745606e-10 6.34745606e-10 4.98002500e-10] [ 6.34745606e-10 -6.34745606e-10 4.98002500e-10] [-4.98002500e-10 -6.34745606e-10 -6.34745606e-10] [ 4.98002500e-10 -6.34745606e-10 6.34745606e-10] [ 4.98002500e-10 6.34745606e-10 -6.34745606e-10] [-6.34745606e-10 -4.98002500e-10 -6.34745606e-10] [ 6.34745606e-10 4.98002500e-10 -6.34745606e-10] [-6.34745606e-10 4.98002500e-10 6.34745606e-10] [ 6.34745606e-10 6.34745606e-10 4.98002500e-10] [ 6.34745606e-10 -6.34745606e-10 -4.98002500e-10] [-6.34745606e-10 6.34745606e-10 -4.98002500e-10] [ 6.34745606e-10 -4.98002500e-10 -6.34745606e-10] [-6.34745606e-10 -4.98002500e-10 6.34745606e-10] [ 6.34745606e-10 4.98002500e-10 6.34745606e-10] [-4.98002500e-10 6.34745606e-10 -6.34745606e-10] [-4.98002500e-10 -6.34745606e-10 6.34745606e-10] [ 4.98002500e-10 6.34745606e-10 6.34745606e-10] [-6.34745606e-10 -6.34745606e-10 4.98002500e-10] [ 6.34745606e-10 6.34745606e-10 4.98002500e-10] [ 6.34745606e-10 -6.34745606e-10 -4.98002500e-10] [ 4.98002500e-10 -6.34745606e-10 -6.34745606e-10] [-4.98002500e-10 6.34745606e-10 -6.34745606e-10] [-4.98002500e-10 -6.34745606e-10 6.34745606e-10] [-6.34745606e-10 4.98002500e-10 -6.34745606e-10] [ 6.34745606e-10 4.98002500e-10 6.34745606e-10] [ 6.34745606e-10 -4.98002500e-10 -6.34745606e-10] [-6.34745606e-10 -6.34745606e-10 -4.98002500e-10] [ 6.34745606e-10 6.34745606e-10 -4.98002500e-10] [-6.34745606e-10 6.34745606e-10 4.98002500e-10] [-6.34745606e-10 4.98002500e-10 6.34745606e-10] [ 6.34745606e-10 -4.98002500e-10 6.34745606e-10] [-6.34745606e-10 -4.98002500e-10 -6.34745606e-10] [ 4.98002500e-10 -6.34745606e-10 6.34745606e-10] [ 4.98002500e-10 6.34745606e-10 -6.34745606e-10] [-4.98002500e-10 6.34745606e-10 6.34745606e-10] [-6.34745606e-10 -6.34745606e-10 -4.98002500e-10] [-6.34745606e-10 6.34745606e-10 4.98002500e-10] [ 4.98002500e-10 -6.34745606e-10 6.34745606e-10] [ 4.98002500e-10 6.34745606e-10 -6.34745606e-10] [-6.34745606e-10 -4.98002500e-10 -6.34745606e-10] [-6.34745606e-10 4.98002500e-10 6.34745606e-10] [ 6.34745606e-10 6.34745606e-10 4.98002500e-10] [ 6.34745606e-10 -6.34745606e-10 -4.98002500e-10] [ 6.34745606e-10 -4.98002500e-10 -6.34745606e-10] [ 6.34745606e-10 4.98002500e-10 6.34745606e-10] [-4.98002500e-10 6.34745606e-10 -6.34745606e-10] [-4.98002500e-10 -6.34745606e-10 6.34745606e-10] [-6.34745606e-10 -6.34745606e-10 4.98002500e-10] [-6.34745606e-10 6.34745606e-10 -4.98002500e-10] [ 4.98002500e-10 -6.34745606e-10 -6.34745606e-10] [ 4.98002500e-10 6.34745606e-10 6.34745606e-10] [-6.34745606e-10 4.98002500e-10 -6.34745606e-10] [-6.34745606e-10 -4.98002500e-10 6.34745606e-10] [ 6.34745606e-10 6.34745606e-10 -4.98002500e-10] [ 6.34745606e-10 -6.34745606e-10 4.98002500e-10] [ 6.34745606e-10 4.98002500e-10 -6.34745606e-10] [ 6.34745606e-10 -4.98002500e-10 6.34745606e-10] [-4.98002500e-10 -6.34745606e-10 -6.34745606e-10] [-4.98002500e-10 6.34745606e-10 6.34745606e-10] [ 6.34745606e-10 -6.34745606e-10 4.98002500e-10] [-4.98002500e-10 -6.34745606e-10 -6.34745606e-10] [ 6.34745606e-10 4.98002500e-10 -6.34745606e-10] [-6.34745606e-10 6.34745606e-10 -4.98002500e-10] [-6.34745606e-10 -4.98002500e-10 6.34745606e-10] [ 4.98002500e-10 6.34745606e-10 6.34745606e-10] [-6.34745606e-10 -6.34745606e-10 4.98002500e-10] [ 4.98002500e-10 -6.34745606e-10 -6.34745606e-10] [-6.34745606e-10 4.98002500e-10 -6.34745606e-10] [ 6.34745606e-10 6.34745606e-10 -4.98002500e-10] [ 6.34745606e-10 -4.98002500e-10 6.34745606e-10] [-4.98002500e-10 6.34745606e-10 6.34745606e-10]] stress = [-5.07096695e-11 -5.07096695e-11 -5.07096695e-11 7.47607330e-27 -7.54172181e-35 1.10900054e-50] energy per atom = -4.344910650874449 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0