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 15:01:04 -557.880718 3.271208 BFGS: 1 15:01:04 -563.758567 3.342727 BFGS: 2 15:01:05 -569.581281 3.360476 BFGS: 3 15:01:05 -575.015331 3.224173 BFGS: 4 15:01:06 -579.909776 2.872890 BFGS: 5 15:01:06 -583.975685 2.237771 BFGS: 6 15:01:06 -586.908097 1.408713 BFGS: 7 15:01:07 -588.778842 0.777558 BFGS: 8 15:01:07 -589.832069 0.701701 BFGS: 9 15:01:08 -590.277866 0.519017 BFGS: 10 15:01:08 -590.771978 0.266322 BFGS: 11 15:01:08 -590.856371 0.101771 BFGS: 12 15:01:09 -590.871860 0.080362 BFGS: 13 15:01:09 -590.878005 0.076990 BFGS: 14 15:01:09 -590.883556 0.071789 BFGS: 15 15:01:10 -590.884979 0.069584 BFGS: 16 15:01:10 -590.885421 0.068799 BFGS: 17 15:01:10 -590.885951 0.067724 BFGS: 18 15:01:11 -590.887395 0.064243 BFGS: 19 15:01:11 -590.890496 0.055684 BFGS: 20 15:01:11 -590.895829 0.064858 BFGS: 21 15:01:12 -590.901083 0.062006 BFGS: 22 15:01:12 -590.905769 0.041288 BFGS: 23 15:01:12 -590.907708 0.009709 BFGS: 24 15:01:13 -590.907832 0.002076 BFGS: 25 15:01:13 -590.907846 0.000101 BFGS: 26 15:01:13 -590.907846 0.000012 BFGS: 27 15:01:13 -590.907846 0.000000 BFGS: 28 15:01:14 -590.907846 0.000000 Minimization converged after 28 steps. Maximum force component: 8.63890006983874e-10 eV/Angstrom Maximum stress component: 5.070141899592301e-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 = [[1.46476430e-33 2.95035365e-33 6.04159212e-33] [6.34716795e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.40973856e-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, 2.3555702005688745e-33, 1.1584660731576947e-32], [-1.868910798221979e-34, 14.761970862768788, 2.6319985491627826e-18], [-2.063978283972394e-32, 2.6319985491627602e-18, 14.761970862768788]]) forces = [[-1.09173203e-30 -2.18346407e-30 -1.81955339e-31] [ 5.45866017e-31 1.21303559e-31 -1.81955339e-31] [-1.18270970e-30 -1.81955339e-31 -3.24418868e-50] [ 6.06517797e-31 1.00075436e-30 1.51629449e-31] [ 1.85746075e-31 7.92263872e-31 -2.72933009e-31] [-1.51629449e-31 -5.30703072e-32 -4.67208240e-31] [-2.57770064e-31 1.91053106e-30 -7.42984301e-31] [-1.51629449e-32 -1.88020517e-30 -2.91886690e-31] [ 8.63890007e-10 8.63890007e-10 8.63890007e-10] [-8.63890007e-10 -8.63890007e-10 8.63890007e-10] [-8.63890007e-10 8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 -8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 8.63890007e-10 -8.63890007e-10] [-8.63890007e-10 -8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 -8.63890007e-10 8.63890007e-10] [-8.63890007e-10 8.63890007e-10 8.63890007e-10] [ 8.63890007e-10 8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 -8.63890007e-10 8.63890007e-10] [-8.63890007e-10 8.63890007e-10 8.63890007e-10] [-8.63890007e-10 -8.63890007e-10 8.63890007e-10] [-8.63890007e-10 8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 -8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 8.63890007e-10 8.63890007e-10] [-8.63890007e-10 -8.63890007e-10 8.63890007e-10] [-8.63890007e-10 8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 8.63890007e-10 -8.63890007e-10] [-8.63890007e-10 -8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 -8.63890007e-10 8.63890007e-10] [ 8.63890007e-10 8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 -8.63890007e-10 8.63890007e-10] [-8.63890007e-10 -8.63890007e-10 8.63890007e-10] [-8.63890007e-10 8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 8.63890007e-10 8.63890007e-10] [ 8.63890007e-10 -8.63890007e-10 -8.63890007e-10] [-8.63890007e-10 -8.63890007e-10 -8.63890007e-10] [-8.63890007e-10 8.63890007e-10 8.63890007e-10] [-8.63890007e-10 8.63890007e-10 8.63890007e-10] [ 8.63890007e-10 -8.63890007e-10 -8.63890007e-10] [ 8.63890007e-10 8.63890007e-10 8.63890007e-10] [-8.63890007e-10 -8.63890007e-10 -8.63890007e-10] [-6.34430558e-10 -6.34430558e-10 4.99434106e-10] [ 6.34430558e-10 6.34430558e-10 4.99434106e-10] [ 6.34430558e-10 -6.34430558e-10 -4.99434106e-10] [-6.34430558e-10 6.34430558e-10 -4.99434106e-10] [ 4.99434106e-10 -6.34430558e-10 -6.34430558e-10] [ 4.99434106e-10 6.34430558e-10 6.34430558e-10] [-4.99434106e-10 6.34430558e-10 -6.34430558e-10] [-4.99434106e-10 -6.34430558e-10 6.34430558e-10] [-6.34430558e-10 4.99434106e-10 -6.34430558e-10] [ 6.34430558e-10 4.99434106e-10 6.34430558e-10] [-6.34430558e-10 -4.99434106e-10 6.34430558e-10] [ 6.34430558e-10 -4.99434106e-10 -6.34430558e-10] [-6.34430558e-10 -6.34430558e-10 -4.99434106e-10] [ 6.34430558e-10 6.34430558e-10 -4.99434106e-10] [-6.34430558e-10 6.34430558e-10 4.99434106e-10] [ 6.34430558e-10 -6.34430558e-10 4.99434106e-10] [-6.34430558e-10 4.99434106e-10 6.34430558e-10] [ 6.34430558e-10 4.99434106e-10 -6.34430558e-10] [ 6.34430558e-10 -4.99434106e-10 6.34430558e-10] [-6.34430558e-10 -4.99434106e-10 -6.34430558e-10] [ 4.99434106e-10 -6.34430558e-10 6.34430558e-10] [ 4.99434106e-10 6.34430558e-10 -6.34430558e-10] [-4.99434106e-10 -6.34430558e-10 -6.34430558e-10] [-4.99434106e-10 6.34430558e-10 6.34430558e-10] [-6.34430558e-10 -6.34430558e-10 -4.99434106e-10] [-6.34430558e-10 6.34430558e-10 4.99434106e-10] [ 6.34430558e-10 -6.34430558e-10 4.99434106e-10] [-4.99434106e-10 -6.34430558e-10 -6.34430558e-10] [ 4.99434106e-10 -6.34430558e-10 6.34430558e-10] [ 4.99434106e-10 6.34430558e-10 -6.34430558e-10] [-6.34430558e-10 -4.99434106e-10 -6.34430558e-10] [ 6.34430558e-10 4.99434106e-10 -6.34430558e-10] [-6.34430558e-10 4.99434106e-10 6.34430558e-10] [ 6.34430558e-10 6.34430558e-10 4.99434106e-10] [ 6.34430558e-10 -6.34430558e-10 -4.99434106e-10] [-6.34430558e-10 6.34430558e-10 -4.99434106e-10] [ 6.34430558e-10 -4.99434106e-10 -6.34430558e-10] [-6.34430558e-10 -4.99434106e-10 6.34430558e-10] [ 6.34430558e-10 4.99434106e-10 6.34430558e-10] [-4.99434106e-10 6.34430558e-10 -6.34430558e-10] [-4.99434106e-10 -6.34430558e-10 6.34430558e-10] [ 4.99434106e-10 6.34430558e-10 6.34430558e-10] [-6.34430558e-10 -6.34430558e-10 4.99434106e-10] [ 6.34430558e-10 6.34430558e-10 4.99434106e-10] [ 6.34430558e-10 -6.34430558e-10 -4.99434106e-10] [ 4.99434106e-10 -6.34430558e-10 -6.34430558e-10] [-4.99434106e-10 6.34430558e-10 -6.34430558e-10] [-4.99434106e-10 -6.34430558e-10 6.34430558e-10] [-6.34430558e-10 4.99434106e-10 -6.34430558e-10] [ 6.34430558e-10 4.99434106e-10 6.34430558e-10] [ 6.34430558e-10 -4.99434106e-10 -6.34430558e-10] [-6.34430558e-10 -6.34430558e-10 -4.99434106e-10] [ 6.34430558e-10 6.34430558e-10 -4.99434106e-10] [-6.34430558e-10 6.34430558e-10 4.99434106e-10] [-6.34430558e-10 4.99434106e-10 6.34430558e-10] [ 6.34430558e-10 -4.99434106e-10 6.34430558e-10] [-6.34430558e-10 -4.99434106e-10 -6.34430558e-10] [ 4.99434106e-10 -6.34430558e-10 6.34430558e-10] [ 4.99434106e-10 6.34430558e-10 -6.34430558e-10] [-4.99434106e-10 6.34430558e-10 6.34430558e-10] [-6.34430558e-10 -6.34430558e-10 -4.99434106e-10] [-6.34430558e-10 6.34430558e-10 4.99434106e-10] [ 4.99434106e-10 -6.34430558e-10 6.34430558e-10] [ 4.99434106e-10 6.34430558e-10 -6.34430558e-10] [-6.34430558e-10 -4.99434106e-10 -6.34430558e-10] [-6.34430558e-10 4.99434106e-10 6.34430558e-10] [ 6.34430558e-10 6.34430558e-10 4.99434106e-10] [ 6.34430558e-10 -6.34430558e-10 -4.99434106e-10] [ 6.34430558e-10 -4.99434106e-10 -6.34430558e-10] [ 6.34430558e-10 4.99434106e-10 6.34430558e-10] [-4.99434106e-10 6.34430558e-10 -6.34430558e-10] [-4.99434106e-10 -6.34430558e-10 6.34430558e-10] [-6.34430558e-10 -6.34430558e-10 4.99434106e-10] [-6.34430558e-10 6.34430558e-10 -4.99434106e-10] [ 4.99434106e-10 -6.34430558e-10 -6.34430558e-10] [ 4.99434106e-10 6.34430558e-10 6.34430558e-10] [-6.34430558e-10 4.99434106e-10 -6.34430558e-10] [-6.34430558e-10 -4.99434106e-10 6.34430558e-10] [ 6.34430558e-10 6.34430558e-10 -4.99434106e-10] [ 6.34430558e-10 -6.34430558e-10 4.99434106e-10] [ 6.34430558e-10 4.99434106e-10 -6.34430558e-10] [ 6.34430558e-10 -4.99434106e-10 6.34430558e-10] [-4.99434106e-10 -6.34430558e-10 -6.34430558e-10] [-4.99434106e-10 6.34430558e-10 6.34430558e-10] [ 6.34430558e-10 -6.34430558e-10 4.99434106e-10] [-4.99434106e-10 -6.34430558e-10 -6.34430558e-10] [ 6.34430558e-10 4.99434106e-10 -6.34430558e-10] [-6.34430558e-10 6.34430558e-10 -4.99434106e-10] [-6.34430558e-10 -4.99434106e-10 6.34430558e-10] [ 4.99434106e-10 6.34430558e-10 6.34430558e-10] [-6.34430558e-10 -6.34430558e-10 4.99434106e-10] [ 4.99434106e-10 -6.34430558e-10 -6.34430558e-10] [-6.34430558e-10 4.99434106e-10 -6.34430558e-10] [ 6.34430558e-10 6.34430558e-10 -4.99434106e-10] [ 6.34430558e-10 -4.99434106e-10 6.34430558e-10] [-4.99434106e-10 6.34430558e-10 6.34430558e-10]] stress = [-5.07014190e-11 -5.07014190e-11 -5.07014190e-11 1.54561419e-26 -1.50834436e-34 -2.47873556e-50] energy per atom = -4.3449106328953455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0