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 16:02:19 -557.880720 3.271208 BFGS: 1 16:02:21 -563.758568 3.342727 BFGS: 2 16:02:22 -569.581283 3.360476 BFGS: 3 16:02:25 -575.015332 3.224173 BFGS: 4 16:02:26 -579.909777 2.872891 BFGS: 5 16:02:26 -583.975686 2.237771 BFGS: 6 16:02:27 -586.908099 1.408713 BFGS: 7 16:02:29 -588.778843 0.777558 BFGS: 8 16:02:32 -589.832069 0.701701 BFGS: 9 16:02:33 -590.277868 0.519017 BFGS: 10 16:02:35 -590.771980 0.266322 BFGS: 11 16:02:36 -590.856373 0.101771 BFGS: 12 16:02:38 -590.871862 0.080362 BFGS: 13 16:02:40 -590.878006 0.076990 BFGS: 14 16:02:43 -590.883558 0.071789 BFGS: 15 16:02:45 -590.884981 0.069584 BFGS: 16 16:02:46 -590.885423 0.068799 BFGS: 17 16:02:47 -590.885953 0.067724 BFGS: 18 16:02:48 -590.887397 0.064243 BFGS: 19 16:02:49 -590.890498 0.055684 BFGS: 20 16:02:50 -590.895832 0.064858 BFGS: 21 16:02:51 -590.901085 0.062006 BFGS: 22 16:02:53 -590.905772 0.041288 BFGS: 23 16:02:54 -590.907710 0.009710 BFGS: 24 16:02:55 -590.907834 0.002076 BFGS: 25 16:02:56 -590.907848 0.000101 BFGS: 26 16:02:57 -590.907849 0.000012 BFGS: 27 16:02:58 -590.907849 0.000000 BFGS: 28 16:02:59 -590.907849 0.000000 Minimization converged after 28 steps. Maximum force component: 8.651322946512859e-10 eV/Angstrom Maximum stress component: 5.070924858155065e-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 3.85736684e-33 8.01572860e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.58331520e-33] [5.00000000e-01 1.25353016e-32 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([[14.76197086084551, -2.85053567782442e-33, 4.466794962314182e-33], [2.3396292493026493e-32, 14.76197086084551, 2.1601786646924114e-19], [-9.131787471949378e-33, 2.1601786646922265e-19, 14.76197086084551]]) forces = [[-6.06517797e-32 2.72933009e-31 6.06517797e-31] [-1.65757965e-63 -1.15238381e-30 -2.72933009e-31] [-1.89536811e-31 1.63759805e-30 3.33584788e-31] [ 1.46891029e-32 1.94085695e-30 -6.97495466e-31] [ 4.85214237e-31 -1.57694627e-30 -2.12281229e-31] [-8.49124915e-31 -2.42607119e-31 -2.42607119e-31] [ 1.12205792e-30 -3.33584788e-31 3.94236568e-31] [-1.33433915e-30 -6.06517797e-31 -2.42607119e-31] [ 8.65132295e-10 8.65132295e-10 8.65132295e-10] [-8.65132295e-10 -8.65132295e-10 8.65132295e-10] [-8.65132295e-10 8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 -8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 8.65132295e-10 -8.65132295e-10] [-8.65132295e-10 -8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 -8.65132295e-10 8.65132295e-10] [-8.65132295e-10 8.65132295e-10 8.65132295e-10] [ 8.65132295e-10 8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 -8.65132295e-10 8.65132295e-10] [-8.65132295e-10 8.65132295e-10 8.65132295e-10] [-8.65132295e-10 -8.65132295e-10 8.65132295e-10] [-8.65132295e-10 8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 -8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 8.65132295e-10 8.65132295e-10] [-8.65132295e-10 -8.65132295e-10 8.65132295e-10] [-8.65132295e-10 8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 8.65132295e-10 -8.65132295e-10] [-8.65132295e-10 -8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 -8.65132295e-10 8.65132295e-10] [ 8.65132295e-10 8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 -8.65132295e-10 8.65132295e-10] [-8.65132295e-10 -8.65132295e-10 8.65132295e-10] [-8.65132295e-10 8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 8.65132295e-10 8.65132295e-10] [ 8.65132295e-10 -8.65132295e-10 -8.65132295e-10] [-8.65132295e-10 -8.65132295e-10 -8.65132295e-10] [-8.65132295e-10 8.65132295e-10 8.65132295e-10] [-8.65132295e-10 8.65132295e-10 8.65132295e-10] [ 8.65132295e-10 -8.65132295e-10 -8.65132295e-10] [ 8.65132295e-10 8.65132295e-10 8.65132295e-10] [-8.65132295e-10 -8.65132295e-10 -8.65132295e-10] [-6.34771344e-10 -6.34771344e-10 4.97994695e-10] [ 6.34771344e-10 6.34771344e-10 4.97994695e-10] [ 6.34771344e-10 -6.34771344e-10 -4.97994695e-10] [-6.34771344e-10 6.34771344e-10 -4.97994695e-10] [ 4.97994695e-10 -6.34771344e-10 -6.34771344e-10] [ 4.97994695e-10 6.34771344e-10 6.34771344e-10] [-4.97994695e-10 6.34771344e-10 -6.34771344e-10] [-4.97994695e-10 -6.34771344e-10 6.34771344e-10] [-6.34771344e-10 4.97994695e-10 -6.34771344e-10] [ 6.34771344e-10 4.97994695e-10 6.34771344e-10] [-6.34771344e-10 -4.97994695e-10 6.34771344e-10] [ 6.34771344e-10 -4.97994695e-10 -6.34771344e-10] [-6.34771344e-10 -6.34771344e-10 -4.97994695e-10] [ 6.34771344e-10 6.34771344e-10 -4.97994695e-10] [-6.34771344e-10 6.34771344e-10 4.97994695e-10] [ 6.34771344e-10 -6.34771344e-10 4.97994695e-10] [-6.34771344e-10 4.97994695e-10 6.34771344e-10] [ 6.34771344e-10 4.97994695e-10 -6.34771344e-10] [ 6.34771344e-10 -4.97994695e-10 6.34771344e-10] [-6.34771344e-10 -4.97994695e-10 -6.34771344e-10] [ 4.97994695e-10 -6.34771344e-10 6.34771344e-10] [ 4.97994695e-10 6.34771344e-10 -6.34771344e-10] [-4.97994695e-10 -6.34771344e-10 -6.34771344e-10] [-4.97994695e-10 6.34771344e-10 6.34771344e-10] [-6.34771344e-10 -6.34771344e-10 -4.97994695e-10] [-6.34771344e-10 6.34771344e-10 4.97994695e-10] [ 6.34771344e-10 -6.34771344e-10 4.97994695e-10] [-4.97994695e-10 -6.34771344e-10 -6.34771344e-10] [ 4.97994695e-10 -6.34771344e-10 6.34771344e-10] [ 4.97994695e-10 6.34771344e-10 -6.34771344e-10] [-6.34771344e-10 -4.97994695e-10 -6.34771344e-10] [ 6.34771344e-10 4.97994695e-10 -6.34771344e-10] [-6.34771344e-10 4.97994695e-10 6.34771344e-10] [ 6.34771344e-10 6.34771344e-10 4.97994695e-10] [ 6.34771344e-10 -6.34771344e-10 -4.97994695e-10] [-6.34771344e-10 6.34771344e-10 -4.97994695e-10] [ 6.34771344e-10 -4.97994695e-10 -6.34771344e-10] [-6.34771344e-10 -4.97994695e-10 6.34771344e-10] [ 6.34771344e-10 4.97994695e-10 6.34771344e-10] [-4.97994695e-10 6.34771344e-10 -6.34771344e-10] [-4.97994695e-10 -6.34771344e-10 6.34771344e-10] [ 4.97994695e-10 6.34771344e-10 6.34771344e-10] [-6.34771344e-10 -6.34771344e-10 4.97994695e-10] [ 6.34771344e-10 6.34771344e-10 4.97994695e-10] [ 6.34771344e-10 -6.34771344e-10 -4.97994695e-10] [ 4.97994695e-10 -6.34771344e-10 -6.34771344e-10] [-4.97994695e-10 6.34771344e-10 -6.34771344e-10] [-4.97994695e-10 -6.34771344e-10 6.34771344e-10] [-6.34771344e-10 4.97994695e-10 -6.34771344e-10] [ 6.34771344e-10 4.97994695e-10 6.34771344e-10] [ 6.34771344e-10 -4.97994695e-10 -6.34771344e-10] [-6.34771344e-10 -6.34771344e-10 -4.97994695e-10] [ 6.34771344e-10 6.34771344e-10 -4.97994695e-10] [-6.34771344e-10 6.34771344e-10 4.97994695e-10] [-6.34771344e-10 4.97994695e-10 6.34771344e-10] [ 6.34771344e-10 -4.97994695e-10 6.34771344e-10] [-6.34771344e-10 -4.97994695e-10 -6.34771344e-10] [ 4.97994695e-10 -6.34771344e-10 6.34771344e-10] [ 4.97994695e-10 6.34771344e-10 -6.34771344e-10] [-4.97994695e-10 6.34771344e-10 6.34771344e-10] [-6.34771344e-10 -6.34771344e-10 -4.97994695e-10] [-6.34771344e-10 6.34771344e-10 4.97994695e-10] [ 4.97994695e-10 -6.34771344e-10 6.34771344e-10] [ 4.97994695e-10 6.34771344e-10 -6.34771344e-10] [-6.34771344e-10 -4.97994695e-10 -6.34771344e-10] [-6.34771344e-10 4.97994695e-10 6.34771344e-10] [ 6.34771344e-10 6.34771344e-10 4.97994695e-10] [ 6.34771344e-10 -6.34771344e-10 -4.97994695e-10] [ 6.34771344e-10 -4.97994695e-10 -6.34771344e-10] [ 6.34771344e-10 4.97994695e-10 6.34771344e-10] [-4.97994695e-10 6.34771344e-10 -6.34771344e-10] [-4.97994695e-10 -6.34771344e-10 6.34771344e-10] [-6.34771344e-10 -6.34771344e-10 4.97994695e-10] [-6.34771344e-10 6.34771344e-10 -4.97994695e-10] [ 4.97994695e-10 -6.34771344e-10 -6.34771344e-10] [ 4.97994695e-10 6.34771344e-10 6.34771344e-10] [-6.34771344e-10 4.97994695e-10 -6.34771344e-10] [-6.34771344e-10 -4.97994695e-10 6.34771344e-10] [ 6.34771344e-10 6.34771344e-10 -4.97994695e-10] [ 6.34771344e-10 -6.34771344e-10 4.97994695e-10] [ 6.34771344e-10 4.97994695e-10 -6.34771344e-10] [ 6.34771344e-10 -4.97994695e-10 6.34771344e-10] [-4.97994695e-10 -6.34771344e-10 -6.34771344e-10] [-4.97994695e-10 6.34771344e-10 6.34771344e-10] [ 6.34771344e-10 -6.34771344e-10 4.97994695e-10] [-4.97994695e-10 -6.34771344e-10 -6.34771344e-10] [ 6.34771344e-10 4.97994695e-10 -6.34771344e-10] [-6.34771344e-10 6.34771344e-10 -4.97994695e-10] [-6.34771344e-10 -4.97994695e-10 6.34771344e-10] [ 4.97994695e-10 6.34771344e-10 6.34771344e-10] [-6.34771344e-10 -6.34771344e-10 4.97994695e-10] [ 4.97994695e-10 -6.34771344e-10 -6.34771344e-10] [-6.34771344e-10 4.97994695e-10 -6.34771344e-10] [ 6.34771344e-10 6.34771344e-10 -4.97994695e-10] [ 6.34771344e-10 -4.97994695e-10 6.34771344e-10] [-4.97994695e-10 6.34771344e-10 6.34771344e-10]] stress = [-5.07092486e-11 -5.07092486e-11 -5.07092486e-11 7.62268479e-27 -2.26251654e-34 2.04885236e-50] energy per atom = -4.34491065087445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0