element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 10:52:29 -183.130685 0.482300 BFGS: 1 10:52:29 -183.157452 0.342447 BFGS: 2 10:52:29 -183.190199 0.364977 BFGS: 3 10:52:29 -183.196783 0.361522 BFGS: 4 10:52:29 -183.217348 0.331586 BFGS: 5 10:52:29 -183.230220 0.302567 BFGS: 6 10:52:29 -183.248668 0.261018 BFGS: 7 10:52:30 -183.266703 0.221025 BFGS: 8 10:52:30 -183.283666 0.182830 BFGS: 9 10:52:30 -183.298220 0.155321 BFGS: 10 10:52:30 -183.308876 0.106915 BFGS: 11 10:52:30 -183.314054 0.076201 BFGS: 12 10:52:30 -183.315856 0.070045 BFGS: 13 10:52:30 -183.318653 0.070494 BFGS: 14 10:52:30 -183.319924 0.067364 BFGS: 15 10:52:30 -183.320964 0.055416 BFGS: 16 10:52:31 -183.321516 0.049359 BFGS: 17 10:52:31 -183.321890 0.044148 BFGS: 18 10:52:31 -183.322188 0.044121 BFGS: 19 10:52:31 -183.322599 0.044061 BFGS: 20 10:52:31 -183.323280 0.041334 BFGS: 21 10:52:31 -183.324478 0.053464 BFGS: 22 10:52:31 -183.326243 0.057561 BFGS: 23 10:52:31 -183.328072 0.044665 BFGS: 24 10:52:31 -183.329251 0.037205 BFGS: 25 10:52:32 -183.329855 0.026779 BFGS: 26 10:52:32 -183.330233 0.024982 BFGS: 27 10:52:32 -183.330465 0.015736 BFGS: 28 10:52:32 -183.330542 0.005592 BFGS: 29 10:52:32 -183.330552 0.001575 BFGS: 30 10:52:32 -183.330552 0.000314 BFGS: 31 10:52:32 -183.330552 0.000083 BFGS: 32 10:52:32 -183.330552 0.000022 BFGS: 33 10:52:32 -183.330552 0.000007 BFGS: 34 10:52:33 -183.330552 0.000002 BFGS: 35 10:52:33 -183.330552 0.000000 BFGS: 36 10:52:33 -183.330552 0.000000 BFGS: 37 10:52:33 -183.330552 0.000000 BFGS: 38 10:52:33 -183.330552 0.000000 BFGS: 39 10:52:33 -183.330552 0.000000 BFGS: 40 10:52:33 -183.330552 0.000000 BFGS: 41 10:52:33 -183.330552 0.000000 Minimization converged after 41 steps. Maximum force component: 7.55532661481475e-09 eV/Angstrom Maximum stress component: 2.7028543669465683e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.13556277e-01] [6.66666663e-01 3.33333337e-01 6.13556277e-01] [6.66666663e-01 3.33333337e-01 3.86443723e-01] [3.33333330e-01 6.66666670e-01 3.86443723e-01] [7.61463353e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.61463359e-01 1.07245549e-36] [2.38536641e-01 2.38536647e-01 3.82128346e-36] [2.38536641e-01 3.33333361e-09 2.11751839e-36] [9.99999997e-01 2.38536647e-01 4.36401617e-36] [7.61463353e-01 7.61463359e-01 0.00000000e+00] [8.67342262e-01 7.34684535e-01 5.00000000e-01] [2.65315465e-01 1.32657738e-01 5.00000000e-01] [8.67342262e-01 1.32657738e-01 5.00000000e-01] [1.32657731e-01 2.65315472e-01 5.00000000e-01] [7.34684528e-01 8.67342269e-01 5.00000000e-01] [1.32657731e-01 8.67342269e-01 5.00000000e-01] [3.80460427e-01 3.33333361e-09 8.13891036e-01] [9.99999997e-01 3.80460434e-01 8.13891036e-01] [6.19539566e-01 6.19539573e-01 8.13891036e-01] [6.19539566e-01 3.33333361e-09 8.13891036e-01] [9.99999997e-01 6.19539573e-01 8.13891036e-01] [3.80460427e-01 3.80460434e-01 8.13891036e-01] [9.99999997e-01 3.80460434e-01 1.86108964e-01] [3.80460427e-01 3.33333361e-09 1.86108964e-01] [6.19539566e-01 6.19539573e-01 1.86108964e-01] [9.99999997e-01 6.19539573e-01 1.86108964e-01] [6.19539566e-01 3.33333361e-09 1.86108964e-01] [3.80460427e-01 3.80460434e-01 1.86108964e-01] [7.90270349e-01 5.80540707e-01 6.87906768e-01] [4.19459293e-01 2.09729651e-01 6.87906768e-01] [7.90270349e-01 2.09729651e-01 6.87906768e-01] [2.09729645e-01 4.19459299e-01 6.87906768e-01] [5.80540701e-01 7.90270355e-01 6.87906768e-01] [2.09729645e-01 7.90270355e-01 6.87906768e-01] [5.80540701e-01 7.90270355e-01 3.12093232e-01] [2.09729645e-01 4.19459299e-01 3.12093232e-01] [2.09729645e-01 7.90270355e-01 3.12093232e-01] [4.19459293e-01 2.09729651e-01 3.12093232e-01] [7.90270349e-01 5.80540707e-01 3.12093232e-01] [7.90270349e-01 2.09729651e-01 3.12093232e-01]] cellpar = Cell([[10.177248028813024, 2.5915702862937473e-18, 3.26577540817043e-37], [-5.088624014406512, 8.813755333567183, 1.994701242958335e-37], [-2.2377536181682807e-37, -4.5511031682833144e-36, 10.226059450268743]]) forces = [[-3.21450934e-31 4.97923809e-32 -5.84974594e-09] [ 1.32651504e-46 1.44850563e-31 -5.84974594e-09] [-4.18147557e-32 -2.60343745e-45 5.84974594e-09] [-8.36295114e-32 -2.60344810e-45 5.84974594e-09] [-9.06796491e-10 -2.31489255e-28 -2.90981774e-47] [ 4.53398246e-10 -7.85308798e-10 -1.77728604e-47] [ 4.53398246e-10 7.85308798e-10 4.68710378e-47] [ 9.06796491e-10 2.30620152e-28 2.90981774e-47] [-4.53398246e-10 7.85308798e-10 1.77728604e-47] [-4.53398246e-10 -7.85308798e-10 -4.68710378e-47] [-7.32697819e-25 -7.55532661e-09 -3.10964150e-46] [ 6.54310478e-09 3.77766331e-09 3.65443654e-46] [-6.54310478e-09 3.77766331e-09 -5.44795045e-47] [ 1.25884921e-24 7.55532661e-09 3.10964150e-46] [-6.54310478e-09 -3.77766331e-09 -3.65443654e-46] [ 6.54310478e-09 -3.77766331e-09 5.44795045e-47] [ 1.14030006e-10 2.86024508e-29 6.93873638e-10] [-5.70150032e-11 9.87528824e-11 6.93873638e-10] [-5.70150032e-11 -9.87528824e-11 6.93873638e-10] [-1.14030006e-10 -2.70090946e-29 6.93873638e-10] [ 5.70150032e-11 -9.87528824e-11 6.93873638e-10] [ 5.70150032e-11 9.87528824e-11 6.93873638e-10] [-5.70150032e-11 9.87528824e-11 -6.93873638e-10] [ 1.14030006e-10 2.93267036e-29 -6.93873638e-10] [-5.70150032e-11 -9.87528824e-11 -6.93873638e-10] [ 5.70150032e-11 -9.87528824e-11 -6.93873638e-10] [-1.14030006e-10 -2.93267036e-29 -6.93873638e-10] [ 5.70150032e-11 9.87528824e-11 -6.93873638e-10] [-2.54126555e-25 3.04550426e-09 -1.84927608e-09] [-2.63748406e-09 -1.52275213e-09 -1.84927608e-09] [ 2.63748406e-09 -1.52275213e-09 -1.84927608e-09] [-2.15744294e-25 -3.04550426e-09 -1.84927608e-09] [ 2.63748406e-09 1.52275213e-09 -1.84927608e-09] [-2.63748406e-09 1.52275213e-09 -1.84927608e-09] [ 2.63748406e-09 1.52275213e-09 1.84927608e-09] [-8.94914089e-27 -3.04550426e-09 1.84927608e-09] [-2.63748406e-09 1.52275213e-09 1.84927608e-09] [-2.63748406e-09 -1.52275213e-09 1.84927608e-09] [ 3.66258905e-25 3.04550426e-09 1.84927608e-09] [ 2.63748406e-09 -1.52275213e-09 1.84927608e-09]] stress = [-2.48171421e-11 -2.48171421e-11 2.70285437e-11 1.82343335e-34 -3.15827920e-34 -9.41785180e-27] energy per atom = -4.583263810093799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0