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_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== 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 16:06:54 -183.130685 0.482300 BFGS: 1 16:06:54 -183.157452 0.342447 BFGS: 2 16:06:54 -183.190200 0.364977 BFGS: 3 16:06:55 -183.196784 0.361522 BFGS: 4 16:06:55 -183.217349 0.331586 BFGS: 5 16:06:55 -183.230221 0.302567 BFGS: 6 16:06:55 -183.248668 0.261018 BFGS: 7 16:06:55 -183.266704 0.221025 BFGS: 8 16:06:55 -183.283667 0.182830 BFGS: 9 16:06:55 -183.298221 0.155321 BFGS: 10 16:06:55 -183.308877 0.106915 BFGS: 11 16:06:55 -183.314055 0.076201 BFGS: 12 16:06:55 -183.315856 0.070045 BFGS: 13 16:06:55 -183.318654 0.070494 BFGS: 14 16:06:55 -183.319925 0.067364 BFGS: 15 16:06:55 -183.320965 0.055416 BFGS: 16 16:06:55 -183.321516 0.049359 BFGS: 17 16:06:55 -183.321890 0.044148 BFGS: 18 16:06:55 -183.322188 0.044121 BFGS: 19 16:06:55 -183.322600 0.044061 BFGS: 20 16:06:55 -183.323281 0.041334 BFGS: 21 16:06:56 -183.324478 0.053464 BFGS: 22 16:06:56 -183.326244 0.057561 BFGS: 23 16:06:56 -183.328073 0.044665 BFGS: 24 16:06:56 -183.329251 0.037205 BFGS: 25 16:06:56 -183.329855 0.026779 BFGS: 26 16:06:56 -183.330233 0.024982 BFGS: 27 16:06:56 -183.330465 0.015736 BFGS: 28 16:06:56 -183.330542 0.005592 BFGS: 29 16:06:56 -183.330553 0.001575 BFGS: 30 16:06:56 -183.330553 0.000314 BFGS: 31 16:06:56 -183.330553 0.000083 BFGS: 32 16:06:56 -183.330553 0.000022 BFGS: 33 16:06:56 -183.330553 0.000007 BFGS: 34 16:06:56 -183.330553 0.000002 BFGS: 35 16:06:56 -183.330553 0.000000 BFGS: 36 16:06:56 -183.330553 0.000000 BFGS: 37 16:06:57 -183.330553 0.000000 BFGS: 38 16:06:57 -183.330553 0.000000 BFGS: 39 16:06:57 -183.330553 0.000000 BFGS: 40 16:06:57 -183.330553 0.000000 BFGS: 41 16:06:57 -183.330553 0.000000 Minimization converged after 41 steps. Maximum force component: 7.555152069257061e-09 eV/Angstrom Maximum stress component: 2.7028482792667644e-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 2.06613935e-36] [9.99999997e-01 7.61463359e-01 0.00000000e+00] [2.38536641e-01 2.38536647e-01 3.28641675e-36] [2.38536641e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.38536647e-01 0.00000000e+00] [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([[10.177248026870316, -3.7979458184468384e-18, 3.0767820045678906e-38], [-5.088624013435158, 8.813755331884744, -3.229880770677679e-37], [1.5220036347047617e-36, -1.8557474306157843e-36, 10.226059448460989]]) forces = [[-1.08718365e-30 8.69103376e-31 -5.84958847e-09] [ 1.00355414e-30 1.06116428e-45 -5.84958847e-09] [ 5.01777068e-31 -8.69103376e-31 5.84958847e-09] [ 5.01777068e-31 -2.89701125e-31 5.84958847e-09] [-9.06762039e-10 3.38385493e-28 4.20153048e-32] [ 4.53381020e-10 -7.85278961e-10 2.87772615e-47] [ 4.53381020e-10 7.85278961e-10 4.20153048e-32] [ 9.06762039e-10 -3.38385493e-28 2.74131977e-48] [-4.53381020e-10 7.85278961e-10 -2.87772615e-47] [-4.53381020e-10 -7.85278961e-10 -4.20153048e-32] [-7.53096180e-25 -7.55515207e-09 2.63678327e-46] [ 6.54295362e-09 3.77757603e-09 -1.12058529e-46] [-6.54295362e-09 3.77757603e-09 -1.51619798e-46] [ 7.53096180e-25 7.55515207e-09 -2.63678327e-46] [-6.54295362e-09 -3.77757603e-09 1.12058529e-46] [ 6.54295362e-09 -3.77757603e-09 1.51619798e-46] [ 1.14042093e-10 -4.16891293e-29 6.93899549e-10] [-5.70210464e-11 9.87633494e-11 6.93899549e-10] [-5.70210464e-11 -9.87633494e-11 6.93899549e-10] [-1.14042093e-10 4.22685315e-29 6.93899549e-10] [ 5.70210464e-11 -9.87633494e-11 6.93899549e-10] [ 5.70210464e-11 9.87633494e-11 6.93899549e-10] [-5.70210464e-11 9.87633494e-11 -6.93899549e-10] [ 1.14042093e-10 -4.22685315e-29 -6.93899549e-10] [-5.70210464e-11 -9.87633494e-11 -6.93899549e-10] [ 5.70210464e-11 -9.87633494e-11 -6.93899549e-10] [-1.14042093e-10 4.28479338e-29 -6.93899549e-10] [ 5.70210464e-11 9.87633494e-11 -6.93899549e-10] [ 3.14920786e-26 3.04543606e-09 -1.84927416e-09] [-2.63742499e-09 -1.52271803e-09 -1.84927416e-09] [ 2.63742499e-09 -1.52271803e-09 -1.84927416e-09] [-3.14920786e-26 -3.04543606e-09 -1.84927416e-09] [ 2.63742499e-09 1.52271803e-09 -1.84927416e-09] [-2.63742499e-09 1.52271803e-09 -1.84927416e-09] [ 2.63742499e-09 1.52271803e-09 1.84927416e-09] [-2.94567774e-25 -3.04543606e-09 1.84927416e-09] [-2.63742499e-09 1.52271803e-09 1.84927416e-09] [-2.63742499e-09 -1.52271803e-09 1.84927416e-09] [ 3.14920786e-26 3.04543606e-09 1.84927416e-09] [ 2.63742499e-09 -1.52271803e-09 1.84927416e-09]] stress = [-2.48156282e-11 -2.48156282e-11 2.70284828e-11 6.83787505e-35 3.94784900e-35 4.15276220e-27] energy per atom = -4.583263827390207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0