element(s): ['Ge'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.987862', '0.59467082', '0.28459834', '0.97083447', '0.27554619', '0.46752457'] model name: Tersoff_LAMMPS_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0. 0. 0.28459834] [0.73286606 0.77044384 0.23796841]] spacegroup = 148 cell = [[9.9879, 0, 0], [-4.99395, 8.6497751304586, 0], [0, 0, 5.9395]] ========================================= Step Time Energy fmax BFGS: 0 10:36:24 -91.902274 1.267621 BFGS: 1 10:36:24 -92.052390 1.229153 BFGS: 2 10:36:24 -92.383489 1.120734 BFGS: 3 10:36:24 -92.624716 1.011241 BFGS: 4 10:36:24 -92.804632 0.903358 BFGS: 5 10:36:24 -92.948091 0.798738 BFGS: 6 10:36:24 -93.071058 0.698039 BFGS: 7 10:36:25 -93.180680 0.601357 BFGS: 8 10:36:25 -93.278112 0.508698 BFGS: 9 10:36:25 -93.361183 0.420317 BFGS: 10 10:36:25 -93.426239 0.337116 BFGS: 11 10:36:25 -93.469502 0.261780 BFGS: 12 10:36:25 -93.487837 0.221332 BFGS: 13 10:36:26 -93.496064 0.229795 BFGS: 14 10:36:26 -93.510929 0.273470 BFGS: 15 10:36:26 -93.521558 0.305192 BFGS: 16 10:36:26 -93.542316 0.338456 BFGS: 17 10:36:26 -93.562589 0.337066 BFGS: 18 10:36:26 -93.580242 0.314435 BFGS: 19 10:36:26 -93.595342 0.278898 BFGS: 20 10:36:26 -93.607194 0.234173 BFGS: 21 10:36:27 -93.615300 0.181996 BFGS: 22 10:36:27 -93.619667 0.122464 BFGS: 23 10:36:27 -93.621281 0.126063 BFGS: 24 10:36:27 -93.624467 0.117415 BFGS: 25 10:36:27 -93.626185 0.102214 BFGS: 26 10:36:27 -93.628389 0.084898 BFGS: 27 10:36:27 -93.631620 0.100672 BFGS: 28 10:36:28 -93.638319 0.119930 BFGS: 29 10:36:28 -93.644485 0.124939 BFGS: 30 10:36:28 -93.650738 0.122456 BFGS: 31 10:36:28 -93.656956 0.115122 BFGS: 32 10:36:28 -93.662916 0.104276 BFGS: 33 10:36:28 -93.668392 0.090743 BFGS: 34 10:36:28 -93.673179 0.075072 BFGS: 35 10:36:29 -93.677101 0.059598 BFGS: 36 10:36:29 -93.680231 0.060211 BFGS: 37 10:36:29 -93.701913 0.500180 BFGS: 38 10:36:29 -93.803947 1.594751 BFGS: 39 10:36:29 -94.085995 3.268329 BFGS: 40 10:36:29 -94.531853 4.483213 BFGS: 41 10:36:29 -94.852520 4.513856 BFGS: 42 10:36:30 -95.147349 3.890820 BFGS: 43 10:36:30 -95.455187 2.884252 BFGS: 44 10:36:30 -95.715500 1.869650 BFGS: 45 10:36:30 -95.889735 1.143404 BFGS: 46 10:36:30 -95.962623 0.855777 BFGS: 47 10:36:30 -96.014291 0.688144 BFGS: 48 10:36:30 -96.058888 0.612882 BFGS: 49 10:36:31 -96.100223 0.565700 BFGS: 50 10:36:31 -96.139973 0.541366 BFGS: 51 10:36:31 -96.179718 0.559211 BFGS: 52 10:36:31 -96.220485 0.573468 BFGS: 53 10:36:31 -96.261756 0.582382 BFGS: 54 10:36:31 -96.302751 0.585820 BFGS: 55 10:36:31 -96.342748 0.583713 BFGS: 56 10:36:32 -96.381177 0.576048 BFGS: 57 10:36:32 -96.417627 0.562825 BFGS: 58 10:36:32 -96.451802 0.544019 BFGS: 59 10:36:32 -96.483487 0.519547 BFGS: 60 10:36:32 -96.512503 0.489243 BFGS: 61 10:36:32 -96.538687 0.452828 BFGS: 62 10:36:32 -96.561860 0.409869 BFGS: 63 10:36:33 -96.581820 0.359703 BFGS: 64 10:36:33 -96.598319 0.301281 BFGS: 65 10:36:33 -96.611043 0.232772 BFGS: 66 10:36:33 -96.619571 0.150254 BFGS: 67 10:36:33 -96.623194 0.061548 BFGS: 68 10:36:33 -96.624375 0.040658 BFGS: 69 10:36:33 -96.627159 0.009845 BFGS: 70 10:36:34 -96.627332 0.002971 BFGS: 71 10:36:34 -96.627348 0.001778 BFGS: 72 10:36:34 -96.627350 0.001189 BFGS: 73 10:36:34 -96.627352 0.000446 BFGS: 74 10:36:34 -96.627352 0.000194 BFGS: 75 10:36:34 -96.627352 0.000085 BFGS: 76 10:36:35 -96.627352 0.000039 BFGS: 77 10:36:35 -96.627352 0.000011 BFGS: 78 10:36:35 -96.627352 0.000005 BFGS: 79 10:36:35 -96.627352 0.000001 BFGS: 80 10:36:35 -96.627352 0.000000 BFGS: 81 10:36:35 -96.627352 0.000000 BFGS: 82 10:36:36 -96.627352 0.000000 Minimization converged after 82 steps. Maximum force component: 2.3209048571892774e-09 eV/Angstrom Maximum stress component: 3.9976720977800684e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.04854476e-32 0.00000000e+00 2.40986994e-01] [6.66666667e-01 3.33333333e-01 5.74320327e-01] [3.33333333e-01 6.66666667e-01 9.07653660e-01] [1.00000000e+00 1.00000000e+00 7.59013006e-01] [6.66666667e-01 3.33333333e-01 9.23463398e-02] [3.33333333e-01 6.66666667e-01 4.25679673e-01] [7.34505263e-01 7.73148163e-01 2.55500987e-01] [2.26851837e-01 9.61357100e-01 2.55500987e-01] [3.86429003e-02 2.65494737e-01 2.55500987e-01] [4.01171929e-01 1.06481496e-01 5.88834320e-01] [8.93518504e-01 2.94690433e-01 5.88834320e-01] [7.05309567e-01 5.98828071e-01 5.88834320e-01] [6.78385959e-02 4.39814830e-01 9.22167653e-01] [5.60185170e-01 6.28023766e-01 9.22167653e-01] [3.71976234e-01 9.32161404e-01 9.22167653e-01] [2.65494737e-01 2.26851837e-01 7.44499013e-01] [7.73148163e-01 3.86429003e-02 7.44499013e-01] [9.61357100e-01 7.34505263e-01 7.44499013e-01] [9.32161404e-01 5.60185170e-01 7.78323467e-02] [4.39814830e-01 3.71976234e-01 7.78323467e-02] [6.28023766e-01 6.78385959e-02 7.78323467e-02] [5.98828071e-01 8.93518504e-01 4.11165680e-01] [1.06481496e-01 7.05309567e-01 4.11165680e-01] [2.94690433e-01 4.01171929e-01 4.11165680e-01]] cellpar = Cell([[9.991999697858914, -7.602352328030484e-14, -7.532929066068809e-17], [-4.995999848929391, 8.653325572952296, -1.549823034604806e-16], [-4.567649797005663e-17, 2.2559898809837283e-15, 5.344558126858163]]) forces = [[ 1.98347598e-26 -9.79676334e-25 -2.32090486e-09] [ 1.98351704e-26 -9.79676287e-25 -2.32090486e-09] [ 1.98352798e-26 -9.79676476e-25 -2.32090486e-09] [-1.98345135e-26 9.79676666e-25 2.32090486e-09] [-1.98345545e-26 9.79676737e-25 2.32090486e-09] [-1.98346230e-26 9.79676476e-25 2.32090486e-09] [ 1.36926257e-09 9.64269795e-10 -4.60975195e-10] [-1.51971342e-09 7.03681275e-10 -4.60975195e-10] [ 1.50450852e-10 -1.66795107e-09 -4.60975195e-10] [ 1.36926257e-09 9.64269795e-10 -4.60975195e-10] [-1.51971342e-09 7.03681275e-10 -4.60975195e-10] [ 1.50450852e-10 -1.66795107e-09 -4.60975195e-10] [ 1.36926257e-09 9.64269795e-10 -4.60975195e-10] [-1.51971342e-09 7.03681275e-10 -4.60975195e-10] [ 1.50450852e-10 -1.66795107e-09 -4.60975195e-10] [-1.36926257e-09 -9.64269795e-10 4.60975195e-10] [ 1.51971342e-09 -7.03681275e-10 4.60975195e-10] [-1.50450852e-10 1.66795107e-09 4.60975195e-10] [-1.36926257e-09 -9.64269795e-10 4.60975195e-10] [ 1.51971342e-09 -7.03681275e-10 4.60975195e-10] [-1.50450852e-10 1.66795107e-09 4.60975195e-10] [-1.36926257e-09 -9.64269795e-10 4.60975195e-10] [ 1.51971342e-09 -7.03681275e-10 4.60975195e-10] [-1.50450852e-10 1.66795107e-09 4.60975195e-10]] stress = [-3.99767210e-11 -3.99767210e-11 3.92244737e-12 1.76479511e-26 -7.44218058e-29 -5.86199270e-27] energy per atom = -4.02613965943479 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0