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 16:05:33 -91.902274 1.2676 BFGS: 1 16:05:34 -92.052390 1.2292 BFGS: 2 16:05:34 -92.383489 1.1207 BFGS: 3 16:05:34 -92.624716 1.0112 BFGS: 4 16:05:34 -92.804632 0.9034 BFGS: 5 16:05:34 -92.948091 0.7987 BFGS: 6 16:05:34 -93.071058 0.6980 BFGS: 7 16:05:34 -93.180680 0.6014 BFGS: 8 16:05:34 -93.278112 0.5087 BFGS: 9 16:05:34 -93.361183 0.4203 BFGS: 10 16:05:34 -93.426239 0.3371 BFGS: 11 16:05:34 -93.469502 0.2618 BFGS: 12 16:05:34 -93.487837 0.2213 BFGS: 13 16:05:34 -93.496064 0.2298 BFGS: 14 16:05:34 -93.510929 0.2735 BFGS: 15 16:05:34 -93.521558 0.3052 BFGS: 16 16:05:34 -93.542316 0.3385 BFGS: 17 16:05:34 -93.562589 0.3371 BFGS: 18 16:05:34 -93.580242 0.3144 BFGS: 19 16:05:34 -93.595342 0.2789 BFGS: 20 16:05:34 -93.607194 0.2342 BFGS: 21 16:05:34 -93.615300 0.1820 BFGS: 22 16:05:34 -93.619667 0.1225 BFGS: 23 16:05:34 -93.621281 0.1261 BFGS: 24 16:05:34 -93.624467 0.1174 BFGS: 25 16:05:34 -93.626185 0.1022 BFGS: 26 16:05:34 -93.628389 0.0849 BFGS: 27 16:05:34 -93.631620 0.1007 BFGS: 28 16:05:34 -93.638319 0.1199 BFGS: 29 16:05:34 -93.644485 0.1249 BFGS: 30 16:05:34 -93.650738 0.1225 BFGS: 31 16:05:34 -93.656956 0.1151 BFGS: 32 16:05:34 -93.662916 0.1043 BFGS: 33 16:05:34 -93.668392 0.0907 BFGS: 34 16:05:34 -93.673179 0.0751 BFGS: 35 16:05:34 -93.677101 0.0596 BFGS: 36 16:05:34 -93.680231 0.0602 BFGS: 37 16:05:34 -93.701913 0.5002 BFGS: 38 16:05:34 -93.803947 1.5948 BFGS: 39 16:05:34 -94.085995 3.2683 BFGS: 40 16:05:34 -94.531853 4.4832 BFGS: 41 16:05:34 -94.852520 4.5139 BFGS: 42 16:05:34 -95.147349 3.8908 BFGS: 43 16:05:34 -95.455187 2.8843 BFGS: 44 16:05:34 -95.715500 1.8697 BFGS: 45 16:05:34 -95.889735 1.1434 BFGS: 46 16:05:34 -95.962623 0.8558 BFGS: 47 16:05:34 -96.014291 0.6881 BFGS: 48 16:05:35 -96.058888 0.6129 BFGS: 49 16:05:35 -96.100223 0.5657 BFGS: 50 16:05:35 -96.139973 0.5414 BFGS: 51 16:05:35 -96.179718 0.5592 BFGS: 52 16:05:35 -96.220485 0.5735 BFGS: 53 16:05:35 -96.261756 0.5824 BFGS: 54 16:05:35 -96.302751 0.5858 BFGS: 55 16:05:35 -96.342748 0.5837 BFGS: 56 16:05:35 -96.381177 0.5760 BFGS: 57 16:05:35 -96.417627 0.5628 BFGS: 58 16:05:35 -96.451802 0.5440 BFGS: 59 16:05:35 -96.483487 0.5195 BFGS: 60 16:05:35 -96.512503 0.4892 BFGS: 61 16:05:35 -96.538687 0.4528 BFGS: 62 16:05:35 -96.561860 0.4099 BFGS: 63 16:05:35 -96.581820 0.3597 BFGS: 64 16:05:35 -96.598319 0.3013 BFGS: 65 16:05:35 -96.611043 0.2328 BFGS: 66 16:05:35 -96.619571 0.1503 BFGS: 67 16:05:35 -96.623194 0.0615 BFGS: 68 16:05:35 -96.624375 0.0407 BFGS: 69 16:05:35 -96.627159 0.0098 BFGS: 70 16:05:35 -96.627332 0.0030 BFGS: 71 16:05:35 -96.627348 0.0018 BFGS: 72 16:05:35 -96.627350 0.0012 BFGS: 73 16:05:35 -96.627352 0.0004 BFGS: 74 16:05:35 -96.627352 0.0002 BFGS: 75 16:05:35 -96.627352 0.0001 BFGS: 76 16:05:35 -96.627352 0.0000 BFGS: 77 16:05:35 -96.627352 0.0000 BFGS: 78 16:05:35 -96.627352 0.0000 BFGS: 79 16:05:35 -96.627352 0.0000 BFGS: 80 16:05:35 -96.627352 0.0000 BFGS: 81 16:05:35 -96.627352 0.0000 BFGS: 82 16:05:35 -96.627352 0.0000 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