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 16:14:08 -91.902274 1.267621 BFGS: 1 16:14:09 -92.052390 1.229153 BFGS: 2 16:14:09 -92.383489 1.120734 BFGS: 3 16:14:09 -92.624716 1.011241 BFGS: 4 16:14:10 -92.804632 0.903358 BFGS: 5 16:14:10 -92.948091 0.798738 BFGS: 6 16:14:10 -93.071058 0.698039 BFGS: 7 16:14:10 -93.180680 0.601357 BFGS: 8 16:14:11 -93.278112 0.508698 BFGS: 9 16:14:11 -93.361183 0.420317 BFGS: 10 16:14:11 -93.426239 0.337116 BFGS: 11 16:14:11 -93.469502 0.261780 BFGS: 12 16:14:11 -93.487837 0.221332 BFGS: 13 16:14:11 -93.496064 0.229795 BFGS: 14 16:14:11 -93.510929 0.273470 BFGS: 15 16:14:11 -93.521558 0.305192 BFGS: 16 16:14:11 -93.542316 0.338456 BFGS: 17 16:14:11 -93.562589 0.337066 BFGS: 18 16:14:11 -93.580242 0.314435 BFGS: 19 16:14:11 -93.595342 0.278898 BFGS: 20 16:14:11 -93.607194 0.234173 BFGS: 21 16:14:11 -93.615300 0.181996 BFGS: 22 16:14:11 -93.619667 0.122464 BFGS: 23 16:14:11 -93.621281 0.126063 BFGS: 24 16:14:11 -93.624467 0.117415 BFGS: 25 16:14:11 -93.626185 0.102214 BFGS: 26 16:14:11 -93.628389 0.084898 BFGS: 27 16:14:12 -93.631620 0.100672 BFGS: 28 16:14:12 -93.638319 0.119930 BFGS: 29 16:14:12 -93.644485 0.124939 BFGS: 30 16:14:12 -93.650738 0.122456 BFGS: 31 16:14:12 -93.656956 0.115122 BFGS: 32 16:14:12 -93.662916 0.104276 BFGS: 33 16:14:12 -93.668392 0.090743 BFGS: 34 16:14:12 -93.673179 0.075072 BFGS: 35 16:14:12 -93.677101 0.059598 BFGS: 36 16:14:12 -93.680231 0.060211 BFGS: 37 16:14:13 -93.701913 0.500180 BFGS: 38 16:14:13 -93.803947 1.594751 BFGS: 39 16:14:13 -94.085995 3.268329 BFGS: 40 16:14:13 -94.531853 4.483213 BFGS: 41 16:14:13 -94.852520 4.513856 BFGS: 42 16:14:13 -95.147349 3.890820 BFGS: 43 16:14:13 -95.455187 2.884252 BFGS: 44 16:14:13 -95.715500 1.869650 BFGS: 45 16:14:13 -95.889735 1.143404 BFGS: 46 16:14:14 -95.962623 0.855777 BFGS: 47 16:14:14 -96.014291 0.688144 BFGS: 48 16:14:14 -96.058888 0.612882 BFGS: 49 16:14:14 -96.100223 0.565700 BFGS: 50 16:14:14 -96.139973 0.541366 BFGS: 51 16:14:14 -96.179718 0.559211 BFGS: 52 16:14:14 -96.220485 0.573468 BFGS: 53 16:14:14 -96.261756 0.582382 BFGS: 54 16:14:14 -96.302751 0.585820 BFGS: 55 16:14:14 -96.342748 0.583713 BFGS: 56 16:14:14 -96.381177 0.576048 BFGS: 57 16:14:14 -96.417627 0.562825 BFGS: 58 16:14:14 -96.451802 0.544019 BFGS: 59 16:14:14 -96.483487 0.519547 BFGS: 60 16:14:14 -96.512503 0.489243 BFGS: 61 16:14:14 -96.538687 0.452828 BFGS: 62 16:14:14 -96.561860 0.409869 BFGS: 63 16:14:14 -96.581820 0.359703 BFGS: 64 16:14:15 -96.598319 0.301281 BFGS: 65 16:14:15 -96.611043 0.232772 BFGS: 66 16:14:15 -96.619571 0.150254 BFGS: 67 16:14:15 -96.623194 0.061548 BFGS: 68 16:14:15 -96.624375 0.040658 BFGS: 69 16:14:15 -96.627159 0.009845 BFGS: 70 16:14:15 -96.627332 0.002971 BFGS: 71 16:14:15 -96.627348 0.001778 BFGS: 72 16:14:15 -96.627350 0.001189 BFGS: 73 16:14:15 -96.627352 0.000446 BFGS: 74 16:14:16 -96.627352 0.000194 BFGS: 75 16:14:16 -96.627352 0.000085 BFGS: 76 16:14:16 -96.627352 0.000039 BFGS: 77 16:14:16 -96.627352 0.000011 BFGS: 78 16:14:16 -96.627352 0.000005 BFGS: 79 16:14:16 -96.627352 0.000001 BFGS: 80 16:14:16 -96.627352 0.000000 BFGS: 81 16:14:16 -96.627352 0.000000 BFGS: 82 16:14:16 -96.627352 0.000000 Minimization converged after 82 steps. Maximum force component: 2.3208966137833183e-09 eV/Angstrom Maximum stress component: 3.99764094939823e-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 = [[0. 0. 0.24098699] [0.66666667 0.33333333 0.57432033] [0.33333333 0.66666667 0.90765366] [1. 1. 0.75901301] [0.66666667 0.33333333 0.09234634] [0.33333333 0.66666667 0.42567967] [0.73450526 0.77314816 0.25550099] [0.22685184 0.9613571 0.25550099] [0.0386429 0.26549474 0.25550099] [0.40117193 0.1064815 0.58883432] [0.8935185 0.29469043 0.58883432] [0.70530957 0.59882807 0.58883432] [0.0678386 0.43981483 0.92216765] [0.56018517 0.62802377 0.92216765] [0.37197623 0.9321614 0.92216765] [0.26549474 0.22685184 0.74449901] [0.77314816 0.0386429 0.74449901] [0.9613571 0.73450526 0.74449901] [0.9321614 0.56018517 0.07783235] [0.43981483 0.37197623 0.07783235] [0.62802377 0.0678386 0.07783235] [0.59882807 0.8935185 0.41116568] [0.1064815 0.70530957 0.41116568] [0.29469043 0.40117193 0.41116568]] cellpar = Cell([[9.991999697858915, 3.1350411217227707e-13, -7.53292906607462e-17], [-4.995999848929729, 8.653325572952104, -1.5498230345964558e-16], [-4.567649796987169e-17, 2.2559898809839113e-15, 5.3445581268581615]]) forces = [[ 1.98356473e-26 -9.79673755e-25 -2.32089661e-09] [ 1.98356473e-26 -9.79673755e-25 -2.32089661e-09] [ 1.98347715e-26 -9.79673755e-25 -2.32089661e-09] [-1.98334030e-26 9.79672143e-25 2.32089661e-09] [-1.98355378e-26 9.79673565e-25 2.32089661e-09] [-1.98361262e-26 9.79674016e-25 2.32089661e-09] [ 1.36926000e-09 9.64273171e-10 -4.60974411e-10] [-1.51971506e-09 7.03677358e-10 -4.60974411e-10] [ 1.50455063e-10 -1.66795053e-09 -4.60974411e-10] [ 1.36926000e-09 9.64273171e-10 -4.60974411e-10] [-1.51971506e-09 7.03677358e-10 -4.60974411e-10] [ 1.50455063e-10 -1.66795053e-09 -4.60974411e-10] [ 1.36926000e-09 9.64273171e-10 -4.60974411e-10] [-1.51971506e-09 7.03677358e-10 -4.60974411e-10] [ 1.50455063e-10 -1.66795053e-09 -4.60974411e-10] [-1.36926000e-09 -9.64273171e-10 4.60974411e-10] [ 1.51971506e-09 -7.03677358e-10 4.60974411e-10] [-1.50455063e-10 1.66795053e-09 4.60974411e-10] [-1.36926000e-09 -9.64273171e-10 4.60974411e-10] [ 1.51971506e-09 -7.03677358e-10 4.60974411e-10] [-1.50455063e-10 1.66795053e-09 4.60974411e-10] [-1.36926000e-09 -9.64273171e-10 4.60974411e-10] [ 1.51971506e-09 -7.03677358e-10 4.60974411e-10] [-1.50455063e-10 1.66795053e-09 4.60974411e-10]] stress = [-3.99764095e-11 -3.99764095e-11 3.92222634e-12 1.76477836e-26 -7.44342024e-29 3.89943097e-27] energy per atom = -4.026139659434791 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0