element(s): ['Re', 'W'] AFLOW prototype label: A2B_hP12_194_ah_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1517', '1.6262787', '0.56489101', '0.17221413'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Re', 'Re', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.17221413 0.34442826 0.25 ] [0.33333333 0.66666667 0.56489101]] spacegroup = 194 cell = [[5.1517, 0, 0], [-2.57585, 4.4615030726763, 0], [0, 0, 8.3781]] ========================================= Step Time Energy fmax BFGS: 0 17:29:48 -325.699185 156.745311 BFGS: 1 17:29:48 -351.338811 133.925389 BFGS: 2 17:29:48 -370.291408 121.385620 BFGS: 3 17:29:48 -386.502968 109.937243 BFGS: 4 17:29:48 -401.921626 98.287383 BFGS: 5 17:29:49 -415.531020 87.902456 BFGS: 6 17:29:49 -427.432966 78.260546 BFGS: 7 17:29:49 -438.124381 69.221865 BFGS: 8 17:29:49 -447.522446 60.826595 BFGS: 9 17:29:49 -455.721561 53.054637 BFGS: 10 17:29:49 -462.845928 45.907017 BFGS: 11 17:29:49 -468.913449 39.241964 BFGS: 12 17:29:50 -474.077462 33.010361 BFGS: 13 17:29:50 -478.380943 27.224588 BFGS: 14 17:29:50 -481.881322 21.859981 BFGS: 15 17:29:50 -484.637781 16.890091 BFGS: 16 17:29:50 -486.706900 12.289577 BFGS: 17 17:29:50 -488.142088 8.034798 BFGS: 18 17:29:50 -488.996189 4.139296 BFGS: 19 17:29:50 -489.317296 0.557493 BFGS: 20 17:29:50 -489.323165 0.030063 BFGS: 21 17:29:50 -489.323183 0.015620 BFGS: 22 17:29:50 -489.323188 0.008177 BFGS: 23 17:29:50 -489.323188 0.002112 BFGS: 24 17:29:50 -489.323188 0.001269 BFGS: 25 17:29:50 -489.323188 0.000704 BFGS: 26 17:29:50 -489.323188 0.000146 BFGS: 27 17:29:50 -489.323188 0.000018 BFGS: 28 17:29:50 -489.323188 0.000004 BFGS: 29 17:29:50 -489.323188 0.000002 BFGS: 30 17:29:50 -489.323188 0.000001 BFGS: 31 17:29:50 -489.323188 0.000001 BFGS: 32 17:29:51 -489.323188 0.000000 BFGS: 33 17:29:51 -489.323188 0.000000 BFGS: 34 17:29:51 -489.323188 0.000000 BFGS: 35 17:29:51 -489.323188 0.000000 BFGS: 36 17:29:51 -489.323188 0.000000 BFGS: 37 17:29:51 -489.323188 0.000000 BFGS: 38 17:29:51 -489.323188 0.000000 BFGS: 39 17:29:51 -489.323188 0.000000 BFGS: 40 17:29:51 -489.323188 0.000000 Minimization converged after 40 steps. Maximum force component: 8.744368558874486e-09 eV/Angstrom Maximum stress component: 1.4159202556032444e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'W', 'W', 'W', 'W'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.70793784e-51 1.55360058e-50 5.00000000e-01] [1.69532544e-01 3.39065088e-01 2.50000000e-01] [6.60934912e-01 8.30467456e-01 2.50000000e-01] [1.69532544e-01 8.30467456e-01 2.50000000e-01] [8.30467456e-01 6.60934912e-01 7.50000000e-01] [3.39065088e-01 1.69532544e-01 7.50000000e-01] [8.30467456e-01 1.69532544e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 5.63351340e-01] [6.66666667e-01 3.33333333e-01 6.33513404e-02] [6.66666667e-01 3.33333333e-01 4.36648660e-01] [3.33333333e-01 6.66666667e-01 9.36648660e-01]] cellpar = Cell([[5.562227563183168, 3.5045116430416774e-17, 2.8597088301434222e-36], [-2.781113781591584, 4.817030371346638, 1.7138296569710238e-35], [-3.698268657889259e-36, 1.8817170245169121e-34, 8.982331713609902]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.65522359e-25 -6.33990053e-09 2.65717887e-30] [ 5.49051492e-09 3.16995026e-09 -2.65717887e-30] [-5.49051492e-09 3.16995026e-09 -3.98576831e-30] [ 4.65522359e-25 6.33990053e-09 2.44383409e-44] [-5.49051492e-09 -3.16995026e-09 -1.50420096e-44] [ 5.49051492e-09 -3.16995026e-09 -9.39633124e-45] [ 7.31303978e-31 -1.83181983e-43 -8.74436856e-09] [ 1.46260796e-30 -2.53331129e-30 -8.74436856e-09] [ 2.19391194e-30 1.83200413e-43 8.74436856e-09] [-3.60029280e-45 1.83186590e-43 8.74436856e-09]] stress = [ 2.60791245e-11 2.60791245e-11 1.41592026e-10 6.07730041e-32 -1.05261931e-32 -4.36619930e-28] energy per atom = -40.77693236256092 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0