element(s): ['Ge'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0447', '1.6504562', '0.56285163'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0.33333333 0.66666667 0.06285163]] spacegroup = 194 cell = [[4.0447, 0, 0], [-2.02235, 3.5028129506869, 0], [0, 0, 6.6756]] ========================================= Step Time Energy fmax BFGS: 0 15:32:37 -29.365412 8.142176 BFGS: 1 15:32:37 -30.465548 7.667513 BFGS: 2 15:32:37 -31.472498 6.900011 BFGS: 3 15:32:37 -32.356116 5.812934 BFGS: 4 15:32:37 -33.062902 4.317992 BFGS: 5 15:32:37 -33.524255 2.329233 BFGS: 6 15:32:37 -33.669302 0.377512 BFGS: 7 15:32:37 -33.671909 0.096693 BFGS: 8 15:32:37 -33.672133 0.221550 BFGS: 9 15:32:37 -33.672969 0.196044 BFGS: 10 15:32:37 -33.665156 1.135160 BFGS: 11 15:32:37 -33.737684 0.955665 BFGS: 12 15:32:37 -33.753718 1.867782 BFGS: 13 15:32:37 -33.771101 1.959181 BFGS: 14 15:32:37 -33.893417 1.915397 BFGS: 15 15:32:38 -34.070374 2.430083 BFGS: 16 15:32:38 -34.294743 2.807491 BFGS: 17 15:32:38 -34.582911 3.412807 BFGS: 18 15:32:38 -34.922311 3.962780 BFGS: 19 15:32:38 -35.329973 4.601048 BFGS: 20 15:32:38 -35.806143 5.331815 BFGS: 21 15:32:38 -36.354619 6.036183 BFGS: 22 15:32:38 -36.984298 6.794769 BFGS: 23 15:32:38 -37.695877 7.595153 BFGS: 24 15:32:38 -38.487761 8.277821 BFGS: 25 15:32:38 -39.365051 8.921781 BFGS: 26 15:32:38 -40.301324 9.199097 BFGS: 27 15:32:38 -41.289826 9.109817 BFGS: 28 15:32:38 -42.239858 8.003406 BFGS: 29 15:32:38 -43.114693 5.531374 BFGS: 30 15:32:38 -43.582570 1.157690 BFGS: 31 15:32:38 -43.590331 0.739070 BFGS: 32 15:32:38 -43.602606 0.500846 BFGS: 33 15:32:38 -43.603203 0.256732 BFGS: 34 15:32:38 -43.603585 0.004135 BFGS: 35 15:32:38 -43.603585 0.000565 BFGS: 36 15:32:38 -43.603585 0.000066 BFGS: 37 15:32:38 -43.603585 0.000001 BFGS: 38 15:32:38 -43.603585 0.000000 BFGS: 39 15:32:38 -43.603585 0.000000 Minimization converged after 39 steps. Maximum force component: 1.790976407841294e-10 eV/Angstrom Maximum stress component: 2.0969184106821203e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[3.33333330e-01 6.66666670e-01 1.00000000e+00] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 1.46327395e-13] [3.33333330e-01 6.66666670e-01 5.00000000e-01]] cellpar = Cell([[3.9873186099104414, -1.0324825138381782e-17, 2.821728009702441e-35], [-1.9936593049552207, 3.4531192091648966, 6.041246540164766e-35], [-3.9440589380128233e-35, -2.597033362140192e-34, 4.625196444184996]]) forces = [[-3.27649976e-30 5.67506405e-30 1.79097641e-10] [ 7.99465941e-30 -6.58307430e-30 1.79097641e-10] [ 1.17953991e-30 -2.04302306e-30 -1.79097641e-10] [ 4.58709966e-30 -6.81007686e-31 -1.79097641e-10]] stress = [ 2.09691841e-11 2.09691841e-11 1.59189856e-12 -1.54350735e-33 2.67343315e-33 -8.83177346e-27] energy per atom = -10.900896352379192 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hP4_194_f, while relaxed is A_hP2_191_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.