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: MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001 ==== 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 15:14:00 -79.448284 3.659610 BFGS: 1 15:14:00 -82.067928 1.715714 BFGS: 2 15:14:00 -83.139419 1.294420 BFGS: 3 15:14:00 -83.653929 1.123553 BFGS: 4 15:14:00 -84.315250 0.849410 BFGS: 5 15:14:00 -84.813588 0.579674 BFGS: 6 15:14:00 -85.078826 0.600277 BFGS: 7 15:14:00 -85.151777 0.596651 BFGS: 8 15:14:00 -85.173875 0.581668 BFGS: 9 15:14:00 -85.247946 0.522564 BFGS: 10 15:14:01 -85.317477 0.457261 BFGS: 11 15:14:01 -85.381214 0.386426 BFGS: 12 15:14:01 -85.435555 0.310231 BFGS: 13 15:14:01 -85.476356 0.228927 BFGS: 14 15:14:01 -85.500477 0.146342 BFGS: 15 15:14:01 -85.509514 0.146375 BFGS: 16 15:14:01 -85.520352 0.130821 BFGS: 17 15:14:01 -85.535271 0.107414 BFGS: 18 15:14:01 -85.543115 0.110658 BFGS: 19 15:14:01 -85.548844 0.121759 BFGS: 20 15:14:01 -85.555118 0.127657 BFGS: 21 15:14:01 -85.563180 0.129341 BFGS: 22 15:14:01 -85.569611 0.125345 BFGS: 23 15:14:01 -85.572176 0.119704 BFGS: 24 15:14:01 -85.573006 0.116006 BFGS: 25 15:14:01 -85.573433 0.113381 BFGS: 26 15:14:01 -85.574246 0.107140 BFGS: 27 15:14:01 -85.576018 0.090510 BFGS: 28 15:14:01 -85.579018 0.056687 BFGS: 29 15:14:01 -85.581721 0.024499 BFGS: 30 15:14:01 -85.583016 0.008332 BFGS: 31 15:14:01 -85.583148 0.004252 BFGS: 32 15:14:01 -85.583160 0.003085 BFGS: 33 15:14:01 -85.583161 0.002893 BFGS: 34 15:14:01 -85.583168 0.002293 BFGS: 35 15:14:01 -85.583176 0.002368 BFGS: 36 15:14:01 -85.583183 0.001620 BFGS: 37 15:14:01 -85.583185 0.000502 BFGS: 38 15:14:01 -85.583186 0.000056 BFGS: 39 15:14:01 -85.583186 0.000005 BFGS: 40 15:14:01 -85.583186 0.000000 BFGS: 41 15:14:01 -85.583186 0.000000 BFGS: 42 15:14:01 -85.583186 0.000000 Minimization converged after 42 steps. Maximum force component: 9.596772168607439e-09 eV/Angstrom Maximum stress component: 1.7353110094930115e-10 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. 0.22206332] [0.66666667 0.33333333 0.55539666] [0.33333333 0.66666667 0.88872999] [1. 1. 0.77793668] [0.66666667 0.33333333 0.11127001] [0.33333333 0.66666667 0.44460334] [0.74068777 0.75931223 0.25931223] [0.24068777 0.98137555 0.25931223] [0.01862445 0.25931223 0.25931223] [0.40735444 0.09264556 0.59264556] [0.90735444 0.31470888 0.59264556] [0.68529112 0.59264556 0.59264556] [0.07402111 0.42597889 0.92597889] [0.57402111 0.64804222 0.92597889] [0.35195778 0.92597889 0.92597889] [0.25931223 0.24068777 0.74068777] [0.75931223 0.01862445 0.74068777] [0.98137555 0.74068777 0.74068777] [0.92597889 0.57402111 0.07402111] [0.42597889 0.35195778 0.07402111] [0.64804222 0.07402111 0.07402111] [0.59264556 0.90735444 0.40735444] [0.09264556 0.68529112 0.40735444] [0.31470888 0.40735444 0.40735444]] cellpar = Cell([[9.713278166095284, -2.0855002154157128e-14, 1.3405961926147469e-18], [-4.856639083047625, 8.411945645863256, 9.853647382981781e-17], [9.12554937515061e-19, 2.3885385602626467e-15, 5.948143808680147]]) forces = [[-1.47253465e-27 -3.85368295e-24 -9.59677217e-09] [-1.47253465e-27 -3.85368295e-24 -9.59677217e-09] [-1.47253465e-27 -3.85368295e-24 -9.59677217e-09] [ 1.47274749e-27 3.85368295e-24 9.59677217e-09] [ 1.47274749e-27 3.85368295e-24 9.59677217e-09] [ 1.47253465e-27 3.85368295e-24 9.59677217e-09] [ 1.21255734e-09 9.85646166e-10 1.66006170e-09] [-1.45987329e-09 5.57282374e-10 1.66006170e-09] [ 2.47315951e-10 -1.54292854e-09 1.66006170e-09] [ 1.21255734e-09 9.85646166e-10 1.66006170e-09] [-1.45987329e-09 5.57282374e-10 1.66006170e-09] [ 2.47315951e-10 -1.54292854e-09 1.66006170e-09] [ 1.21255734e-09 9.85646166e-10 1.66006170e-09] [-1.45987329e-09 5.57282374e-10 1.66006170e-09] [ 2.47315951e-10 -1.54292854e-09 1.66006170e-09] [-1.21255734e-09 -9.85646166e-10 -1.66006170e-09] [ 1.45987329e-09 -5.57282374e-10 -1.66006170e-09] [-2.47315951e-10 1.54292854e-09 -1.66006170e-09] [-1.21255734e-09 -9.85646166e-10 -1.66006170e-09] [ 1.45987329e-09 -5.57282374e-10 -1.66006170e-09] [-2.47315951e-10 1.54292854e-09 -1.66006170e-09] [-1.21255734e-09 -9.85646166e-10 -1.66006170e-09] [ 1.45987329e-09 -5.57282374e-10 -1.66006170e-09] [-2.47315951e-10 1.54292854e-09 -1.66006170e-09]] stress = [ 1.20689279e-10 1.20689279e-10 1.73531101e-10 -5.63913923e-27 1.55014543e-26 5.07517682e-26] energy per atom = -3.565966069869068 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.