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_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 12:16:01 -79.448284 3.659610 BFGS: 1 12:16:01 -82.067928 1.715714 BFGS: 2 12:16:01 -83.139419 1.294420 BFGS: 3 12:16:01 -83.653929 1.123553 BFGS: 4 12:16:02 -84.315250 0.849410 BFGS: 5 12:16:02 -84.813588 0.579674 BFGS: 6 12:16:02 -85.078826 0.600277 BFGS: 7 12:16:02 -85.151777 0.596651 BFGS: 8 12:16:02 -85.173875 0.581668 BFGS: 9 12:16:02 -85.247946 0.522564 BFGS: 10 12:16:02 -85.317477 0.457261 BFGS: 11 12:16:02 -85.381214 0.386426 BFGS: 12 12:16:02 -85.435555 0.310231 BFGS: 13 12:16:02 -85.476356 0.228927 BFGS: 14 12:16:03 -85.500477 0.146342 BFGS: 15 12:16:03 -85.509514 0.146375 BFGS: 16 12:16:03 -85.520352 0.130821 BFGS: 17 12:16:03 -85.535271 0.107414 BFGS: 18 12:16:03 -85.543115 0.110658 BFGS: 19 12:16:03 -85.548844 0.121759 BFGS: 20 12:16:03 -85.555118 0.127657 BFGS: 21 12:16:03 -85.563180 0.129341 BFGS: 22 12:16:03 -85.569611 0.125345 BFGS: 23 12:16:04 -85.572176 0.119704 BFGS: 24 12:16:04 -85.573006 0.116006 BFGS: 25 12:16:04 -85.573433 0.113381 BFGS: 26 12:16:04 -85.574246 0.107140 BFGS: 27 12:16:04 -85.576018 0.090510 BFGS: 28 12:16:04 -85.579018 0.056687 BFGS: 29 12:16:04 -85.581721 0.024499 BFGS: 30 12:16:04 -85.583016 0.008332 BFGS: 31 12:16:04 -85.583148 0.004252 BFGS: 32 12:16:05 -85.583160 0.003085 BFGS: 33 12:16:05 -85.583161 0.002893 BFGS: 34 12:16:05 -85.583168 0.002293 BFGS: 35 12:16:05 -85.583176 0.002368 BFGS: 36 12:16:05 -85.583183 0.001620 BFGS: 37 12:16:05 -85.583185 0.000502 BFGS: 38 12:16:05 -85.583186 0.000056 BFGS: 39 12:16:05 -85.583186 0.000005 BFGS: 40 12:16:05 -85.583186 0.000000 BFGS: 41 12:16:05 -85.583186 0.000000 BFGS: 42 12:16:06 -85.583186 0.000000 Minimization converged after 42 steps. Maximum force component: 9.59677374142339e-09 eV/Angstrom Maximum stress component: 1.7353049376370248e-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 = [[4.45996428e-32 8.20563186e-32 2.22063325e-01] [6.66666667e-01 3.33333333e-01 5.55396658e-01] [3.33333333e-01 6.66666667e-01 8.88729992e-01] [1.00000000e+00 1.00000000e+00 7.77936675e-01] [6.66666667e-01 3.33333333e-01 1.11270008e-01] [3.33333333e-01 6.66666667e-01 4.44603342e-01] [7.40687775e-01 7.59312225e-01 2.59312225e-01] [2.40687775e-01 9.81375550e-01 2.59312225e-01] [1.86244501e-02 2.59312225e-01 2.59312225e-01] [4.07354442e-01 9.26455584e-02 5.92645558e-01] [9.07354442e-01 3.14708883e-01 5.92645558e-01] [6.85291117e-01 5.92645558e-01 5.92645558e-01] [7.40211082e-02 4.25978892e-01 9.25978892e-01] [5.74021108e-01 6.48042217e-01 9.25978892e-01] [3.51957783e-01 9.25978892e-01 9.25978892e-01] [2.59312225e-01 2.40687775e-01 7.40687775e-01] [7.59312225e-01 1.86244501e-02 7.40687775e-01] [9.81375550e-01 7.40687775e-01 7.40687775e-01] [9.25978892e-01 5.74021108e-01 7.40211083e-02] [4.25978892e-01 3.51957783e-01 7.40211083e-02] [6.48042217e-01 7.40211082e-02 7.40211083e-02] [5.92645558e-01 9.07354442e-01 4.07354442e-01] [9.26455584e-02 6.85291117e-01 4.07354442e-01] [3.14708883e-01 4.07354442e-01 4.07354442e-01]] cellpar = Cell([[9.713278166095286, -1.2990266520891107e-15, 1.3405961926071747e-18], [-4.856639083047643, 8.411945645863232, 9.853647382982591e-17], [9.125549375149213e-19, 2.388538560262644e-15, 5.948143808680146]]) forces = [[-1.47205599e-27 -3.85368330e-24 -9.59677374e-09] [-1.47221562e-27 -3.85368340e-24 -9.59677374e-09] [-1.47189636e-27 -3.85368358e-24 -9.59677374e-09] [ 1.47189636e-27 3.85368321e-24 9.59677374e-09] [ 1.47178993e-27 3.85368321e-24 9.59677374e-09] [ 1.47157709e-27 3.85368340e-24 9.59677374e-09] [ 1.21255886e-09 9.85651661e-10 1.66006136e-09] [-1.45987881e-09 5.57280944e-10 1.66006136e-09] [ 2.47319949e-10 -1.54293260e-09 1.66006136e-09] [ 1.21255886e-09 9.85651661e-10 1.66006136e-09] [-1.45987881e-09 5.57280944e-10 1.66006136e-09] [ 2.47319949e-10 -1.54293260e-09 1.66006136e-09] [ 1.21255886e-09 9.85651661e-10 1.66006136e-09] [-1.45987881e-09 5.57280944e-10 1.66006136e-09] [ 2.47319949e-10 -1.54293260e-09 1.66006136e-09] [-1.21255886e-09 -9.85651661e-10 -1.66006136e-09] [ 1.45987881e-09 -5.57280944e-10 -1.66006136e-09] [-2.47319949e-10 1.54293260e-09 -1.66006136e-09] [-1.21255886e-09 -9.85651661e-10 -1.66006136e-09] [ 1.45987881e-09 -5.57280944e-10 -1.66006136e-09] [-2.47319949e-10 1.54293260e-09 -1.66006136e-09] [-1.21255886e-09 -9.85651661e-10 -1.66006136e-09] [ 1.45987881e-09 -5.57280944e-10 -1.66006136e-09] [-2.47319949e-10 1.54293260e-09 -1.66006136e-09]] stress = [ 1.20688319e-10 1.20688319e-10 1.73530494e-10 -5.63890607e-27 1.55014002e-26 6.75127456e-27] energy per atom = -3.565966069869066 =============================================== 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.