element(s): ['Ge'] AFLOW prototype label: A_oC16_64_df Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.255', '0.63110751', '0.61425176', '0.78394007', '0.17901152', '0.65407394'] Parameter values for parameter set 1: ['10.0544', '0.52532225', '0.57835376', '0.22161517', '0.98590077', '0.72156659'] model name: SNAP_ZuoChenLi_2019_Ge__MO_183216355174_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.78394007 0. 0. ] [0. 0.17901152 0.65407394]] spacegroup = 64 cell = [[9.255, 0, 0], [0, 5.8409, 0], [0, 0, 5.6849]] ========================================= Step Time Energy fmax BFGS: 0 15:38:40 -62.188877 1.764504 BFGS: 1 15:38:40 -62.605024 1.688914 BFGS: 2 15:38:40 -63.381673 1.618826 BFGS: 3 15:38:40 -64.107612 1.615364 BFGS: 4 15:38:40 -64.792229 1.645638 BFGS: 5 15:38:40 -65.456858 1.700004 BFGS: 6 15:38:40 -66.118244 1.769315 BFGS: 7 15:38:40 -66.782706 1.847622 BFGS: 8 15:38:40 -67.451043 1.926211 BFGS: 9 15:38:40 -68.119186 1.997198 BFGS: 10 15:38:40 -68.773542 2.062705 BFGS: 11 15:38:40 -69.406284 2.113280 BFGS: 12 15:38:40 -70.003057 2.148914 BFGS: 13 15:38:40 -70.552639 2.171664 BFGS: 14 15:38:40 -71.049378 2.183955 BFGS: 15 15:38:40 -71.492469 2.187190 BFGS: 16 15:38:40 -71.884483 2.185007 BFGS: 17 15:38:40 -72.231896 2.177862 BFGS: 18 15:38:40 -72.539347 2.159953 BFGS: 19 15:38:40 -72.810328 2.129427 BFGS: 20 15:38:40 -73.048124 2.084805 BFGS: 21 15:38:40 -73.255750 2.025184 BFGS: 22 15:38:40 -73.436008 1.950324 BFGS: 23 15:38:40 -73.591593 1.860642 BFGS: 24 15:38:40 -73.725226 1.757161 BFGS: 25 15:38:40 -73.839743 1.641395 BFGS: 26 15:38:40 -73.939030 1.518262 BFGS: 27 15:38:40 -74.026147 1.386439 BFGS: 28 15:38:40 -74.104115 1.272594 BFGS: 29 15:38:40 -74.175519 1.161217 BFGS: 30 15:38:40 -74.241704 1.059165 BFGS: 31 15:38:40 -74.304342 0.964554 BFGS: 32 15:38:40 -74.363718 0.866651 BFGS: 33 15:38:40 -74.420430 0.764893 BFGS: 34 15:38:40 -74.474931 0.726467 BFGS: 35 15:38:40 -74.527598 0.783825 BFGS: 36 15:38:40 -74.579373 0.831771 BFGS: 37 15:38:40 -74.630815 0.870950 BFGS: 38 15:38:40 -74.681814 0.906474 BFGS: 39 15:38:40 -74.732301 0.938052 BFGS: 40 15:38:40 -74.782139 0.965276 BFGS: 41 15:38:40 -74.831139 0.987590 BFGS: 42 15:38:40 -74.879072 1.004247 BFGS: 43 15:38:40 -74.925696 1.014232 BFGS: 44 15:38:40 -74.970785 1.016141 BFGS: 45 15:38:40 -75.014179 1.007953 BFGS: 46 15:38:40 -75.055870 0.986574 BFGS: 47 15:38:40 -75.091537 0.952371 BFGS: 48 15:38:40 -75.121850 0.907298 BFGS: 49 15:38:40 -75.149235 0.852478 BFGS: 50 15:38:40 -75.175318 0.789147 BFGS: 51 15:38:40 -75.201010 0.718510 BFGS: 52 15:38:40 -75.226683 0.641644 BFGS: 53 15:38:40 -75.252338 0.559472 BFGS: 54 15:38:40 -75.277723 0.472783 BFGS: 55 15:38:40 -75.302387 0.382281 BFGS: 56 15:38:40 -75.325721 0.288643 BFGS: 57 15:38:41 -75.346954 0.247902 BFGS: 58 15:38:41 -75.365123 0.201889 BFGS: 59 15:38:41 -75.378946 0.132397 BFGS: 60 15:38:41 -75.385488 0.106561 BFGS: 61 15:38:41 -75.388254 0.095045 BFGS: 62 15:38:41 -75.390657 0.065766 BFGS: 63 15:38:41 -75.391166 0.051981 BFGS: 64 15:38:41 -75.391490 0.043544 BFGS: 65 15:38:41 -75.391752 0.043024 BFGS: 66 15:38:41 -75.391946 0.035190 BFGS: 67 15:38:41 -75.392069 0.029795 BFGS: 68 15:38:41 -75.392188 0.028409 BFGS: 69 15:38:41 -75.392319 0.024450 BFGS: 70 15:38:41 -75.392430 0.017306 BFGS: 71 15:38:41 -75.392499 0.009479 BFGS: 72 15:38:41 -75.392535 0.003494 BFGS: 73 15:38:41 -75.392549 0.003191 BFGS: 74 15:38:41 -75.392553 0.001191 BFGS: 75 15:38:41 -75.392554 0.000284 BFGS: 76 15:38:41 -75.392554 0.000101 BFGS: 77 15:38:41 -75.392554 0.000072 BFGS: 78 15:38:41 -75.392554 0.000024 BFGS: 79 15:38:41 -75.392554 0.000009 BFGS: 80 15:38:41 -75.392554 0.000001 BFGS: 81 15:38:41 -75.392554 0.000000 BFGS: 82 15:38:41 -75.392554 0.000000 Minimization converged after 82 steps. Maximum force component: 2.828191210184436e-09 eV/Angstrom Maximum stress component: 1.9136646524977205e-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'] basis = [[7.50000000e-01 0.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 9.57816674e-35 1.54081742e-33] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 1.54092910e-33] [2.50000000e-01 1.05879715e-34 5.00000000e-01] [2.87902243e-16 2.50000000e-01 7.50000000e-01] [2.87902243e-16 2.50000000e-01 2.50000000e-01] [2.87902243e-16 7.50000000e-01 7.50000000e-01] [2.87902243e-16 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[9.234487963969514, 2.9424231704789357e-36, 0.0], [1.8247393607696688e-36, 6.529769059607148, 0.0], [0.0, 0.0, 6.5297690597926605]]) forces = [[ 2.82819121e-09 9.01158286e-46 0.00000000e+00] [-2.82819121e-09 -9.01158286e-46 -4.02428088e-32] [ 2.82819121e-09 9.01158286e-46 -8.04856177e-32] [-2.82819121e-09 -9.01158286e-46 0.00000000e+00] [-2.82819121e-09 -9.01158286e-46 0.00000000e+00] [ 2.82819121e-09 9.01158286e-46 4.02428088e-32] [-2.82819121e-09 -9.01158286e-46 8.04856177e-32] [ 2.82819121e-09 9.01158286e-46 5.03035110e-33] [ 6.00227762e-46 2.14789506e-09 -1.53279301e-09] [-6.00227762e-46 -2.14789506e-09 -1.53279301e-09] [ 5.69119261e-32 2.14789506e-09 1.53279301e-09] [-6.00227762e-46 -2.14789506e-09 1.53279301e-09] [ 6.00227762e-46 2.14789506e-09 -1.53279301e-09] [-6.00227762e-46 -2.14789506e-09 -1.53279301e-09] [ 6.00227762e-46 2.14789506e-09 1.53279301e-09] [-5.69119261e-32 -2.14789506e-09 1.53279301e-09]] stress = [1.91366465e-10 1.23463864e-10 1.70020699e-10 0.00000000e+00 0.00000000e+00 1.27758509e-35] energy per atom = -0.01953524681186991 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.22161517 0. 0. ] [0. 0.98590077 0.72156659]] spacegroup = 64 cell = [[10.0544, 0, 0], [0, 5.2818, 0], [0, 0, 5.815]] ========================================= Step Time Energy fmax BFGS: 0 15:38:43 -66.620191 2.926814 BFGS: 1 15:38:43 -67.132389 2.630278 BFGS: 2 15:38:43 -67.658902 2.259942 BFGS: 3 15:38:43 -68.091772 1.876117 BFGS: 4 15:38:43 -68.432525 1.483993 BFGS: 5 15:38:43 -68.684758 1.089577 BFGS: 6 15:38:43 -68.853974 0.696316 BFGS: 7 15:38:43 -68.947520 0.312074 BFGS: 8 15:38:43 -68.974149 0.220970 BFGS: 9 15:38:43 -68.976281 0.248776 BFGS: 10 15:38:43 -68.983476 0.299962 BFGS: 11 15:38:43 -68.994310 0.318230 BFGS: 12 15:38:43 -69.007553 0.374701 BFGS: 13 15:38:43 -69.019008 0.405695 BFGS: 14 15:38:43 -69.030563 0.394351 BFGS: 15 15:38:43 -69.043924 0.347898 BFGS: 16 15:38:43 -69.061009 0.277371 BFGS: 17 15:38:43 -69.084316 0.272030 BFGS: 18 15:38:43 -69.102498 0.297796 BFGS: 19 15:38:43 -69.115268 0.239203 BFGS: 20 15:38:43 -69.123516 0.179905 BFGS: 21 15:38:43 -69.126488 0.218605 BFGS: 22 15:38:43 -69.129783 0.239114 BFGS: 23 15:38:43 -69.135533 0.234994 BFGS: 24 15:38:43 -69.143409 0.181170 BFGS: 25 15:38:43 -69.149918 0.112268 BFGS: 26 15:38:43 -69.152713 0.042660 BFGS: 27 15:38:43 -69.152906 0.021730 BFGS: 28 15:38:43 -69.152925 0.017175 BFGS: 29 15:38:43 -69.152936 0.014929 BFGS: 30 15:38:43 -69.152970 0.010142 BFGS: 31 15:38:43 -69.153003 0.005720 BFGS: 32 15:38:43 -69.153020 0.003146 BFGS: 33 15:38:43 -69.153023 0.002301 BFGS: 34 15:38:43 -69.153024 0.001703 BFGS: 35 15:38:43 -69.153024 0.001356 BFGS: 36 15:38:43 -69.153026 0.001153 BFGS: 37 15:38:43 -69.153029 0.001166 BFGS: 38 15:38:43 -69.153030 0.000946 BFGS: 39 15:38:43 -69.153030 0.000287 BFGS: 40 15:38:43 -69.153030 0.000027 BFGS: 41 15:38:43 -69.153030 0.000001 BFGS: 42 15:38:43 -69.153030 0.000000 BFGS: 43 15:38:43 -69.153030 0.000000 Minimization converged after 43 steps. Maximum force component: 1.2657469642719799e-09 eV/Angstrom Maximum stress component: 1.37369173190701e-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'] basis = [[2.50000000e-01 0.00000000e+00 1.69424921e-37] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 3.03277256e-36 5.00000000e-01] [0.00000000e+00 1.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [3.58826263e-34 5.00000000e-01 7.50000000e-01] [6.07326088e-33 5.09516094e-11 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 5.09516239e-11 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[10.141244477006618, 1.1730927812341366e-36, 0.0], [-4.987089314360426e-37, 5.408706131920577, 0.0], [0.0, 0.0, 5.85505022863352]]) forces = [[ 1.26574696e-09 -6.66674502e-32 -4.51056662e-33] [-1.26574696e-09 -6.66674502e-32 -1.80422665e-32] [ 1.26574696e-09 -1.33334900e-31 9.02113325e-33] [-1.26574696e-09 -6.66674502e-32 -7.21690660e-32] [-1.26574696e-09 -1.46415820e-46 9.02113325e-33] [ 1.26574696e-09 1.46415820e-46 0.00000000e+00] [-1.26574696e-09 -1.46415820e-46 7.89349159e-33] [ 1.26574696e-09 1.46415820e-46 0.00000000e+00] [-3.12501223e-32 3.88546667e-10 -2.71694344e-10] [ 3.12501223e-32 -3.88546667e-10 -2.71694344e-10] [-6.25002445e-32 3.88546667e-10 2.71694344e-10] [ 3.12501223e-32 -3.88546667e-10 2.71694344e-10] [-3.12501223e-32 3.88546667e-10 -2.71694344e-10] [ 3.12501223e-32 -3.88546667e-10 -2.71694344e-10] [-6.25002445e-32 3.88546667e-10 2.71694344e-10] [ 3.12501223e-32 -3.88546667e-10 2.71694344e-10]] stress = [ 1.37369173e-10 -3.65132152e-11 1.23089644e-10 0.00000000e+00 0.00000000e+00 -1.12358472e-34] energy per atom = 0.37043495138863847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_64_df, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_64_df, while relaxed is A_hP1_191_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.