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 16:28:58 -62.188877 1.7645 BFGS: 1 16:28:58 -62.605024 1.6889 BFGS: 2 16:28:58 -63.381673 1.6188 BFGS: 3 16:28:58 -64.107612 1.6154 BFGS: 4 16:28:58 -64.792229 1.6456 BFGS: 5 16:28:58 -65.456858 1.7000 BFGS: 6 16:28:58 -66.118244 1.7693 BFGS: 7 16:28:58 -66.782706 1.8476 BFGS: 8 16:28:58 -67.451043 1.9262 BFGS: 9 16:28:58 -68.119186 1.9972 BFGS: 10 16:28:59 -68.773542 2.0627 BFGS: 11 16:28:59 -69.406284 2.1133 BFGS: 12 16:28:59 -70.003057 2.1489 BFGS: 13 16:28:59 -70.552639 2.1717 BFGS: 14 16:28:59 -71.049378 2.1840 BFGS: 15 16:28:59 -71.492469 2.1872 BFGS: 16 16:28:59 -71.884483 2.1850 BFGS: 17 16:28:59 -72.231896 2.1779 BFGS: 18 16:28:59 -72.539347 2.1600 BFGS: 19 16:28:59 -72.810328 2.1294 BFGS: 20 16:28:59 -73.048124 2.0848 BFGS: 21 16:28:59 -73.255750 2.0252 BFGS: 22 16:28:59 -73.436008 1.9503 BFGS: 23 16:28:59 -73.591593 1.8606 BFGS: 24 16:28:59 -73.725226 1.7572 BFGS: 25 16:28:59 -73.839743 1.6414 BFGS: 26 16:28:59 -73.939030 1.5183 BFGS: 27 16:28:59 -74.026147 1.3864 BFGS: 28 16:28:59 -74.104115 1.2726 BFGS: 29 16:28:59 -74.175519 1.1612 BFGS: 30 16:28:59 -74.241704 1.0592 BFGS: 31 16:28:59 -74.304342 0.9646 BFGS: 32 16:28:59 -74.363718 0.8667 BFGS: 33 16:28:59 -74.420430 0.7649 BFGS: 34 16:28:59 -74.474931 0.7265 BFGS: 35 16:28:59 -74.527598 0.7838 BFGS: 36 16:28:59 -74.579373 0.8318 BFGS: 37 16:28:59 -74.630815 0.8710 BFGS: 38 16:28:59 -74.681814 0.9065 BFGS: 39 16:28:59 -74.732301 0.9381 BFGS: 40 16:28:59 -74.782139 0.9653 BFGS: 41 16:28:59 -74.831139 0.9876 BFGS: 42 16:28:59 -74.879072 1.0042 BFGS: 43 16:28:59 -74.925696 1.0142 BFGS: 44 16:28:59 -74.970785 1.0161 BFGS: 45 16:28:59 -75.014179 1.0080 BFGS: 46 16:28:59 -75.055870 0.9866 BFGS: 47 16:28:59 -75.091537 0.9524 BFGS: 48 16:28:59 -75.121850 0.9073 BFGS: 49 16:28:59 -75.149235 0.8525 BFGS: 50 16:28:59 -75.175318 0.7891 BFGS: 51 16:28:59 -75.201010 0.7185 BFGS: 52 16:28:59 -75.226683 0.6416 BFGS: 53 16:28:59 -75.252338 0.5595 BFGS: 54 16:28:59 -75.277723 0.4728 BFGS: 55 16:28:59 -75.302387 0.3823 BFGS: 56 16:28:59 -75.325721 0.2886 BFGS: 57 16:28:59 -75.346954 0.2479 BFGS: 58 16:28:59 -75.365123 0.2019 BFGS: 59 16:28:59 -75.378946 0.1324 BFGS: 60 16:28:59 -75.385488 0.1066 BFGS: 61 16:28:59 -75.388254 0.0950 BFGS: 62 16:28:59 -75.390657 0.0658 BFGS: 63 16:28:59 -75.391166 0.0520 BFGS: 64 16:28:59 -75.391490 0.0435 BFGS: 65 16:28:59 -75.391752 0.0430 BFGS: 66 16:28:59 -75.391946 0.0352 BFGS: 67 16:28:59 -75.392069 0.0298 BFGS: 68 16:28:59 -75.392188 0.0284 BFGS: 69 16:28:59 -75.392319 0.0244 BFGS: 70 16:28:59 -75.392430 0.0173 BFGS: 71 16:28:59 -75.392499 0.0095 BFGS: 72 16:28:59 -75.392535 0.0035 BFGS: 73 16:28:59 -75.392549 0.0032 BFGS: 74 16:28:59 -75.392553 0.0012 BFGS: 75 16:28:59 -75.392554 0.0003 BFGS: 76 16:28:59 -75.392554 0.0001 BFGS: 77 16:28:59 -75.392554 0.0001 BFGS: 78 16:28:59 -75.392554 0.0000 BFGS: 79 16:28:59 -75.392554 0.0000 BFGS: 80 16:28:59 -75.392554 0.0000 BFGS: 81 16:28:59 -75.392554 0.0000 BFGS: 82 16:28:59 -75.392554 0.0000 Minimization converged after 82 steps. Maximum force component: 2.828186995865218e-09 eV/Angstrom Maximum stress component: 1.9136629381246104e-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 2.77519556e-33 2.72502638e-36] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 1.28464467e-36] [7.50000000e-01 1.33870940e-33 5.00000000e-01] [2.50000000e-01 0.00000000e+00 0.00000000e+00] [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] [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, 9.888876342988181e-37, 0.0], [2.9058271189384296e-36, 6.529769059607146, 0.0], [0.0, 0.0, 6.5297690597926605]]) forces = [[ 2.82818700e-09 3.02860230e-46 -4.02428088e-32] [-2.82818700e-09 -3.02860230e-46 -5.03035110e-33] [ 2.82818700e-09 3.02860230e-46 -2.51517555e-32] [-2.82818700e-09 -3.02860230e-46 -4.02428088e-32] [-2.82818700e-09 -3.02860230e-46 2.01214044e-32] [ 2.82818700e-09 3.02860230e-46 -1.50910533e-32] [-2.82818700e-09 -3.02860230e-46 2.51517555e-32] [ 2.82818700e-09 3.02860230e-46 0.00000000e+00] [ 9.55837412e-46 2.14789019e-09 -1.53279244e-09] [-9.55837412e-46 -2.14789019e-09 -1.53279244e-09] [ 1.13823852e-31 2.14789019e-09 1.53279244e-09] [-5.69119261e-32 -2.14789019e-09 1.53279244e-09] [ 9.55837412e-46 2.14789019e-09 -1.53279244e-09] [-9.55837412e-46 -2.14789019e-09 -1.53279244e-09] [ 1.13823852e-31 2.14789019e-09 1.53279244e-09] [-5.69119261e-32 -2.14789019e-09 1.53279244e-09]] stress = [ 1.91366294e-10 1.23463423e-10 1.70020514e-10 0.00000000e+00 0.00000000e+00 -5.76889750e-47] energy per atom = -0.0195352468118708 =============================================== ==== 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 16:29:01 -66.620191 2.9268 BFGS: 1 16:29:01 -67.132389 2.6303 BFGS: 2 16:29:01 -67.658902 2.2599 BFGS: 3 16:29:01 -68.091772 1.8761 BFGS: 4 16:29:01 -68.432525 1.4840 BFGS: 5 16:29:01 -68.684758 1.0896 BFGS: 6 16:29:01 -68.853974 0.6963 BFGS: 7 16:29:01 -68.947520 0.3121 BFGS: 8 16:29:01 -68.974149 0.2210 BFGS: 9 16:29:01 -68.976281 0.2488 BFGS: 10 16:29:01 -68.983476 0.3000 BFGS: 11 16:29:01 -68.994310 0.3182 BFGS: 12 16:29:01 -69.007553 0.3747 BFGS: 13 16:29:01 -69.019008 0.4057 BFGS: 14 16:29:01 -69.030563 0.3944 BFGS: 15 16:29:01 -69.043924 0.3479 BFGS: 16 16:29:01 -69.061009 0.2774 BFGS: 17 16:29:01 -69.084316 0.2720 BFGS: 18 16:29:01 -69.102498 0.2978 BFGS: 19 16:29:01 -69.115268 0.2392 BFGS: 20 16:29:01 -69.123516 0.1799 BFGS: 21 16:29:01 -69.126488 0.2186 BFGS: 22 16:29:01 -69.129783 0.2391 BFGS: 23 16:29:01 -69.135533 0.2350 BFGS: 24 16:29:01 -69.143409 0.1812 BFGS: 25 16:29:01 -69.149918 0.1123 BFGS: 26 16:29:01 -69.152713 0.0427 BFGS: 27 16:29:01 -69.152906 0.0217 BFGS: 28 16:29:01 -69.152925 0.0172 BFGS: 29 16:29:01 -69.152936 0.0149 BFGS: 30 16:29:01 -69.152970 0.0101 BFGS: 31 16:29:01 -69.153003 0.0057 BFGS: 32 16:29:01 -69.153020 0.0031 BFGS: 33 16:29:01 -69.153023 0.0023 BFGS: 34 16:29:01 -69.153024 0.0017 BFGS: 35 16:29:01 -69.153024 0.0014 BFGS: 36 16:29:01 -69.153026 0.0012 BFGS: 37 16:29:01 -69.153029 0.0012 BFGS: 38 16:29:01 -69.153030 0.0009 BFGS: 39 16:29:01 -69.153030 0.0003 BFGS: 40 16:29:01 -69.153030 0.0000 BFGS: 41 16:29:01 -69.153030 0.0000 BFGS: 42 16:29:02 -69.153030 0.0000 BFGS: 43 16:29:02 -69.153030 0.0000 Minimization converged after 43 steps. Maximum force component: 1.2657469733792783e-09 eV/Angstrom Maximum stress component: 1.3736922262529864e-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 5.50355978e-34 0.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 1.93856542e-33 5.00000000e-01] [7.50000000e-01 0.00000000e+00 1.54525491e-33] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 1.54490521e-33] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [6.78561002e-37 1.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [8.45144852e-38 5.00000000e-01 7.50000000e-01] [7.60751260e-37 5.09518652e-11 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 5.09518800e-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, 2.9534651727943096e-36, 0.0], [2.3713914986149924e-36, 5.408706131920577, 0.0], [0.0, 0.0, 5.85505022863352]]) forces = [[ 1.26574697e-09 3.68627303e-46 0.00000000e+00] [-1.26574697e-09 -4.16671564e-33 -4.51056662e-33] [ 1.26574697e-09 3.68627303e-46 0.00000000e+00] [-1.26574697e-09 -3.68627303e-46 0.00000000e+00] [-1.26574697e-09 -3.68627303e-46 -6.76584994e-33] [ 1.26574697e-09 1.66668626e-32 4.51056662e-33] [-1.26574697e-09 -3.68627303e-46 -3.24196976e-33] [ 1.26574697e-09 1.66668626e-32 0.00000000e+00] [ 1.70354677e-46 3.88547562e-10 -2.71689214e-10] [-1.70354677e-46 -3.88547562e-10 -2.71689214e-10] [ 1.70354677e-46 3.88547562e-10 2.71689214e-10] [-1.70354677e-46 -3.88547562e-10 2.71689214e-10] [ 1.70354677e-46 3.88547562e-10 -2.71689214e-10] [-1.70354677e-46 -3.88547562e-10 -2.71689214e-10] [ 1.70354677e-46 3.88547562e-10 2.71689214e-10] [-1.70354677e-46 -3.88547562e-10 2.71689214e-10]] stress = [ 1.37369223e-10 -3.65133613e-11 1.23089580e-10 0.00000000e+00 0.00000000e+00 -2.24716945e-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.