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: Tersoff_LAMMPS_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_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 16:28:12 -48.148218 22.6087 BFGS: 1 16:28:12 -50.924368 21.5029 BFGS: 2 16:28:12 -53.523512 20.8782 BFGS: 3 16:28:12 -55.983501 20.2440 BFGS: 4 16:28:12 -58.269085 19.4717 BFGS: 5 16:28:12 -60.480210 18.6605 BFGS: 6 16:28:12 -62.677023 17.8412 BFGS: 7 16:28:12 -64.871487 16.9273 BFGS: 8 16:28:12 -67.056966 15.8554 BFGS: 9 16:28:12 -69.130619 14.6413 BFGS: 10 16:28:12 -70.878525 13.4527 BFGS: 11 16:28:12 -72.340552 12.6647 BFGS: 12 16:28:12 -73.587034 12.2582 BFGS: 13 16:28:12 -74.675167 11.7603 BFGS: 14 16:28:12 -75.642151 11.1634 BFGS: 15 16:28:12 -76.510332 10.4642 BFGS: 16 16:28:12 -77.292574 9.6636 BFGS: 17 16:28:12 -77.996579 8.7655 BFGS: 18 16:28:12 -78.630394 7.7779 BFGS: 19 16:28:12 -79.194516 6.7056 BFGS: 20 16:28:12 -79.687295 5.5565 BFGS: 21 16:28:12 -80.120235 4.8462 BFGS: 22 16:28:12 -80.482424 4.1514 BFGS: 23 16:28:12 -80.783558 3.5447 BFGS: 24 16:28:12 -81.030035 3.1637 BFGS: 25 16:28:12 -81.229613 2.8479 BFGS: 26 16:28:12 -81.390991 2.5299 BFGS: 27 16:28:12 -81.529690 2.2118 BFGS: 28 16:28:12 -81.647941 1.9245 BFGS: 29 16:28:12 -81.751965 1.6618 BFGS: 30 16:28:12 -81.842174 1.4146 BFGS: 31 16:28:12 -81.919888 1.1825 BFGS: 32 16:28:12 -81.986078 1.0438 BFGS: 33 16:28:12 -82.041896 0.9653 BFGS: 34 16:28:12 -82.088642 0.8820 BFGS: 35 16:28:13 -82.125840 0.7932 BFGS: 36 16:28:13 -82.153223 0.6967 BFGS: 37 16:28:13 -82.170912 0.5874 BFGS: 38 16:28:13 -82.179663 0.5162 BFGS: 39 16:28:13 -82.193014 0.4944 BFGS: 40 16:28:13 -82.220289 0.5030 BFGS: 41 16:28:13 -82.245597 0.4003 BFGS: 42 16:28:13 -82.262169 0.2783 BFGS: 43 16:28:13 -82.275343 0.2879 BFGS: 44 16:28:13 -82.287009 0.2993 BFGS: 45 16:28:13 -82.299819 0.2932 BFGS: 46 16:28:13 -82.317103 0.2730 BFGS: 47 16:28:13 -82.336388 0.2267 BFGS: 48 16:28:13 -82.353352 0.1546 BFGS: 49 16:28:13 -82.361183 0.1400 BFGS: 50 16:28:13 -82.363292 0.1304 BFGS: 51 16:28:13 -82.364911 0.1138 BFGS: 52 16:28:13 -82.366808 0.0906 BFGS: 53 16:28:13 -82.368905 0.0691 BFGS: 54 16:28:13 -82.370049 0.0591 BFGS: 55 16:28:13 -82.370498 0.0497 BFGS: 56 16:28:13 -82.370849 0.0490 BFGS: 57 16:28:13 -82.371498 0.0463 BFGS: 58 16:28:13 -82.372276 0.0376 BFGS: 59 16:28:13 -82.372792 0.0264 BFGS: 60 16:28:13 -82.372925 0.0210 BFGS: 61 16:28:13 -82.372947 0.0198 BFGS: 62 16:28:13 -82.372967 0.0186 BFGS: 63 16:28:13 -82.373013 0.0150 BFGS: 64 16:28:13 -82.373077 0.0112 BFGS: 65 16:28:13 -82.373133 0.0057 BFGS: 66 16:28:13 -82.373152 0.0019 BFGS: 67 16:28:13 -82.373154 0.0003 BFGS: 68 16:28:13 -82.373154 0.0000 BFGS: 69 16:28:13 -82.373154 0.0000 BFGS: 70 16:28:13 -82.373154 0.0000 BFGS: 71 16:28:13 -82.373154 0.0000 Minimization converged after 71 steps. Maximum force component: 4.83133503115154e-09 eV/Angstrom Maximum stress component: 1.3996859593633395e-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 = [[7.77126531e-01 2.04029324e-33 3.49475558e-35] [2.22873469e-01 5.00000000e-01 5.00000000e-01] [2.77126531e-01 5.00000000e-01 3.40041333e-35] [7.22873469e-01 5.29383126e-33 5.00000000e-01] [2.22873469e-01 0.00000000e+00 3.52648305e-38] [7.77126531e-01 5.00000000e-01 5.00000000e-01] [7.22873469e-01 5.00000000e-01 0.00000000e+00] [2.77126531e-01 0.00000000e+00 5.00000000e-01] [2.87902243e-16 1.80574549e-01 6.80788809e-01] [2.87902243e-16 3.19425451e-01 1.80788809e-01] [2.87902243e-16 6.80574549e-01 8.19211191e-01] [2.87902243e-16 8.19425451e-01 3.19211191e-01] [5.00000000e-01 6.80574549e-01 6.80788809e-01] [5.00000000e-01 8.19425451e-01 1.80788809e-01] [5.00000000e-01 1.80574549e-01 8.19211191e-01] [5.00000000e-01 3.19425451e-01 3.19211191e-01]] cellpar = Cell([[8.529961295026775, -4.458162104770892e-36, 0.0], [3.5299606905545264e-36, 5.293691049100831, 0.0], [0.0, 0.0, 5.3027466139664785]]) forces = [[-4.83133503e-09 -3.26248899e-32 0.00000000e+00] [ 4.83133503e-09 -6.52497799e-32 0.00000000e+00] [-4.83133503e-09 -4.07811124e-32 0.00000000e+00] [ 4.83133503e-09 -1.63124450e-32 0.00000000e+00] [ 4.83133503e-09 -4.89373349e-32 -1.63403496e-32] [-4.83133503e-09 6.52497799e-32 0.00000000e+00] [ 4.83133503e-09 2.44686675e-32 0.00000000e+00] [-4.83133503e-09 3.26248899e-32 0.00000000e+00] [ 5.86189761e-47 8.79077067e-11 1.18503786e-10] [-5.86189761e-47 -8.79077067e-11 1.18503786e-10] [ 2.10279781e-31 8.79077067e-11 -1.18503786e-10] [-4.20559562e-31 -8.79077067e-11 -1.18503786e-10] [ 5.86189761e-47 8.79077067e-11 1.18503786e-10] [-5.86189761e-47 -8.79077067e-11 1.18503786e-10] [ 2.10279781e-31 8.79077067e-11 -1.18503786e-10] [-4.20559562e-31 -8.79077067e-11 -1.18503786e-10]] stress = [-1.39968596e-10 1.03100320e-10 -1.42616910e-11 0.00000000e+00 0.00000000e+00 5.45939859e-34] energy per atom = -5.148322125504408 =============================================== ==== 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 16:28:14 -59.634198 8.0566 BFGS: 1 16:28:14 -60.152238 8.2847 BFGS: 2 16:28:14 -60.736009 8.4900 BFGS: 3 16:28:14 -61.343514 8.5569 BFGS: 4 16:28:14 -62.082584 8.5287 BFGS: 5 16:28:14 -62.664982 8.3633 BFGS: 6 16:28:14 -63.172277 8.1279 BFGS: 7 16:28:15 -63.684286 7.8291 BFGS: 8 16:28:15 -64.198432 7.4663 BFGS: 9 16:28:15 -64.716088 7.0406 BFGS: 10 16:28:15 -65.239707 6.5393 BFGS: 11 16:28:15 -65.773839 5.9585 BFGS: 12 16:28:15 -66.329624 6.1718 BFGS: 13 16:28:15 -66.912242 6.4472 BFGS: 14 16:28:15 -67.535029 6.7189 BFGS: 15 16:28:15 -68.132277 6.9366 BFGS: 16 16:28:15 -68.697401 7.0883 BFGS: 17 16:28:15 -69.256141 7.1830 BFGS: 18 16:28:15 -69.825030 7.1991 BFGS: 19 16:28:15 -70.478394 7.1538 BFGS: 20 16:28:15 -71.310405 7.0387 BFGS: 21 16:28:15 -72.290555 6.7792 BFGS: 22 16:28:15 -73.223259 6.3481 BFGS: 23 16:28:15 -74.159756 5.5748 BFGS: 24 16:28:15 -75.215266 4.0759 BFGS: 25 16:28:15 -75.994544 2.0784 BFGS: 26 16:28:15 -76.361612 1.1550 BFGS: 27 16:28:15 -76.628741 1.0820 BFGS: 28 16:28:15 -76.791286 0.9894 BFGS: 29 16:28:15 -76.875121 0.8700 BFGS: 30 16:28:15 -76.907876 0.7472 BFGS: 31 16:28:15 -76.931422 0.6430 BFGS: 32 16:28:15 -76.962804 0.4982 BFGS: 33 16:28:15 -76.989122 0.3618 BFGS: 34 16:28:15 -77.009527 0.2479 BFGS: 35 16:28:15 -77.021796 0.1677 BFGS: 36 16:28:15 -77.027072 0.1762 BFGS: 37 16:28:15 -77.028512 0.1767 BFGS: 38 16:28:15 -77.029063 0.1743 BFGS: 39 16:28:15 -77.029932 0.1681 BFGS: 40 16:28:15 -77.031775 0.1516 BFGS: 41 16:28:15 -77.035509 0.1117 BFGS: 42 16:28:15 -77.040629 0.0662 BFGS: 43 16:28:15 -77.044338 0.0378 BFGS: 44 16:28:15 -77.045442 0.0245 BFGS: 45 16:28:15 -77.045560 0.0269 BFGS: 46 16:28:15 -77.045571 0.0276 BFGS: 47 16:28:15 -77.045580 0.0281 BFGS: 48 16:28:15 -77.045588 0.0282 BFGS: 49 16:28:15 -77.045615 0.0275 BFGS: 50 16:28:15 -77.045663 0.0251 BFGS: 51 16:28:15 -77.045734 0.0194 BFGS: 52 16:28:15 -77.045785 0.0134 BFGS: 53 16:28:15 -77.045800 0.0111 BFGS: 54 16:28:15 -77.045801 0.0112 BFGS: 55 16:28:15 -77.045802 0.0113 BFGS: 56 16:28:15 -77.045802 0.0115 BFGS: 57 16:28:15 -77.045802 0.0116 BFGS: 58 16:28:15 -77.045802 0.0117 BFGS: 59 16:28:15 -77.045803 0.0118 BFGS: 60 16:28:15 -77.045806 0.0117 BFGS: 61 16:28:15 -77.045811 0.0108 BFGS: 62 16:28:15 -77.045822 0.0082 BFGS: 63 16:28:15 -77.045834 0.0042 BFGS: 64 16:28:15 -77.045842 0.0014 BFGS: 65 16:28:15 -77.045843 0.0003 BFGS: 66 16:28:15 -77.045843 0.0001 BFGS: 67 16:28:15 -77.045843 0.0000 BFGS: 68 16:28:15 -77.045843 0.0000 BFGS: 69 16:28:15 -77.045843 0.0000 Minimization converged after 69 steps. Maximum force component: 3.664892654677819e-09 eV/Angstrom Maximum stress component: 3.135254694786508e-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 6.26443719e-35 0.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 8.99510958e-33 5.00000000e-01] [7.50000000e-01 0.00000000e+00 9.87409515e-37] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 9.40381131e-38] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [3.61905539e-36 1.88616900e-10 7.50000000e-01] [2.28825358e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [0.00000000e+00 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [5.00000000e-01 1.88616900e-10 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[9.210629972161131, 8.165505910070848e-36, 0.0], [-1.0966560163637132e-36, 5.142948549358913, 0.0], [0.0, 0.0, 5.317759694007277]]) forces = [[-3.45136550e-09 -6.33917351e-32 0.00000000e+00] [ 3.45136550e-09 -1.26783470e-31 -4.91598366e-32] [-3.45136550e-09 3.16958676e-32 0.00000000e+00] [ 3.45136550e-09 -1.26783470e-31 -3.27732244e-32] [ 3.45136550e-09 3.05974135e-45 0.00000000e+00] [-3.45136550e-09 7.92396689e-32 0.00000000e+00] [ 3.45136550e-09 -3.16958676e-32 0.00000000e+00] [-3.45136550e-09 1.26783470e-31 3.27732244e-32] [ 1.25664682e-46 -5.89325173e-10 3.66489265e-09] [ 1.13529780e-31 5.89325173e-10 3.66489265e-09] [ 2.27059559e-31 -5.89325173e-10 -3.66489265e-09] [-1.25664682e-46 5.89325173e-10 -3.66489265e-09] [-1.13529780e-31 -5.89325173e-10 3.66489265e-09] [-1.25664682e-46 5.89325173e-10 3.66489265e-09] [ 2.27059559e-31 -5.89325173e-10 -3.66489265e-09] [-1.25664682e-46 5.89325173e-10 -3.66489265e-09]] stress = [-3.13525469e-10 2.08520427e-10 -2.67111944e-10 0.00000000e+00 0.00000000e+00 -8.07174163e-47] energy per atom = -4.8153651955687655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 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.