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 16:38:30 -48.148218 22.608671 BFGS: 1 16:38:30 -50.924368 21.502915 BFGS: 2 16:38:31 -53.523512 20.878224 BFGS: 3 16:38:31 -55.983501 20.244047 BFGS: 4 16:38:31 -58.269085 19.471740 BFGS: 5 16:38:31 -60.480210 18.660505 BFGS: 6 16:38:31 -62.677023 17.841156 BFGS: 7 16:38:31 -64.871487 16.927334 BFGS: 8 16:38:31 -67.056966 15.855441 BFGS: 9 16:38:31 -69.130619 14.641275 BFGS: 10 16:38:31 -70.878525 13.452706 BFGS: 11 16:38:31 -72.340552 12.664686 BFGS: 12 16:38:31 -73.587034 12.258195 BFGS: 13 16:38:31 -74.675167 11.760320 BFGS: 14 16:38:31 -75.642151 11.163373 BFGS: 15 16:38:31 -76.510332 10.464193 BFGS: 16 16:38:31 -77.292574 9.663588 BFGS: 17 16:38:31 -77.996579 8.765518 BFGS: 18 16:38:31 -78.630394 7.777871 BFGS: 19 16:38:31 -79.194516 6.705647 BFGS: 20 16:38:31 -79.687295 5.556452 BFGS: 21 16:38:31 -80.120235 4.846170 BFGS: 22 16:38:31 -80.482424 4.151419 BFGS: 23 16:38:31 -80.783558 3.544697 BFGS: 24 16:38:31 -81.030035 3.163651 BFGS: 25 16:38:31 -81.229613 2.847871 BFGS: 26 16:38:31 -81.390991 2.529939 BFGS: 27 16:38:31 -81.529690 2.211828 BFGS: 28 16:38:31 -81.647941 1.924488 BFGS: 29 16:38:31 -81.751965 1.661821 BFGS: 30 16:38:31 -81.842174 1.414608 BFGS: 31 16:38:31 -81.919888 1.182520 BFGS: 32 16:38:31 -81.986078 1.043812 BFGS: 33 16:38:31 -82.041896 0.965291 BFGS: 34 16:38:31 -82.088642 0.881977 BFGS: 35 16:38:31 -82.125840 0.793169 BFGS: 36 16:38:31 -82.153223 0.696737 BFGS: 37 16:38:31 -82.170912 0.587369 BFGS: 38 16:38:31 -82.179663 0.516173 BFGS: 39 16:38:31 -82.193014 0.494365 BFGS: 40 16:38:31 -82.220289 0.503015 BFGS: 41 16:38:31 -82.245597 0.400343 BFGS: 42 16:38:31 -82.262169 0.278337 BFGS: 43 16:38:31 -82.275343 0.287893 BFGS: 44 16:38:31 -82.287009 0.299287 BFGS: 45 16:38:31 -82.299819 0.293237 BFGS: 46 16:38:31 -82.317103 0.272969 BFGS: 47 16:38:31 -82.336388 0.226670 BFGS: 48 16:38:31 -82.353352 0.154593 BFGS: 49 16:38:31 -82.361183 0.140038 BFGS: 50 16:38:31 -82.363292 0.130414 BFGS: 51 16:38:32 -82.364911 0.113823 BFGS: 52 16:38:32 -82.366808 0.090630 BFGS: 53 16:38:32 -82.368905 0.069083 BFGS: 54 16:38:32 -82.370049 0.059127 BFGS: 55 16:38:32 -82.370498 0.049750 BFGS: 56 16:38:32 -82.370849 0.048992 BFGS: 57 16:38:32 -82.371498 0.046319 BFGS: 58 16:38:32 -82.372276 0.037606 BFGS: 59 16:38:32 -82.372792 0.026434 BFGS: 60 16:38:33 -82.372925 0.021044 BFGS: 61 16:38:33 -82.372947 0.019846 BFGS: 62 16:38:33 -82.372967 0.018634 BFGS: 63 16:38:33 -82.373013 0.015015 BFGS: 64 16:38:33 -82.373077 0.011171 BFGS: 65 16:38:33 -82.373133 0.005674 BFGS: 66 16:38:33 -82.373152 0.001901 BFGS: 67 16:38:33 -82.373154 0.000306 BFGS: 68 16:38:33 -82.373154 0.000031 BFGS: 69 16:38:33 -82.373154 0.000002 BFGS: 70 16:38:33 -82.373154 0.000000 BFGS: 71 16:38:33 -82.373154 0.000000 Minimization converged after 71 steps. Maximum force component: 4.831339335867846e-09 eV/Angstrom Maximum stress component: 1.3996887042562732e-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 0.00000000e+00 0.00000000e+00] [2.22873469e-01 5.00000000e-01 5.00000000e-01] [2.77126531e-01 5.00000000e-01 0.00000000e+00] [7.22873469e-01 0.00000000e+00 5.00000000e-01] [2.22873469e-01 4.30818689e-35 0.00000000e+00] [7.77126531e-01 5.00000000e-01 5.00000000e-01] [7.22873469e-01 5.00000000e-01 0.00000000e+00] [2.77126531e-01 4.81365869e-35 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, 2.5161677565139872e-36, 0.0], [-1.586551332390811e-36, 5.293691049100831, 0.0], [0.0, 0.0, 5.3027466139664785]]) forces = [[-4.83133934e-09 -1.42514835e-45 3.26806992e-32] [ 4.83133934e-09 6.52497799e-32 0.00000000e+00] [-4.83133934e-09 -1.42514835e-45 0.00000000e+00] [ 4.83133934e-09 6.52497799e-32 0.00000000e+00] [ 4.83133934e-09 -3.26248899e-32 9.80420975e-32] [-4.83133934e-09 8.15622249e-32 0.00000000e+00] [ 4.83133934e-09 -6.52497799e-32 1.30722797e-31] [-4.83133934e-09 4.89373349e-32 0.00000000e+00] [ 2.10279781e-31 8.78946122e-11 1.18499123e-10] [ 2.10279781e-31 -8.78946122e-11 1.18499123e-10] [-2.10279781e-31 8.78946122e-11 -1.18499123e-10] [ 2.63425487e-47 -8.78946122e-11 -1.18499123e-10] [ 1.05139890e-31 8.78946122e-11 1.18499123e-10] [ 2.10279781e-31 -8.78946122e-11 1.18499123e-10] [-2.10279781e-31 8.78946122e-11 -1.18499123e-10] [ 1.05139890e-31 -8.78946122e-11 -1.18499123e-10]] stress = [-1.39968870e-10 1.03100179e-10 -1.42618598e-11 0.00000000e+00 0.00000000e+00 5.45939859e-34] energy per atom = -5.148322125504403 =============================================== ==== 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 16:38:37 -59.634198 8.056633 BFGS: 1 16:38:37 -60.152238 8.284739 BFGS: 2 16:38:37 -60.736009 8.490017 BFGS: 3 16:38:37 -61.343514 8.556879 BFGS: 4 16:38:37 -62.082584 8.528655 BFGS: 5 16:38:37 -62.664982 8.363253 BFGS: 6 16:38:37 -63.172277 8.127942 BFGS: 7 16:38:37 -63.684286 7.829073 BFGS: 8 16:38:38 -64.198432 7.466269 BFGS: 9 16:38:38 -64.716088 7.040575 BFGS: 10 16:38:38 -65.239707 6.539303 BFGS: 11 16:38:38 -65.773839 5.958504 BFGS: 12 16:38:38 -66.329624 6.171810 BFGS: 13 16:38:38 -66.912242 6.447197 BFGS: 14 16:38:38 -67.535029 6.718856 BFGS: 15 16:38:38 -68.132277 6.936558 BFGS: 16 16:38:38 -68.697401 7.088282 BFGS: 17 16:38:38 -69.256141 7.183025 BFGS: 18 16:38:38 -69.825030 7.199064 BFGS: 19 16:38:38 -70.478394 7.153840 BFGS: 20 16:38:38 -71.310405 7.038657 BFGS: 21 16:38:38 -72.290555 6.779219 BFGS: 22 16:38:38 -73.223259 6.348144 BFGS: 23 16:38:38 -74.159756 5.574775 BFGS: 24 16:38:38 -75.215266 4.075945 BFGS: 25 16:38:38 -75.994544 2.078414 BFGS: 26 16:38:38 -76.361612 1.154963 BFGS: 27 16:38:38 -76.628741 1.082024 BFGS: 28 16:38:38 -76.791286 0.989414 BFGS: 29 16:38:39 -76.875121 0.870035 BFGS: 30 16:38:39 -76.907876 0.747220 BFGS: 31 16:38:39 -76.931422 0.642995 BFGS: 32 16:38:39 -76.962804 0.498194 BFGS: 33 16:38:39 -76.989122 0.361822 BFGS: 34 16:38:39 -77.009527 0.247916 BFGS: 35 16:38:39 -77.021796 0.167668 BFGS: 36 16:38:39 -77.027072 0.176200 BFGS: 37 16:38:39 -77.028512 0.176696 BFGS: 38 16:38:39 -77.029063 0.174294 BFGS: 39 16:38:39 -77.029932 0.168116 BFGS: 40 16:38:40 -77.031775 0.151576 BFGS: 41 16:38:40 -77.035509 0.111677 BFGS: 42 16:38:40 -77.040629 0.066213 BFGS: 43 16:38:40 -77.044338 0.037761 BFGS: 44 16:38:40 -77.045442 0.024462 BFGS: 45 16:38:40 -77.045560 0.026912 BFGS: 46 16:38:40 -77.045571 0.027590 BFGS: 47 16:38:40 -77.045580 0.028131 BFGS: 48 16:38:40 -77.045588 0.028201 BFGS: 49 16:38:40 -77.045615 0.027525 BFGS: 50 16:38:40 -77.045663 0.025061 BFGS: 51 16:38:40 -77.045734 0.019416 BFGS: 52 16:38:40 -77.045785 0.013428 BFGS: 53 16:38:40 -77.045800 0.011106 BFGS: 54 16:38:40 -77.045801 0.011165 BFGS: 55 16:38:40 -77.045802 0.011316 BFGS: 56 16:38:40 -77.045802 0.011543 BFGS: 57 16:38:40 -77.045802 0.011568 BFGS: 58 16:38:40 -77.045802 0.011742 BFGS: 59 16:38:40 -77.045803 0.011827 BFGS: 60 16:38:40 -77.045806 0.011682 BFGS: 61 16:38:41 -77.045811 0.010781 BFGS: 62 16:38:41 -77.045822 0.008168 BFGS: 63 16:38:41 -77.045834 0.004248 BFGS: 64 16:38:41 -77.045842 0.001372 BFGS: 65 16:38:41 -77.045843 0.000268 BFGS: 66 16:38:41 -77.045843 0.000070 BFGS: 67 16:38:41 -77.045843 0.000005 BFGS: 68 16:38:41 -77.045843 0.000000 BFGS: 69 16:38:41 -77.045843 0.000000 Minimization converged after 69 steps. Maximum force component: 3.6649101980094155e-09 eV/Angstrom Maximum stress component: 3.1352461775040966e-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 1.66935810e-35 7.70647301e-34] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 7.71039071e-34] [2.50000000e-01 1.08069624e-34 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 0.00000000e+00 5.00000000e-01] [2.53908095e-33 1.88613569e-10 7.50000000e-01] [8.73151856e-34 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 1.88613569e-10 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[9.210629972161133, 1.7230008277602353e-36, 0.0], [-1.9471595807479966e-36, 5.142948549358911, 0.0], [0.0, 0.0, 5.317759694007276]]) forces = [[-3.45135465e-09 -6.45633029e-46 0.00000000e+00] [ 3.45135465e-09 -3.16958676e-32 1.31092898e-31] [-3.45135465e-09 -6.45633029e-46 0.00000000e+00] [ 3.45135465e-09 -1.58479338e-32 6.55464488e-32] [ 3.45135465e-09 1.58479338e-32 0.00000000e+00] [-3.45135465e-09 -6.45633029e-46 0.00000000e+00] [ 3.45135465e-09 3.16958676e-32 0.00000000e+00] [-3.45135465e-09 -6.45633029e-46 0.00000000e+00] [-2.27059559e-31 -5.89326725e-10 3.66491020e-09] [ 2.27059559e-31 5.89326725e-10 3.66491020e-09] [ 2.23123597e-46 -5.89326725e-10 -3.66491020e-09] [-2.23123597e-46 5.89326725e-10 -3.66491020e-09] [-2.27059559e-31 -5.89326725e-10 3.66491020e-09] [ 2.27059559e-31 5.89326725e-10 3.66491020e-09] [ 2.23123597e-46 -5.89326725e-10 -3.66491020e-09] [-2.23123597e-46 5.89326725e-10 -3.66491020e-09]] stress = [-3.13524618e-10 2.08521595e-10 -2.67111364e-10 0.00000000e+00 0.00000000e+00 5.20413963e-34] energy per atom = -4.815365195568775 =============================================== 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.