element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 17:46:30 -167.751166 1.046392 BFGS: 1 17:46:31 -167.923127 1.015876 BFGS: 2 17:46:31 -168.324775 0.931508 BFGS: 3 17:46:32 -168.558171 0.851090 BFGS: 4 17:46:33 -168.707797 0.748027 BFGS: 5 17:46:33 -168.831911 0.738180 BFGS: 6 17:46:34 -168.950576 0.726129 BFGS: 7 17:46:35 -169.063027 0.615527 BFGS: 8 17:46:36 -169.158638 0.393839 BFGS: 9 17:46:37 -169.211353 0.318813 BFGS: 10 17:46:37 -169.228974 0.252257 BFGS: 11 17:46:38 -169.246027 0.186070 BFGS: 12 17:46:39 -169.256759 0.160887 BFGS: 13 17:46:40 -169.267366 0.141993 BFGS: 14 17:46:41 -169.272472 0.142565 BFGS: 15 17:46:41 -169.276084 0.105676 BFGS: 16 17:46:42 -169.279255 0.100997 BFGS: 17 17:46:43 -169.282278 0.090377 BFGS: 18 17:46:43 -169.284560 0.079510 BFGS: 19 17:46:44 -169.287036 0.100083 BFGS: 20 17:46:44 -169.291295 0.112213 BFGS: 21 17:46:44 -169.299298 0.168677 BFGS: 22 17:46:45 -169.312717 0.232010 BFGS: 23 17:46:46 -169.328692 0.275321 BFGS: 24 17:46:47 -169.350025 0.315876 BFGS: 25 17:46:47 -169.381586 0.402305 BFGS: 26 17:46:48 -169.420156 0.448034 BFGS: 27 17:46:48 -169.473190 0.418997 BFGS: 28 17:46:49 -169.527494 0.289661 BFGS: 29 17:46:49 -169.556878 0.281595 BFGS: 30 17:46:49 -169.582550 0.227626 BFGS: 31 17:46:50 -169.595073 0.160325 BFGS: 32 17:46:51 -169.605839 0.162169 BFGS: 33 17:46:51 -169.617839 0.156823 BFGS: 34 17:46:52 -169.626957 0.128210 BFGS: 35 17:46:53 -169.632486 0.129309 BFGS: 36 17:46:53 -169.637258 0.112956 BFGS: 37 17:46:54 -169.642193 0.099959 BFGS: 38 17:46:55 -169.645724 0.081887 BFGS: 39 17:46:55 -169.647188 0.059111 BFGS: 40 17:46:56 -169.647778 0.047624 BFGS: 41 17:46:57 -169.648146 0.039256 BFGS: 42 17:46:57 -169.648381 0.033537 BFGS: 43 17:46:58 -169.648525 0.030215 BFGS: 44 17:46:59 -169.648676 0.026781 BFGS: 45 17:46:59 -169.648918 0.022861 BFGS: 46 17:47:00 -169.649229 0.023350 BFGS: 47 17:47:00 -169.649488 0.019086 BFGS: 48 17:47:01 -169.649634 0.017052 BFGS: 49 17:47:02 -169.649732 0.017830 BFGS: 50 17:47:02 -169.649831 0.013640 BFGS: 51 17:47:03 -169.649913 0.012264 BFGS: 52 17:47:03 -169.649957 0.011021 BFGS: 53 17:47:04 -169.649982 0.008894 BFGS: 54 17:47:05 -169.650012 0.009694 BFGS: 55 17:47:05 -169.650050 0.008888 BFGS: 56 17:47:06 -169.650081 0.005516 BFGS: 57 17:47:07 -169.650094 0.004106 BFGS: 58 17:47:07 -169.650098 0.002660 BFGS: 59 17:47:08 -169.650100 0.001838 BFGS: 60 17:47:08 -169.650101 0.001585 BFGS: 61 17:47:09 -169.650102 0.001474 BFGS: 62 17:47:10 -169.650102 0.000996 BFGS: 63 17:47:10 -169.650103 0.000727 BFGS: 64 17:47:11 -169.650103 0.000492 BFGS: 65 17:47:11 -169.650103 0.000458 BFGS: 66 17:47:12 -169.650103 0.000415 BFGS: 67 17:47:13 -169.650103 0.000279 BFGS: 68 17:47:13 -169.650103 0.000152 BFGS: 69 17:47:14 -169.650103 0.000120 BFGS: 70 17:47:14 -169.650103 0.000090 BFGS: 71 17:47:15 -169.650103 0.000057 BFGS: 72 17:47:15 -169.650103 0.000055 BFGS: 73 17:47:15 -169.650103 0.000056 BFGS: 74 17:47:16 -169.650103 0.000045 BFGS: 75 17:47:16 -169.650103 0.000030 BFGS: 76 17:47:16 -169.650103 0.000023 BFGS: 77 17:47:16 -169.650103 0.000020 BFGS: 78 17:47:17 -169.650103 0.000020 BFGS: 79 17:47:17 -169.650103 0.000014 BFGS: 80 17:47:17 -169.650103 0.000005 BFGS: 81 17:47:18 -169.650103 0.000001 BFGS: 82 17:47:18 -169.650103 0.000000 BFGS: 83 17:47:18 -169.650103 0.000000 BFGS: 84 17:47:19 -169.650103 0.000000 Minimization converged after 84 steps. Maximum force component: 3.528954101161832e-09 eV/Angstrom Maximum stress component: 7.939113198683601e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0. 0.5 0.75 ] [0.5 0. 0.25 ] [0.73367291 0.86057168 0.25 ] [0.26632709 0.13942832 0.25 ] [0.86057168 0.26632709 0.75 ] [0.13942832 0.73367291 0.75 ] [0.29985614 0.79526216 0.25 ] [0.70014386 0.20473784 0.25 ] [0.79526216 0.70014386 0.75 ] [0.20473784 0.29985614 0.75 ] [0.99242672 0.17576122 0.25 ] [0.00757328 0.82423878 0.25 ] [0.17576122 0.00757328 0.75 ] [0.82423878 0.99242672 0.75 ] [0.44892314 0.36185842 0.25 ] [0.55107686 0.63814158 0.25 ] [0.36185842 0.55107686 0.75 ] [0.63814158 0.44892314 0.75 ] [0.16969311 0.50092717 0.25 ] [0.83030689 0.49907283 0.25 ] [0.50092717 0.83030689 0.75 ] [0.49907283 0.16969311 0.75 ]] cellpar = Cell([[9.466598123354869, -1.995877926136191e-18, -1.8293719559920022e-35], [1.9958779261361935e-18, 9.466598123354865, -4.890713649681183e-18], [9.822274994762506e-36, -2.5899510932694528e-18, 4.617514773830342]]) forces = [[-4.66739323e-31 -2.99795086e-28 5.34492038e-10] [ 4.66739323e-31 2.99795086e-28 -5.34492038e-10] [-3.36237998e-09 3.32950265e-11 1.93698153e-09] [ 3.36237998e-09 -3.32950265e-11 1.93698153e-09] [ 3.32950265e-11 3.36237998e-09 -1.93698153e-09] [-3.32950265e-11 -3.36237998e-09 -1.93698153e-09] [-1.82846608e-09 -7.09295799e-10 5.01239635e-10] [ 1.82846608e-09 7.09295799e-10 5.01239635e-10] [-7.09295799e-10 1.82846608e-09 -5.01239635e-10] [ 7.09295799e-10 -1.82846608e-09 -5.01239635e-10] [-3.52895410e-09 5.31001021e-10 2.35863738e-09] [ 3.52895410e-09 -5.31001021e-10 2.35863738e-09] [ 5.31001021e-10 3.52895410e-09 -2.35863738e-09] [-5.31001021e-10 -3.52895410e-09 -2.35863738e-09] [-1.51495745e-09 -2.84307191e-09 -3.64120912e-10] [ 1.51495745e-09 2.84307191e-09 -3.64120912e-10] [-2.84307191e-09 1.51495745e-09 3.64120912e-10] [ 2.84307191e-09 -1.51495745e-09 3.64120912e-10] [ 6.30055104e-10 5.33217269e-10 -4.85467846e-10] [-6.30055104e-10 -5.33217269e-10 -4.85467846e-10] [ 5.33217269e-10 -6.30055104e-10 4.85467846e-10] [-5.33217269e-10 6.30055104e-10 4.85467846e-10]] stress = [ 4.53056767e-12 4.53056767e-12 7.93911320e-12 -1.73280568e-29 5.63959895e-34 6.06647578e-48] energy per atom = -7.711368319676716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.