element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 15:02:57 -0.193455 0.002463 BFGS: 1 15:02:58 -0.193457 0.002464 BFGS: 2 15:02:58 -0.194611 0.002765 BFGS: 3 15:02:58 -0.194649 0.002786 BFGS: 4 15:02:59 -0.194650 0.002788 BFGS: 5 15:02:59 -0.194651 0.002789 BFGS: 6 15:02:59 -0.194658 0.002791 BFGS: 7 15:02:59 -0.194671 0.002791 BFGS: 8 15:03:00 -0.194705 0.002786 BFGS: 9 15:03:00 -0.194777 0.002766 BFGS: 10 15:03:00 -0.195127 0.002735 BFGS: 11 15:03:00 -0.195285 0.002659 BFGS: 12 15:03:01 -0.195388 0.002617 BFGS: 13 15:03:01 -0.195409 0.002611 BFGS: 14 15:03:01 -0.195410 0.002615 BFGS: 15 15:03:01 -0.195411 0.002622 BFGS: 16 15:03:02 -0.195419 0.002628 BFGS: 17 15:03:02 -0.195437 0.002630 BFGS: 18 15:03:02 -0.195480 0.002615 BFGS: 19 15:03:02 -0.195573 0.002554 BFGS: 20 15:03:03 -0.195722 0.002417 BFGS: 21 15:03:03 -0.195846 0.002237 BFGS: 22 15:03:03 -0.195869 0.002191 BFGS: 23 15:03:03 -0.195872 0.002204 BFGS: 24 15:03:04 -0.195872 0.002208 BFGS: 25 15:03:04 -0.195875 0.002222 BFGS: 26 15:03:04 -0.195881 0.002234 BFGS: 27 15:03:04 -0.195902 0.002244 BFGS: 28 15:03:05 -0.195953 0.002233 BFGS: 29 15:03:05 -0.196072 0.002143 BFGS: 30 15:03:05 -0.196248 0.002057 BFGS: 31 15:03:05 -0.196421 0.002196 BFGS: 32 15:03:06 -0.196586 0.002063 BFGS: 33 15:03:06 -0.196733 0.001710 BFGS: 34 15:03:06 -0.196848 0.001304 BFGS: 35 15:03:06 -0.196907 0.001692 BFGS: 36 15:03:06 -0.196906 0.001664 BFGS: 37 15:03:06 -0.196905 0.001631 BFGS: 38 15:03:07 -0.196905 0.001612 BFGS: 39 15:03:07 -0.196910 0.001544 BFGS: 40 15:03:07 -0.196919 0.001438 BFGS: 41 15:03:07 -0.196949 0.001211 BFGS: 42 15:03:07 -0.197015 0.001037 BFGS: 43 15:03:07 -0.197141 0.001188 BFGS: 44 15:03:07 -0.197241 0.000950 BFGS: 45 15:03:08 -0.197312 0.000463 BFGS: 46 15:03:08 -0.197334 0.000457 BFGS: 47 15:03:08 -0.197333 0.000456 BFGS: 48 15:03:08 -0.197333 0.000455 BFGS: 49 15:03:08 -0.197333 0.000455 BFGS: 50 15:03:09 -0.197332 0.000454 BFGS: 51 15:03:09 -0.197332 0.000452 BFGS: 52 15:03:09 -0.197333 0.000448 BFGS: 53 15:03:09 -0.197336 0.000442 BFGS: 54 15:03:09 -0.197339 0.000432 BFGS: 55 15:03:10 -0.197349 0.000420 BFGS: 56 15:03:10 -0.197358 0.000415 BFGS: 57 15:03:10 -0.197362 0.000418 BFGS: 58 15:03:10 -0.197363 0.000421 BFGS: 59 15:03:10 -0.197363 0.000421 BFGS: 60 15:03:10 -0.197363 0.000422 BFGS: 61 15:03:11 -0.197363 0.000422 BFGS: 62 15:03:11 -0.197363 0.000422 BFGS: 63 15:03:11 -0.197362 0.000421 BFGS: 64 15:03:11 -0.197363 0.000417 BFGS: 65 15:03:11 -0.197364 0.000402 BFGS: 66 15:03:12 -0.197369 0.000373 BFGS: 67 15:03:12 -0.197371 0.000340 BFGS: 68 15:03:12 -0.197371 0.000324 BFGS: 69 15:03:12 -0.197371 0.000325 BFGS: 70 15:03:12 -0.197372 0.000326 BFGS: 71 15:03:13 -0.197372 0.000327 BFGS: 72 15:03:13 -0.197372 0.000329 BFGS: 73 15:03:13 -0.197372 0.000331 BFGS: 74 15:03:13 -0.197372 0.000333 BFGS: 75 15:03:13 -0.197373 0.000333 BFGS: 76 15:03:14 -0.197373 0.000327 BFGS: 77 15:03:14 -0.197374 0.000300 BFGS: 78 15:03:14 -0.197373 0.000230 BFGS: 79 15:03:14 -0.197374 0.000120 BFGS: 80 15:03:14 -0.197374 0.000077 BFGS: 81 15:03:15 -0.197375 0.000042 BFGS: 82 15:03:15 -0.197375 0.000033 BFGS: 83 15:03:15 -0.197375 0.000034 BFGS: 84 15:03:15 -0.197375 0.000035 BFGS: 85 15:03:15 -0.197375 0.000037 BFGS: 86 15:03:16 -0.197375 0.000039 BFGS: 87 15:03:16 -0.197375 0.000042 BFGS: 88 15:03:16 -0.197375 0.000048 BFGS: 89 15:03:16 -0.197375 0.000054 BFGS: 90 15:03:17 -0.197375 0.000060 BFGS: 91 15:03:17 -0.197375 0.000057 BFGS: 92 15:03:17 -0.197375 0.000038 BFGS: 93 15:03:17 -0.197375 0.000012 BFGS: 94 15:03:17 -0.197375 0.000002 BFGS: 95 15:03:18 -0.197375 0.000000 BFGS: 96 15:03:18 -0.197375 0.000000 BFGS: 97 15:03:18 -0.197375 0.000000 Minimization converged after 97 steps. Maximum force component: 1.9006446732784752e-10 eV/Angstrom Maximum stress component: 4.538348257994018e-11 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', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.97549016e-01 5.97549016e-01 0.00000000e+00] [4.02450984e-01 4.02450984e-01 1.03065682e-32] [9.02450984e-01 9.75490164e-02 5.00000000e-01] [9.75490164e-02 9.02450984e-01 5.00000000e-01] [6.76558217e-02 7.34048145e-01 8.30251324e-33] [9.32344178e-01 2.65951855e-01 0.00000000e+00] [7.65951855e-01 5.67655822e-01 5.00000000e-01] [2.34048145e-01 4.32344178e-01 5.00000000e-01] [4.32344178e-01 2.34048145e-01 5.00000000e-01] [5.67655822e-01 7.65951855e-01 5.00000000e-01] [7.34048145e-01 6.76558217e-02 0.00000000e+00] [2.65951855e-01 9.32344178e-01 2.29034848e-33] [8.66061610e-01 5.39325495e-01 1.71776136e-33] [1.33938390e-01 4.60674505e-01 0.00000000e+00] [9.60674505e-01 3.66061610e-01 5.00000000e-01] [3.93254949e-02 6.33938390e-01 5.00000000e-01] [6.33938390e-01 3.93254949e-02 5.00000000e-01] [3.66061610e-01 9.60674505e-01 5.00000000e-01] [5.39325495e-01 8.66061610e-01 0.00000000e+00] [4.60674505e-01 1.33938390e-01 4.58069696e-33] [8.19500042e-01 8.19500042e-01 2.50372544e-01] [1.80499958e-01 1.80499958e-01 2.50372544e-01] [6.80499958e-01 3.19500042e-01 7.50372544e-01] [3.19500042e-01 6.80499958e-01 7.50372544e-01] [6.80499958e-01 3.19500042e-01 2.49627456e-01] [3.19500042e-01 6.80499958e-01 2.49627456e-01] [8.19500042e-01 8.19500042e-01 7.49627456e-01] [1.80499958e-01 1.80499958e-01 7.49627456e-01]] cellpar = Cell([[10.103206090620906, 2.719806795813811e-38, -1.409865475581472e-31], [-1.69309541214271e-37, 10.103206090620905, 1.769516591769555e-17], [1.0237630414781621e-31, 9.167100281567284e-18, 5.381692676544966]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.66618976e-11 -1.66618976e-11 -2.91823249e-29] [ 1.66618976e-11 1.66618976e-11 2.91823249e-29] [ 1.66618976e-11 -1.66618976e-11 -2.91823249e-29] [-1.66618976e-11 1.66618976e-11 2.91823249e-29] [ 1.47078308e-10 -2.65766002e-11 -4.65475973e-29] [-1.47078308e-10 2.65766002e-11 4.65470790e-29] [ 2.65766002e-11 1.47078308e-10 2.57599447e-28] [-2.65766002e-11 -1.47078308e-10 -2.57598669e-28] [-1.47078308e-10 -2.65766002e-11 -4.65473382e-29] [ 1.47078308e-10 2.65766002e-11 4.65475973e-29] [-2.65766002e-11 1.47078308e-10 2.57598669e-28] [ 2.65766002e-11 -1.47078308e-10 -2.57599447e-28] [-3.95994229e-11 -6.70474061e-11 -1.17429553e-28] [ 3.95994229e-11 6.70474061e-11 1.17429553e-28] [ 6.70474061e-11 -3.95994229e-11 -6.93560393e-29] [-6.70474061e-11 3.95994229e-11 6.93560393e-29] [ 3.95994229e-11 -6.70474061e-11 -1.17429553e-28] [-3.95994229e-11 6.70474061e-11 1.17429553e-28] [-6.70474061e-11 -3.95994229e-11 -6.93560393e-29] [ 6.70474061e-11 3.95994229e-11 6.93560393e-29] [ 1.90064467e-10 1.90064467e-10 1.98416492e-11] [-1.90064467e-10 -1.90064467e-10 1.98416492e-11] [-1.90064467e-10 1.90064467e-10 1.98416492e-11] [ 1.90064467e-10 -1.90064467e-10 1.98416492e-11] [-1.90064467e-10 1.90064467e-10 -1.98416492e-11] [ 1.90064467e-10 -1.90064467e-10 -1.98416492e-11] [ 1.90064467e-10 1.90064467e-10 -1.98416492e-11] [-1.90064467e-10 -1.90064467e-10 -1.98416492e-11]] stress = [-2.83338703e-12 -2.83338703e-12 4.53834826e-11 5.65846727e-27 4.42764391e-37 5.55808708e-53] energy per atom = -0.006579150104307735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0