element(s): ['Nb', 'Ni'] AFLOW prototype label: A7B6_hR13_166_a3c_h Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9331482', '5.4599641', '0.83591575', '0.65367908', '0.54882824', '0.90895686', '0.41748943'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.83591575] [0. 0. 0.65367908] [0. 0. 0.54882824] [0.49715581 0.50284419 0.41180105]] spacegroup = 166 cell = [[4.9331, 0, 0], [-2.46655, 4.272189919409, 0], [0, 0, 26.9348]] ========================================= Step Time Energy fmax BFGS: 0 12:27:35 -857.949745 168.565370 BFGS: 1 12:27:36 -895.213643 91.381438 BFGS: 2 12:27:36 -914.489722 81.974645 BFGS: 3 12:27:37 -925.391181 79.840529 BFGS: 4 12:27:38 -935.884956 77.141394 BFGS: 5 12:27:38 -946.587292 74.665895 BFGS: 6 12:27:39 -956.550452 72.289225 BFGS: 7 12:27:40 -966.193569 69.902391 BFGS: 8 12:27:40 -975.375535 67.839241 BFGS: 9 12:27:41 -984.359320 65.426256 BFGS: 10 12:27:42 -992.916446 63.446186 BFGS: 11 12:27:43 -1001.200515 61.361062 BFGS: 12 12:27:43 -1009.170548 59.389228 BFGS: 13 12:27:44 -1016.860077 57.454912 BFGS: 14 12:27:45 -1024.277184 55.575219 BFGS: 15 12:27:46 -1031.433166 53.742503 BFGS: 16 12:27:47 -1038.335252 51.957967 BFGS: 17 12:27:47 -1044.995064 50.256306 BFGS: 18 12:27:48 -1051.437990 48.557650 BFGS: 19 12:27:49 -1057.655100 46.899133 BFGS: 20 12:27:50 -1063.653354 45.269019 BFGS: 21 12:27:50 -1069.438644 43.675169 BFGS: 22 12:27:51 -1075.009364 42.119578 BFGS: 23 12:27:52 -1080.379284 40.596475 BFGS: 24 12:27:53 -1085.552350 39.105549 BFGS: 25 12:27:54 -1090.533168 37.646114 BFGS: 26 12:27:54 -1095.326743 36.229674 BFGS: 27 12:27:55 -1099.936197 34.830970 BFGS: 28 12:27:56 -1104.368226 33.461115 BFGS: 29 12:27:57 -1108.622946 32.121411 BFGS: 30 12:27:57 -1112.707611 30.815850 BFGS: 31 12:27:58 -1116.626360 29.528042 BFGS: 32 12:27:59 -1120.381600 28.270531 BFGS: 33 12:27:59 -1123.974724 27.035949 BFGS: 34 12:28:00 -1127.411592 25.824442 BFGS: 35 12:28:01 -1130.695032 24.643727 BFGS: 36 12:28:02 -1133.828779 23.482275 BFGS: 37 12:28:02 -1136.812685 22.341284 BFGS: 38 12:28:03 -1139.651622 21.225963 BFGS: 39 12:28:04 -1142.348638 20.136708 BFGS: 40 12:28:05 -1144.907125 19.058504 BFGS: 41 12:28:05 -1147.327850 18.000694 BFGS: 42 12:28:06 -1149.614223 16.967270 BFGS: 43 12:28:07 -1151.766506 15.951365 BFGS: 44 12:28:08 -1153.788478 14.954943 BFGS: 45 12:28:08 -1155.683733 13.981601 BFGS: 46 12:28:09 -1157.451908 13.024465 BFGS: 47 12:28:10 -1159.096772 12.085767 BFGS: 48 12:28:11 -1160.620472 11.165000 BFGS: 49 12:28:11 -1162.025088 10.261795 BFGS: 50 12:28:12 -1163.313076 9.378192 BFGS: 51 12:28:13 -1164.486145 8.510334 BFGS: 52 12:28:13 -1165.546198 7.658183 BFGS: 53 12:28:14 -1166.495856 6.822628 BFGS: 54 12:28:15 -1167.335936 6.003152 BFGS: 55 12:28:16 -1168.069463 5.198929 BFGS: 56 12:28:16 -1168.697140 4.409534 BFGS: 57 12:28:17 -1169.221479 3.634500 BFGS: 58 12:28:18 -1169.643806 2.873404 BFGS: 59 12:28:19 -1169.965725 2.124091 BFGS: 60 12:28:19 -1170.189270 1.388903 BFGS: 61 12:28:20 -1170.314844 0.656991 BFGS: 62 12:28:21 -1170.345070 0.098907 BFGS: 63 12:28:21 -1170.345187 0.073482 BFGS: 64 12:28:22 -1170.345411 0.023175 BFGS: 65 12:28:23 -1170.345478 0.032845 BFGS: 66 12:28:23 -1170.345498 0.034737 BFGS: 67 12:28:24 -1170.345504 0.025836 BFGS: 68 12:28:25 -1170.345508 0.012525 BFGS: 69 12:28:26 -1170.345509 0.004676 BFGS: 70 12:28:26 -1170.345509 0.001544 BFGS: 71 12:28:27 -1170.345509 0.000554 BFGS: 72 12:28:28 -1170.345509 0.000189 BFGS: 73 12:28:28 -1170.345509 0.000084 BFGS: 74 12:28:29 -1170.345509 0.000048 BFGS: 75 12:28:30 -1170.345509 0.000024 BFGS: 76 12:28:31 -1170.345509 0.000005 BFGS: 77 12:28:31 -1170.345509 0.000001 BFGS: 78 12:28:32 -1170.345509 0.000000 BFGS: 79 12:28:33 -1170.345509 0.000000 BFGS: 80 12:28:34 -1170.345509 0.000000 Minimization converged after 80 steps. Maximum force component: 2.448035759647144e-09 eV/Angstrom Maximum stress component: 7.833583719511906e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[4.10865055e-33 1.06140139e-32 2.39698326e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [7.52510926e-17 0.00000000e+00 8.35114502e-01] [1.47712483e-17 0.00000000e+00 1.64885498e-01] [6.66666667e-01 3.33333333e-01 1.68447835e-01] [6.66666667e-01 3.33333333e-01 4.98218832e-01] [3.33333333e-01 6.66666667e-01 5.01781168e-01] [3.33333333e-01 6.66666667e-01 8.31552165e-01] [6.23457146e-17 0.00000000e+00 6.62356892e-01] [3.11398850e-17 1.03948845e-16 3.37643108e-01] [6.66666667e-01 3.33333333e-01 9.95690225e-01] [6.66666667e-01 3.33333333e-01 6.70976441e-01] [3.33333333e-01 6.66666667e-01 3.29023559e-01] [3.33333333e-01 6.66666667e-01 4.30977478e-03] [5.29067965e-17 0.00000000e+00 5.53606406e-01] [4.05788031e-17 1.03948845e-16 4.46393594e-01] [6.66666667e-01 3.33333333e-01 8.86939739e-01] [6.66666667e-01 3.33333333e-01 7.79726928e-01] [3.33333333e-01 6.66666667e-01 2.20273072e-01] [3.33333333e-01 6.66666667e-01 1.13060261e-01] [4.92985411e-01 5.07014589e-01 4.14276414e-01] [4.92985411e-01 9.85970821e-01 4.14276414e-01] [1.40291785e-02 5.07014589e-01 4.14276414e-01] [5.07014589e-01 4.92985411e-01 5.85723586e-01] [9.85970821e-01 4.92985411e-01 5.85723586e-01] [5.07014589e-01 1.40291785e-02 5.85723586e-01] [1.59652077e-01 8.40347923e-01 7.47609748e-01] [1.59652077e-01 3.19304155e-01 7.47609748e-01] [6.80695845e-01 8.40347923e-01 7.47609748e-01] [1.73681256e-01 8.26318744e-01 9.19056919e-01] [6.52637488e-01 8.26318744e-01 9.19056919e-01] [1.73681256e-01 3.47362512e-01 9.19056919e-01] [8.26318744e-01 1.73681256e-01 8.09430808e-02] [8.26318744e-01 6.52637488e-01 8.09430808e-02] [3.47362512e-01 1.73681256e-01 8.09430808e-02] [8.40347923e-01 1.59652077e-01 2.52390252e-01] [3.19304155e-01 1.59652077e-01 2.52390252e-01] [8.40347923e-01 6.80695845e-01 2.52390252e-01]] cellpar = Cell([[5.319262953905334, -7.991569079636246e-18, 8.796156396299183e-17], [-2.6596314769526668, 4.606616847491474, 1.6030722213514773e-16], [2.0088014336641297e-17, 1.3416446981745727e-15, 27.966161082819255]]) forces = [[ 9.32479686e-31 -1.61510219e-30 4.90253581e-30] [-3.72991875e-30 1.88715230e-45 3.92202865e-29] [ 3.52147759e-48 2.35193567e-46 4.90253581e-30] [-7.47527312e-29 -3.98968881e-27 -8.32984715e-11] [ 7.47527312e-29 3.98968881e-27 8.32984715e-11] [-7.42864914e-29 -3.98968881e-27 -8.32984715e-11] [ 7.47527312e-29 3.98968881e-27 8.32984715e-11] [-7.47527312e-29 -3.98968881e-27 -8.32984715e-11] [ 7.47527312e-29 3.98968881e-27 8.32984715e-11] [-7.22948650e-28 -4.82461173e-26 -1.00582661e-09] [ 7.33672166e-28 4.82436946e-26 1.00582661e-09] [-7.18752491e-28 -4.82566155e-26 -1.00582661e-09] [ 7.36935845e-28 4.82428871e-26 1.00582661e-09] [-7.22482410e-28 -4.82469249e-26 -1.00582661e-09] [ 7.35537126e-28 4.82436946e-26 1.00582661e-09] [ 1.75188980e-27 1.17446570e-25 2.44803576e-09] [-1.75934964e-27 -1.17441725e-25 -2.44803576e-09] [ 1.75748468e-27 1.17438495e-25 2.44803576e-09] [-1.76302127e-27 -1.17436880e-25 -2.44803576e-09] [ 1.75748468e-27 1.17440110e-25 2.44803576e-09] [-1.76494451e-27 -1.17436880e-25 -2.44803576e-09] [-5.05282477e-10 2.91724974e-10 4.74859031e-10] [-8.07762720e-26 -5.83449948e-10 4.74859031e-10] [ 5.05282477e-10 2.91724974e-10 4.74859031e-10] [ 5.05282477e-10 -2.91724974e-10 -4.74859031e-10] [-5.05282477e-10 -2.91724974e-10 -4.74859031e-10] [-5.02466439e-27 5.83449948e-10 -4.74859031e-10] [-5.05282477e-10 2.91724974e-10 4.74859031e-10] [ 5.02466439e-27 -5.83449948e-10 4.74859031e-10] [ 5.05282477e-10 2.91724974e-10 4.74859031e-10] [ 5.05282477e-10 -2.91724974e-10 -4.74859031e-10] [-5.05282477e-10 -2.91724974e-10 -4.74859031e-10] [ 1.15423986e-25 5.83449948e-10 -4.74859031e-10] [-5.05282477e-10 2.91724974e-10 4.74859031e-10] [-6.37251979e-26 -5.83449948e-10 4.74859031e-10] [ 5.05282477e-10 2.91724974e-10 4.74859031e-10] [ 5.05282477e-10 -2.91724974e-10 -4.74859031e-10] [-5.05282477e-10 -2.91724974e-10 -4.74859031e-10] [ 1.32475060e-25 5.83449948e-10 -4.74859031e-10]] stress = [-7.83358372e-12 -7.83358372e-12 -3.73946669e-12 3.67372215e-28 7.10362331e-30 -1.68554236e-27] energy per atom = -30.008859212276885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0