element(s): ['Ga'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5397', '1.6992092', '1.0032161', '0.84397269', '0.081681897'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.84397269 0.0816819 ]] spacegroup = 64 cell = [[4.5397, 0, 0], [0, 7.7139, 0], [0, 0, 4.5543]] ========================================= Step Time Energy fmax BFGS: 0 15:49:58 -16.062658 1.128277 BFGS: 1 15:49:58 -16.118427 1.146612 BFGS: 2 15:49:58 -16.232626 1.110945 BFGS: 3 15:49:59 -16.308070 1.013044 BFGS: 4 15:49:59 -16.365617 0.876139 BFGS: 5 15:49:59 -16.412880 0.716249 BFGS: 6 15:49:59 -16.452358 0.544363 BFGS: 7 15:49:59 -16.484695 0.460849 BFGS: 8 15:49:59 -16.510072 0.518433 BFGS: 9 15:49:59 -16.529083 0.562889 BFGS: 10 15:49:59 -16.543792 0.591213 BFGS: 11 15:49:59 -16.558133 0.596790 BFGS: 12 15:49:59 -16.578004 0.584105 BFGS: 13 15:49:59 -16.599758 0.565640 BFGS: 14 15:50:00 -16.622667 0.549051 BFGS: 15 15:50:00 -16.646595 0.536421 BFGS: 16 15:50:00 -16.670999 0.540558 BFGS: 17 15:50:00 -16.696801 0.592430 BFGS: 18 15:50:00 -16.724868 0.639881 BFGS: 19 15:50:00 -16.755862 0.682249 BFGS: 20 15:50:00 -16.790297 0.719215 BFGS: 21 15:50:00 -16.828573 0.750674 BFGS: 22 15:50:00 -16.870955 0.776701 BFGS: 23 15:50:00 -16.917545 0.797563 BFGS: 24 15:50:00 -16.968279 0.813687 BFGS: 25 15:50:00 -17.022944 0.825619 BFGS: 26 15:50:01 -17.081222 0.833959 BFGS: 27 15:50:01 -17.142743 0.839306 BFGS: 28 15:50:01 -17.207131 0.842208 BFGS: 29 15:50:01 -17.274040 0.843141 BFGS: 30 15:50:01 -17.343166 0.842492 BFGS: 31 15:50:01 -17.414260 0.840574 BFGS: 32 15:50:01 -17.487125 0.837627 BFGS: 33 15:50:01 -17.561613 0.869905 BFGS: 34 15:50:01 -17.637613 0.905563 BFGS: 35 15:50:01 -17.715051 0.940486 BFGS: 36 15:50:01 -17.793876 0.974728 BFGS: 37 15:50:01 -17.874073 1.008440 BFGS: 38 15:50:02 -17.955633 1.041800 BFGS: 39 15:50:02 -18.038574 1.075085 BFGS: 40 15:50:02 -18.122921 1.108489 BFGS: 41 15:50:02 -18.208727 1.142314 BFGS: 42 15:50:02 -18.296059 1.176811 BFGS: 43 15:50:02 -18.384999 1.212200 BFGS: 44 15:50:02 -18.475645 1.248619 BFGS: 45 15:50:02 -18.568106 1.286110 BFGS: 46 15:50:02 -18.662495 1.324590 BFGS: 47 15:50:02 -18.758926 1.363801 BFGS: 48 15:50:02 -18.857499 1.403289 BFGS: 49 15:50:02 -18.958292 1.442384 BFGS: 50 15:50:03 -19.061343 1.480170 BFGS: 51 15:50:03 -19.166636 1.515487 BFGS: 52 15:50:03 -19.274083 1.546934 BFGS: 53 15:50:03 -19.383512 1.572897 BFGS: 54 15:50:03 -19.494651 1.591588 BFGS: 55 15:50:03 -19.607124 1.601117 BFGS: 56 15:50:03 -19.720458 1.599553 BFGS: 57 15:50:03 -19.832957 1.584161 BFGS: 58 15:50:03 -19.943918 1.553477 BFGS: 59 15:50:03 -20.052465 1.506069 BFGS: 60 15:50:03 -20.157546 1.440484 BFGS: 61 15:50:03 -20.257963 1.355377 BFGS: 62 15:50:04 -20.352364 1.249258 BFGS: 63 15:50:04 -20.439298 1.120717 BFGS: 64 15:50:04 -20.517250 0.968245 BFGS: 65 15:50:04 -20.584747 0.790292 BFGS: 66 15:50:04 -20.640574 0.765675 BFGS: 67 15:50:04 -20.684199 0.761967 BFGS: 68 15:50:04 -20.716780 0.744062 BFGS: 69 15:50:04 -20.741258 0.752851 BFGS: 70 15:50:04 -20.758941 0.772082 BFGS: 71 15:50:04 -20.774530 0.792487 BFGS: 72 15:50:04 -20.789410 0.813152 BFGS: 73 15:50:04 -20.803363 0.832926 BFGS: 74 15:50:05 -20.815831 0.850527 BFGS: 75 15:50:05 -20.826489 0.864282 BFGS: 76 15:50:05 -20.835728 0.871016 BFGS: 77 15:50:05 -20.843459 0.864189 BFGS: 78 15:50:05 -20.855628 0.834863 BFGS: 79 15:50:05 -20.869778 0.779322 BFGS: 80 15:50:05 -20.884223 0.706943 BFGS: 81 15:50:05 -20.899386 0.630160 BFGS: 82 15:50:05 -20.916536 0.549689 BFGS: 83 15:50:05 -20.935220 0.466763 BFGS: 84 15:50:05 -20.954645 0.394492 BFGS: 85 15:50:05 -20.974028 0.352955 BFGS: 86 15:50:05 -20.992588 0.345922 BFGS: 87 15:50:06 -21.009543 0.318110 BFGS: 88 15:50:06 -21.024161 0.273497 BFGS: 89 15:50:06 -21.035820 0.215355 BFGS: 90 15:50:06 -21.044054 0.146152 BFGS: 91 15:50:06 -21.048611 0.206358 BFGS: 92 15:50:06 -21.049673 0.254085 BFGS: 93 15:50:06 -21.049872 0.261099 BFGS: 94 15:50:06 -21.050381 0.281229 BFGS: 95 15:50:06 -21.050658 0.288679 BFGS: 96 15:50:06 -21.051714 0.311241 BFGS: 97 15:50:06 -21.053999 0.352612 BFGS: 98 15:50:06 -21.056651 0.391729 BFGS: 99 15:50:07 -21.060880 0.427341 BFGS: 100 15:50:07 -21.067595 0.456619 BFGS: 101 15:50:07 -21.077169 0.479027 BFGS: 102 15:50:07 -21.089854 0.494589 BFGS: 103 15:50:07 -21.105791 0.503727 BFGS: 104 15:50:07 -21.124985 0.507168 BFGS: 105 15:50:07 -21.147291 0.505849 BFGS: 106 15:50:07 -21.172398 0.500859 BFGS: 107 15:50:07 -21.199804 0.493375 BFGS: 108 15:50:07 -21.228783 0.484586 BFGS: 109 15:50:07 -21.258513 0.474366 BFGS: 110 15:50:08 -21.287676 0.464619 BFGS: 111 15:50:08 -21.314872 0.454949 BFGS: 112 15:50:08 -21.337932 0.443510 BFGS: 113 15:50:08 -21.352934 0.422733 BFGS: 114 15:50:08 -21.357123 0.381636 BFGS: 115 15:50:08 -21.360340 0.333672 BFGS: 116 15:50:08 -21.365874 0.277999 BFGS: 117 15:50:08 -21.371511 0.328233 BFGS: 118 15:50:08 -21.381286 0.359889 BFGS: 119 15:50:08 -21.392895 0.362726 BFGS: 120 15:50:08 -21.406027 0.342276 BFGS: 121 15:50:08 -21.420131 0.299293 BFGS: 122 15:50:09 -21.434552 0.229393 BFGS: 123 15:50:09 -21.447436 0.125846 BFGS: 124 15:50:09 -21.454513 0.049004 BFGS: 125 15:50:09 -21.455891 0.020091 BFGS: 126 15:50:09 -21.456016 0.006038 BFGS: 127 15:50:09 -21.456034 0.001564 BFGS: 128 15:50:09 -21.456037 0.000335 BFGS: 129 15:50:09 -21.456037 0.000064 BFGS: 130 15:50:09 -21.456037 0.000004 BFGS: 131 15:50:09 -21.456037 0.000000 BFGS: 132 15:50:09 -21.456037 0.000000 BFGS: 133 15:50:09 -21.456037 0.000000 Minimization converged after 133 steps. Maximum force component: 2.0047900045248e-10 eV/Angstrom Maximum stress component: 2.7683637150653904e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.00000000e+00 8.68308225e-01 1.00000000e+00] [0.00000000e+00 6.31691775e-01 5.00000000e-01] [2.20599569e-33 3.68308225e-01 5.00000000e-01] [4.28295892e-33 1.31691775e-01 2.63955524e-11] [5.00000000e-01 3.68308225e-01 1.00000000e+00] [5.00000000e-01 1.31691775e-01 5.00000000e-01] [5.00000000e-01 8.68308225e-01 5.00000000e-01] [5.00000000e-01 6.31691775e-01 2.63955524e-11]] cellpar = Cell([[5.004996032632765, 2.435587159152993e-36, 0.0], [7.559571204882197e-36, 10.644731539046868, 0.0], [0.0, 0.0, 2.9813218368187355]]) forces = [[-1.41815156e-47 -1.99691784e-11 2.00479000e-10] [ 1.41815156e-47 1.99691784e-11 2.00479000e-10] [-1.41815156e-47 -1.99691784e-11 -2.00479000e-10] [ 1.41815156e-47 1.99691784e-11 -2.00479000e-10] [-1.41815156e-47 -1.99691784e-11 2.00479000e-10] [ 1.41815156e-47 1.99691784e-11 2.00479000e-10] [-1.41815156e-47 -1.99691784e-11 -2.00479000e-10] [ 1.41815156e-47 1.99691784e-11 -2.00479000e-10]] stress = [ 7.01923068e-11 -2.76836372e-10 3.59253656e-11 0.00000000e+00 0.00000000e+00 5.78391654e-35] energy per atom = -2.6820046192601543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.