element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 17:52:18 325.405645 468.6967 BFGS: 1 17:52:18 240.579434 354.5581 BFGS: 2 17:52:18 213.969305 321.6094 BFGS: 3 17:52:18 192.139414 294.4553 BFGS: 4 17:52:18 172.483682 269.6631 BFGS: 5 17:52:18 154.289813 246.3348 BFGS: 6 17:52:18 137.262693 224.1320 BFGS: 7 17:52:18 121.686193 203.4909 BFGS: 8 17:52:18 109.698986 187.3930 BFGS: 9 17:52:18 100.165586 174.4698 BFGS: 10 17:52:18 92.371383 163.8390 BFGS: 11 17:52:18 85.844362 154.9042 BFGS: 12 17:52:18 80.261220 147.2482 BFGS: 13 17:52:18 75.393814 140.5709 BFGS: 14 17:52:19 71.077427 134.6511 BFGS: 15 17:52:19 67.190645 129.3231 BFGS: 16 17:52:19 63.643055 124.4616 BFGS: 17 17:52:19 60.367036 119.9714 BFGS: 18 17:52:19 57.312609 115.7820 BFGS: 19 17:52:19 54.444273 111.8431 BFGS: 20 17:52:19 51.739117 108.1237 BFGS: 21 17:52:19 49.185522 104.6101 BFGS: 22 17:52:19 46.781733 101.3046 BFGS: 23 17:52:19 44.533474 98.2228 BFGS: 24 17:52:19 42.449946 95.3863 BFGS: 25 17:52:19 40.538071 92.8146 BFGS: 26 17:52:19 38.795448 90.5123 BFGS: 27 17:52:19 37.202596 88.4568 BFGS: 28 17:52:19 35.710888 86.5764 BFGS: 29 17:52:19 33.985491 84.3342 BFGS: 30 17:52:19 30.455540 79.1699 BFGS: 31 17:52:19 15.572680 55.1446 BFGS: 32 17:52:19 5.489973 38.2091 BFGS: 33 17:52:19 -1.383177 26.3233 BFGS: 34 17:52:19 -6.035375 18.0438 BFGS: 35 17:52:19 -9.180297 12.2822 BFGS: 36 17:52:19 -11.308185 8.2633 BFGS: 37 17:52:19 -12.745303 5.4583 BFGS: 38 17:52:19 -13.707565 3.7956 BFGS: 39 17:52:19 -14.340622 2.8853 BFGS: 40 17:52:19 -14.745037 1.8927 BFGS: 41 17:52:20 -14.989738 0.8344 BFGS: 42 17:52:20 -15.119778 0.4628 BFGS: 43 17:52:20 -15.163633 1.0182 BFGS: 44 17:52:20 -15.175373 1.1397 BFGS: 45 17:52:20 -15.189876 1.0242 BFGS: 46 17:52:20 -15.195674 0.7472 BFGS: 47 17:52:20 -15.196981 0.5700 BFGS: 48 17:52:20 -15.197385 0.4727 BFGS: 49 17:52:20 -15.197543 0.4068 BFGS: 50 17:52:20 -15.197599 0.3831 BFGS: 51 17:52:20 -15.197623 0.3651 BFGS: 52 17:52:20 -15.197625 0.3660 BFGS: 53 17:52:20 -15.197635 0.3726 BFGS: 54 17:52:20 -15.197645 0.3766 BFGS: 55 17:52:20 -15.197686 0.3883 BFGS: 56 17:52:20 -15.197778 0.4039 BFGS: 57 17:52:20 -15.198035 0.4307 BFGS: 58 17:52:20 -15.198690 0.4715 BFGS: 59 17:52:20 -15.200398 0.5336 BFGS: 60 17:52:21 -15.204605 0.6167 BFGS: 61 17:52:21 -15.213412 0.6822 BFGS: 62 17:52:21 -15.224374 0.5727 BFGS: 63 17:52:21 -15.231805 0.2404 BFGS: 64 17:52:21 -15.233993 0.0191 BFGS: 65 17:52:21 -15.234130 0.0133 BFGS: 66 17:52:21 -15.234150 0.0025 BFGS: 67 17:52:21 -15.234150 0.0001 BFGS: 68 17:52:21 -15.234150 0.0000 BFGS: 69 17:52:21 -15.234150 0.0000 BFGS: 70 17:52:21 -15.234150 0.0000 Minimization converged after 70 steps. Maximum force component: 5.488618460829429e-11 eV/Angstrom Maximum stress component: 2.4541176338805774e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.25 0.25 0. ] [0.75 0.75 0. ] [0.25 0.75 0.5 ] [0.75 0.25 0.5 ]] cellpar = Cell([[4.962874273628363, 9.7921818005262e-34, 3.1038001427637546e-32], [1.2023358427591656e-33, 4.962874273628363, 1.2257307889907842e-16], [9.021402615957322e-32, 1.6899895625013001e-16, 3.5092820530506086]]) forces = [[ 5.48861846e-11 5.48861846e-11 1.35557910e-27] [-5.48861846e-11 -5.48861846e-11 -1.35549259e-27] [-5.48861846e-11 5.48861846e-11 1.35549259e-27] [ 5.48861846e-11 -5.48861846e-11 -1.35557910e-27]] stress = [-1.34347846e-12 -1.34347846e-12 -2.45411763e-12 -3.28236790e-28 -5.66185702e-33 -1.52522093e-49] energy per atom = -3.808537599545151 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP4_136_f, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.