element(s): ['N'] AFLOW prototype label: A_cI8_199_a Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8018', '0.66473467'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.16473467 0.16473467 0.16473467]] spacegroup = 199 cell = [[3.8018, 0, 0], [0, 3.8018, 0], [0, 0, 3.8018]] ========================================= Step Time Energy fmax BFGS: 0 16:32:22 -154.693708 7.456337 BFGS: 1 16:32:22 -156.410384 8.489967 BFGS: 2 16:32:22 -157.993815 8.280230 BFGS: 3 16:32:22 -159.150953 6.756825 BFGS: 4 16:32:23 -161.213812 7.421068 BFGS: 5 16:32:23 -163.349019 8.447739 BFGS: 6 16:32:23 -165.574680 9.439194 BFGS: 7 16:32:23 -167.909836 10.428818 BFGS: 8 16:32:23 -170.377953 11.495896 BFGS: 9 16:32:23 -173.001493 12.581765 BFGS: 10 16:32:23 -175.768393 13.759458 BFGS: 11 16:32:23 -178.712807 14.887541 BFGS: 12 16:32:23 -181.836111 16.072920 BFGS: 13 16:32:23 -185.152736 17.322199 BFGS: 14 16:32:23 -188.678489 18.643385 BFGS: 15 16:32:23 -192.430002 20.043334 BFGS: 16 16:32:23 -196.430234 21.594235 BFGS: 17 16:32:23 -200.691795 23.156151 BFGS: 18 16:32:23 -205.245399 24.912834 BFGS: 19 16:32:23 -210.091906 26.650285 BFGS: 20 16:32:24 -215.290197 28.579298 BFGS: 21 16:32:24 -220.828341 30.642191 BFGS: 22 16:32:24 -226.760873 32.789082 BFGS: 23 16:32:24 -233.089727 35.039889 BFGS: 24 16:32:24 -239.852067 37.585719 BFGS: 25 16:32:24 -247.088340 40.079629 BFGS: 26 16:32:24 -254.794385 42.672262 BFGS: 27 16:32:24 -262.987037 45.412680 BFGS: 28 16:32:24 -271.677118 48.131348 BFGS: 29 16:32:24 -280.860965 50.933753 BFGS: 30 16:32:24 -290.524060 53.626054 BFGS: 31 16:32:24 -300.605334 56.180288 BFGS: 32 16:32:24 -311.065713 58.808508 BFGS: 33 16:32:24 -321.788051 60.784166 BFGS: 34 16:32:24 -332.694003 62.351600 BFGS: 35 16:32:24 -343.582073 63.288645 BFGS: 36 16:32:25 -354.339510 63.513817 BFGS: 37 16:32:25 -364.718921 62.787740 BFGS: 38 16:32:25 -375.248327 61.845943 BFGS: 39 16:32:25 -384.536031 58.965506 BFGS: 40 16:32:25 -394.386400 56.230931 BFGS: 41 16:32:25 -402.642200 51.350516 BFGS: 42 16:32:25 -410.437460 45.706643 BFGS: 43 16:32:25 -416.860321 38.083554 BFGS: 44 16:32:25 -422.177035 28.714540 BFGS: 45 16:32:25 -425.599125 16.935958 BFGS: 46 16:32:25 -427.085673 7.773359 BFGS: 47 16:32:25 -427.055324 8.518706 BFGS: 48 16:32:25 -427.268701 0.581198 BFGS: 49 16:32:25 -427.270382 0.060887 BFGS: 50 16:32:25 -427.270393 0.003726 BFGS: 51 16:32:25 -427.270393 0.000007 BFGS: 52 16:32:26 -427.270393 0.000000 BFGS: 53 16:32:26 -427.270393 0.000000 Minimization converged after 53 steps. Maximum force component: 1.0698946172364376e-10 eV/Angstrom Maximum stress component: 1.3168922079532087e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.25 0.25 0.25] [0.25 0.75 0.75] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.75 0.75 0.75] [0.75 0.25 0.25] [0.25 0.25 0.75] [0.25 0.75 0.25]] cellpar = Cell([2.7036132730332576, 2.7036132730332576, 2.7036132730332576]) forces = [[-1.06989462e-10 -1.06989462e-10 -1.06989462e-10] [ 1.06989462e-10 1.06989462e-10 -1.06989462e-10] [ 1.06989462e-10 -1.06989462e-10 1.06989462e-10] [-1.06989462e-10 1.06989462e-10 1.06989462e-10] [-1.06989462e-10 -1.06989462e-10 -1.06989462e-10] [ 1.06989462e-10 1.06989462e-10 -1.06989462e-10] [ 1.06989462e-10 -1.06989462e-10 1.06989462e-10] [-1.06989462e-10 1.06989462e-10 1.06989462e-10]] stress = [1.31689221e-10 1.31689221e-10 1.31689221e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -53.40879914582356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI8_199_a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.