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 18:19:12 -154.693708 7.4563 BFGS: 1 18:19:13 -156.410384 8.4900 BFGS: 2 18:19:13 -157.993815 8.2802 BFGS: 3 18:19:13 -159.150953 6.7568 BFGS: 4 18:19:13 -161.213812 7.4211 BFGS: 5 18:19:13 -163.349019 8.4477 BFGS: 6 18:19:13 -165.574680 9.4392 BFGS: 7 18:19:14 -167.909836 10.4288 BFGS: 8 18:19:14 -170.377953 11.4959 BFGS: 9 18:19:14 -173.001493 12.5818 BFGS: 10 18:19:14 -175.768393 13.7595 BFGS: 11 18:19:14 -178.712807 14.8875 BFGS: 12 18:19:14 -181.836111 16.0729 BFGS: 13 18:19:14 -185.152736 17.3222 BFGS: 14 18:19:14 -188.678489 18.6434 BFGS: 15 18:19:14 -192.430002 20.0433 BFGS: 16 18:19:15 -196.430234 21.5942 BFGS: 17 18:19:15 -200.691795 23.1562 BFGS: 18 18:19:15 -205.245399 24.9128 BFGS: 19 18:19:15 -210.091906 26.6503 BFGS: 20 18:19:15 -215.290197 28.5793 BFGS: 21 18:19:15 -220.828341 30.6422 BFGS: 22 18:19:15 -226.760873 32.7891 BFGS: 23 18:19:15 -233.089727 35.0399 BFGS: 24 18:19:15 -239.852067 37.5857 BFGS: 25 18:19:15 -247.088340 40.0796 BFGS: 26 18:19:15 -254.794385 42.6723 BFGS: 27 18:19:15 -262.987037 45.4127 BFGS: 28 18:19:15 -271.677118 48.1313 BFGS: 29 18:19:15 -280.860965 50.9338 BFGS: 30 18:19:15 -290.524060 53.6261 BFGS: 31 18:19:16 -300.605334 56.1803 BFGS: 32 18:19:16 -311.065713 58.8085 BFGS: 33 18:19:16 -321.788051 60.7842 BFGS: 34 18:19:16 -332.694003 62.3516 BFGS: 35 18:19:16 -343.582073 63.2886 BFGS: 36 18:19:16 -354.339510 63.5138 BFGS: 37 18:19:16 -364.718921 62.7877 BFGS: 38 18:19:16 -375.248327 61.8459 BFGS: 39 18:19:16 -384.536031 58.9655 BFGS: 40 18:19:16 -394.386400 56.2309 BFGS: 41 18:19:16 -402.642200 51.3505 BFGS: 42 18:19:16 -410.437460 45.7066 BFGS: 43 18:19:16 -416.860321 38.0836 BFGS: 44 18:19:16 -422.177035 28.7145 BFGS: 45 18:19:16 -425.599125 16.9360 BFGS: 46 18:19:16 -427.085673 7.7734 BFGS: 47 18:19:17 -427.055324 8.5187 BFGS: 48 18:19:17 -427.268701 0.5812 BFGS: 49 18:19:17 -427.270382 0.0609 BFGS: 50 18:19:17 -427.270393 0.0037 BFGS: 51 18:19:17 -427.270393 0.0000 BFGS: 52 18:19:17 -427.270393 0.0000 BFGS: 53 18:19:17 -427.270393 0.0000 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.