element(s): ['N'] AFLOW prototype label: A_oP2_51_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3041', '0.4598787', '0.18035076', '0.73032605'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.25 0. 0.73032605]] spacegroup = 51 cell = [[7.3041, 0, 0], [0, 3.359, 0], [0, 0, 1.3173]] ========================================= Step Time Energy fmax BFGS: 0 09:46:46 -14.989967 101.040404 BFGS: 1 09:46:46 -18.717705 51.558811 BFGS: 2 09:46:46 -20.500682 19.703962 BFGS: 3 09:46:46 -21.019331 5.333868 BFGS: 4 09:46:46 -21.212998 2.329386 BFGS: 5 09:46:46 -21.363499 3.979626 BFGS: 6 09:46:46 -21.523652 6.523239 BFGS: 7 09:46:46 -21.715835 8.317018 BFGS: 8 09:46:46 -21.951561 9.541856 BFGS: 9 09:46:46 -22.242216 10.309445 BFGS: 10 09:46:46 -22.596475 10.721524 BFGS: 11 09:46:46 -23.024733 10.936469 BFGS: 12 09:46:46 -23.540074 10.839105 BFGS: 13 09:46:46 -24.160010 11.986224 BFGS: 14 09:46:46 -24.910230 14.689721 BFGS: 15 09:46:46 -25.815360 18.117349 BFGS: 16 09:46:46 -26.915670 22.483398 BFGS: 17 09:46:46 -28.264986 28.189500 BFGS: 18 09:46:47 -29.942887 35.618043 BFGS: 19 09:46:47 -32.033478 44.741288 BFGS: 20 09:46:47 -34.637745 56.027139 BFGS: 21 09:46:47 -37.865454 69.609718 BFGS: 22 09:46:47 -41.796453 83.835710 BFGS: 23 09:46:47 -46.377341 94.088022 BFGS: 24 09:46:47 -51.068308 85.610936 BFGS: 25 09:46:47 -54.351252 18.967428 BFGS: 26 09:46:48 -54.985685 11.685763 BFGS: 27 09:46:48 -55.620225 14.981137 BFGS: 28 09:46:48 -56.258249 36.295853 BFGS: 29 09:46:49 -56.914578 60.946340 BFGS: 30 09:46:49 -57.617084 89.442600 BFGS: 31 09:46:49 -58.399572 122.166114 BFGS: 32 09:46:49 -59.295448 159.829233 BFGS: 33 09:46:50 -60.352009 203.151748 BFGS: 34 09:46:50 -61.656179 252.543884 BFGS: 35 09:46:50 -63.323597 308.970148 BFGS: 36 09:46:50 -65.472506 373.070342 BFGS: 37 09:46:51 -68.285239 445.599665 BFGS: 38 09:46:51 -71.991749 526.790568 BFGS: 39 09:46:51 -76.831980 618.208030 BFGS: 40 09:46:52 -82.894060 719.929038 BFGS: 41 09:46:53 -89.762666 833.866023 BFGS: 42 09:46:53 -94.845469 962.720619 BFGS: 43 09:46:54 -97.249365 994.697404 BFGS: 44 09:46:54 -102.735868 910.333163 BFGS: 45 09:46:55 -104.935550 822.119454 BFGS: 46 09:46:56 -105.480700 796.390303 BFGS: 47 09:46:57 -105.909962 745.477915 BFGS: 48 09:46:57 -105.961644 733.680120 BFGS: 49 09:46:58 -105.986140 722.067958 BFGS: 50 09:46:58 -105.999293 711.094424 BFGS: 51 09:46:59 -106.005759 703.564675 BFGS: 52 09:46:59 -106.009519 697.198538 BFGS: 53 09:47:00 -106.011071 694.605657 BFGS: 54 09:47:00 -106.011851 692.757237 BFGS: 55 09:47:00 -106.012045 692.747861 BFGS: 56 09:47:01 -106.012457 693.228695 BFGS: 57 09:47:02 -106.012762 693.631157 BFGS: 58 09:47:02 -106.014215 695.050789 BFGS: 59 09:47:03 -106.017308 696.964479 BFGS: 60 09:47:03 -106.026135 700.286639 BFGS: 61 09:47:03 -106.048669 705.149210 BFGS: 62 09:47:04 -106.108928 712.034942 BFGS: 63 09:47:04 -106.267632 719.872539 BFGS: 64 09:47:05 -106.688813 723.283845 BFGS: 65 09:47:06 -107.759619 701.885112 BFGS: 66 09:47:06 -110.392649 606.202824 BFGS: 67 09:47:07 -116.477497 383.640231 BFGS: 68 09:47:08 -124.343214 148.842508 BFGS: 69 09:47:08 -127.473852 41.980467 BFGS: 70 09:47:09 -127.967623 7.452635 BFGS: 71 09:47:09 -127.965124 12.028112 BFGS: 72 09:47:10 -128.038164 4.204631 BFGS: 73 09:47:11 -128.039766 2.617692 BFGS: 74 09:47:11 -128.040817 0.395212 BFGS: 75 09:47:12 -128.040830 0.126267 BFGS: 76 09:47:12 -128.040831 0.001130 BFGS: 77 09:47:13 -128.040831 0.000127 BFGS: 78 09:47:14 -128.040831 0.000003 BFGS: 79 09:47:14 -128.040831 0.000000 BFGS: 80 09:47:15 -128.040831 0.000000 Minimization converged after 80 steps. Maximum force component: 2.072730792231949e-09 eV/Angstrom Maximum stress component: 6.063541244106267e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[2.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.47910464e-30 2.50000000e-01]] cellpar = Cell([[2.375521463745515, 1.3579297950813164e-28, 0.0], [-4.305156576867081e-29, 1.3424988306350678, 0.0], [0.0, 0.0, 1.3715079565556871]]) forces = [[ 2.99832962e-29 1.71394836e-57 -2.07273079e-09] [-2.99832962e-29 -1.71394836e-57 2.07273079e-09]] stress = [ 4.15305378e-10 3.18005451e-10 -6.06354124e-10 0.00000000e+00 0.00000000e+00 -1.20770657e-34] energy per atom = -64.02041553416652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP2_51_e, while relaxed is A_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.