element(s): ['N'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0707', '1.631341'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.0707, 0, 0], [-2.03535, 3.5253296111853, 0], [0, 0, 6.6407]] ========================================= Step Time Energy fmax BFGS: 0 14:59:58 -0.307998 0.4225 BFGS: 1 14:59:58 -0.315707 0.4315 BFGS: 2 14:59:58 -0.386300 0.5152 BFGS: 3 14:59:58 -0.470774 0.6180 BFGS: 4 14:59:58 -0.572335 0.7448 BFGS: 5 14:59:58 -0.695036 0.9022 BFGS: 6 14:59:58 -0.846908 1.1673 BFGS: 7 14:59:58 -1.040277 1.4296 BFGS: 8 14:59:58 -1.277750 1.7611 BFGS: 9 14:59:58 -1.571149 2.1831 BFGS: 10 14:59:58 -1.935947 2.7241 BFGS: 11 14:59:58 -2.394978 3.5088 BFGS: 12 14:59:58 -2.966380 4.4325 BFGS: 13 14:59:58 -3.717884 5.8184 BFGS: 14 14:59:58 -4.701616 7.4782 BFGS: 15 14:59:58 -5.973750 9.9787 BFGS: 16 14:59:58 -7.631586 13.0265 BFGS: 17 14:59:58 -9.818407 17.1650 BFGS: 18 14:59:58 -12.724287 22.8466 BFGS: 19 14:59:58 -16.617598 30.7863 BFGS: 20 14:59:58 -21.858571 41.6831 BFGS: 21 14:59:58 -29.148179 57.4884 BFGS: 22 14:59:59 -39.007405 79.5035 BFGS: 23 14:59:59 -52.455515 108.0826 BFGS: 24 14:59:59 -67.386844 141.7127 BFGS: 25 14:59:59 -84.492398 171.3795 BFGS: 26 14:59:59 -95.269671 190.8122 BFGS: 27 14:59:59 -121.259184 215.4951 BFGS: 28 14:59:59 -150.697466 183.8402 BFGS: 29 14:59:59 -159.803026 152.6666 BFGS: 30 14:59:59 -161.398231 75.4062 BFGS: 31 14:59:59 -162.080372 60.7099 BFGS: 32 14:59:59 -162.172976 55.5378 BFGS: 33 14:59:59 -162.437408 4.6970 BFGS: 34 14:59:59 -162.440982 0.6255 BFGS: 35 14:59:59 -162.441035 0.1176 BFGS: 36 15:00:00 -162.441037 0.0001 BFGS: 37 15:00:00 -162.441037 0.0000 BFGS: 38 15:00:00 -162.441037 0.0000 Minimization converged after 38 steps. Maximum force component: 2.9052040337060576e-29 eV/Angstrom Maximum stress component: 1.316261168352305e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[1.381043863917359, 1.548787668927722e-16, -4.157232983148343e-34], [-0.6905219319586795, 1.196019069893048, -3.291507473025383e-33], [8.60671206525004e-34, -1.0488272295223163e-32, 2.2552801736084995]]) forces = [[-5.81040807e-30 1.00639220e-29 -9.48854592e-30] [-2.90520403e-29 1.00639220e-29 9.48854592e-30]] stress = [ 1.31626117e-09 1.31626117e-09 1.09742660e-09 -1.94971247e-31 -1.46899743e-41 -4.76634816e-25] energy per atom = -81.22051858695627 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0