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 15:52:33 -0.307998 0.422461 BFGS: 1 15:52:33 -0.315707 0.431472 BFGS: 2 15:52:33 -0.386300 0.515185 BFGS: 3 15:52:33 -0.470774 0.617954 BFGS: 4 15:52:33 -0.572335 0.744786 BFGS: 5 15:52:33 -0.695036 0.902188 BFGS: 6 15:52:33 -0.846908 1.167346 BFGS: 7 15:52:33 -1.040277 1.429602 BFGS: 8 15:52:33 -1.277750 1.761144 BFGS: 9 15:52:33 -1.571149 2.183128 BFGS: 10 15:52:33 -1.935947 2.724060 BFGS: 11 15:52:33 -2.394978 3.508833 BFGS: 12 15:52:33 -2.966380 4.432470 BFGS: 13 15:52:33 -3.717884 5.818367 BFGS: 14 15:52:33 -4.701616 7.478184 BFGS: 15 15:52:33 -5.973750 9.978745 BFGS: 16 15:52:33 -7.631586 13.026469 BFGS: 17 15:52:33 -9.818407 17.165048 BFGS: 18 15:52:33 -12.724287 22.846590 BFGS: 19 15:52:33 -16.617598 30.786259 BFGS: 20 15:52:33 -21.858571 41.683114 BFGS: 21 15:52:33 -29.148179 57.488379 BFGS: 22 15:52:33 -39.007405 79.503461 BFGS: 23 15:52:33 -52.455515 108.082563 BFGS: 24 15:52:33 -67.386844 141.712715 BFGS: 25 15:52:33 -84.492398 171.379473 BFGS: 26 15:52:33 -95.269671 190.812225 BFGS: 27 15:52:33 -121.259184 215.495117 BFGS: 28 15:52:33 -150.697466 183.840240 BFGS: 29 15:52:33 -159.803026 152.666643 BFGS: 30 15:52:34 -161.398231 75.406239 BFGS: 31 15:52:34 -162.080372 60.709900 BFGS: 32 15:52:34 -162.172976 55.537771 BFGS: 33 15:52:34 -162.437408 4.697009 BFGS: 34 15:52:34 -162.440982 0.625513 BFGS: 35 15:52:34 -162.441035 0.117631 BFGS: 36 15:52:34 -162.441037 0.000106 BFGS: 37 15:52:34 -162.441037 0.000001 BFGS: 38 15:52:34 -162.441037 0.000000 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