element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_hP18_157_ab2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3975', '0.72816492', '0.54916811', '0.0034998236', '0.37822799', '0.91361595', '0.31559392', '0.81503935', '0.64430948', '0.091816939', '0.3187876', '0.29856606', '0.65563061', '0.60078388'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.54916811] [0.33333333 0.66666667 0.37822799] [0.31559392 0. 0.81503935] [0.64430948 0. 0.09181694] [0. 0. 0.00349982] [0.33333333 0.66666667 0.91361595] [0.3187876 0. 0.29856606] [0.65563061 0. 0.60078388]] spacegroup = 157 cell = [[7.3975, 0, 0], [-3.69875, 6.4064229244954, 0], [0, 0, 5.3866]] ========================================= Step Time Energy fmax BFGS: 0 12:42:38 -189.878439 24.551722 BFGS: 1 12:42:38 -196.121912 16.812871 BFGS: 2 12:42:38 -199.006055 15.130372 BFGS: 3 12:42:38 -201.270531 13.580842 BFGS: 4 12:42:39 -203.277492 12.194059 BFGS: 5 12:42:39 -205.066250 10.879836 BFGS: 6 12:42:39 -206.657266 9.627078 BFGS: 7 12:42:39 -208.084258 8.460300 BFGS: 8 12:42:40 -209.335576 7.353386 BFGS: 9 12:42:40 -210.430102 6.320003 BFGS: 10 12:42:40 -211.371752 5.337187 BFGS: 11 12:42:40 -212.170715 4.410848 BFGS: 12 12:42:41 -212.834417 3.541158 BFGS: 13 12:42:41 -213.371510 2.720671 BFGS: 14 12:42:41 -213.787885 1.940452 BFGS: 15 12:42:41 -214.090421 1.206595 BFGS: 16 12:42:41 -214.285534 0.627228 BFGS: 17 12:42:42 -214.378931 0.712828 BFGS: 18 12:42:42 -214.394046 0.479044 BFGS: 19 12:42:42 -214.406145 0.456390 BFGS: 20 12:42:42 -214.424920 0.361721 BFGS: 21 12:42:42 -214.438442 0.157564 BFGS: 22 12:42:42 -214.440325 0.125161 BFGS: 23 12:42:43 -214.441082 0.091626 BFGS: 24 12:42:43 -214.441304 0.051037 BFGS: 25 12:42:43 -214.441371 0.037948 BFGS: 26 12:42:43 -214.441420 0.024780 BFGS: 27 12:42:44 -214.441451 0.025458 BFGS: 28 12:42:44 -214.441461 0.012925 BFGS: 29 12:42:45 -214.441463 0.003778 BFGS: 30 12:42:45 -214.441463 0.000632 BFGS: 31 12:42:46 -214.441463 0.000208 BFGS: 32 12:42:46 -214.441463 0.000056 BFGS: 33 12:42:47 -214.441463 0.000020 BFGS: 34 12:42:47 -214.441463 0.000005 BFGS: 35 12:42:47 -214.441463 0.000002 BFGS: 36 12:42:47 -214.441463 0.000001 BFGS: 37 12:42:48 -214.441463 0.000000 BFGS: 38 12:42:48 -214.441463 0.000000 BFGS: 39 12:42:48 -214.441463 0.000000 BFGS: 40 12:42:48 -214.441463 0.000000 BFGS: 41 12:42:48 -214.441463 0.000000 BFGS: 42 12:42:49 -214.441463 0.000000 BFGS: 43 12:42:49 -214.441463 0.000000 BFGS: 44 12:42:49 -214.441463 0.000000 BFGS: 45 12:42:49 -214.441463 0.000000 Minimization converged after 45 steps. Maximum force component: 5.790522240899707e-09 eV/Angstrom Maximum stress component: 2.8521750627374855e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.87070753e-53 3.73878007e-53 4.47498583e-01] [3.33333333e-01 6.66666667e-01 4.47498583e-01] [6.66666667e-01 3.33333333e-01 4.47498583e-01] [3.33333333e-01 0.00000000e+00 7.80831917e-01] [1.00000000e+00 3.33333333e-01 7.80831917e-01] [6.66666667e-01 6.66666667e-01 7.80831917e-01] [6.66666667e-01 8.73596123e-33 1.14165250e-01] [1.00000000e+00 6.66666667e-01 1.14165250e-01] [3.33333333e-01 3.33333333e-01 1.14165250e-01] [2.51555238e-36 0.00000000e+00 9.47498583e-01] [3.33333333e-01 6.66666667e-01 9.47498583e-01] [6.66666667e-01 3.33333333e-01 9.47498583e-01] [3.33333333e-01 0.00000000e+00 2.80831917e-01] [1.00000000e+00 3.33333333e-01 2.80831917e-01] [6.66666667e-01 6.66666667e-01 2.80831917e-01] [6.66666667e-01 0.00000000e+00 6.14165250e-01] [1.00000000e+00 6.66666667e-01 6.14165250e-01] [3.33333333e-01 3.33333333e-01 6.14165250e-01]] cellpar = Cell([[7.738761350080108, -2.549744333234845e-17, -4.733199433213794e-40], [-3.869380675040054, 6.701963922994542, -3.906317788400479e-37], [-3.3523164192230747e-40, 1.5179251406993063e-36, 5.4721306286120575]]) forces = [[-1.03173450e-50 4.67168231e-47 1.68414470e-10] [-1.01746771e-30 -6.57637865e-46 -2.38287420e-09] [ 1.45978757e-49 -6.60990187e-46 -2.38287420e-09] [-1.10870230e-09 3.65291975e-27 -1.24225857e-09] [ 5.54351152e-10 -9.60164360e-10 -1.24225857e-09] [ 5.54351152e-10 9.60164360e-10 -1.24225857e-09] [-9.89652273e-11 3.26067721e-28 3.00382023e-09] [ 4.94826136e-11 -8.57064009e-11 3.00382023e-09] [ 4.94826136e-11 8.57064009e-11 3.00382023e-09] [ 3.54736831e-49 -1.60624442e-45 -5.79052224e-09] [ 1.52620157e-30 -1.76230578e-30 -1.93930427e-09] [-2.03493543e-30 -5.31242802e-46 -1.93930427e-09] [ 1.72353370e-09 -5.67864816e-27 3.77146164e-10] [-8.61766851e-10 1.49262397e-09 3.77146164e-10] [-8.61766851e-10 -1.49262397e-09 3.77146164e-10] [-1.08928888e-09 3.58895697e-27 2.61678195e-09] [ 5.44644439e-10 -9.43351841e-10 2.61678195e-09] [ 5.44644439e-10 9.43351841e-10 2.61678195e-09]] stress = [ 2.85217506e-11 2.85217506e-11 -3.04049517e-13 -7.98492644e-48 -1.74932577e-50 -5.92165857e-27] energy per atom = -11.913414604857044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP18_157_ab2c_ab2c, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.