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 15:27:00 -189.878439 24.5517 BFGS: 1 15:27:00 -196.121912 16.8129 BFGS: 2 15:27:00 -199.006055 15.1304 BFGS: 3 15:27:00 -201.270531 13.5808 BFGS: 4 15:27:00 -203.277492 12.1941 BFGS: 5 15:27:00 -205.066250 10.8798 BFGS: 6 15:27:00 -206.657266 9.6271 BFGS: 7 15:27:00 -208.084258 8.4603 BFGS: 8 15:27:00 -209.335576 7.3534 BFGS: 9 15:27:00 -210.430102 6.3200 BFGS: 10 15:27:00 -211.371752 5.3372 BFGS: 11 15:27:00 -212.170715 4.4108 BFGS: 12 15:27:00 -212.834417 3.5412 BFGS: 13 15:27:00 -213.371510 2.7207 BFGS: 14 15:27:00 -213.787885 1.9405 BFGS: 15 15:27:00 -214.090421 1.2066 BFGS: 16 15:27:00 -214.285534 0.6272 BFGS: 17 15:27:00 -214.378931 0.7128 BFGS: 18 15:27:00 -214.394046 0.4790 BFGS: 19 15:27:00 -214.406145 0.4564 BFGS: 20 15:27:00 -214.424920 0.3617 BFGS: 21 15:27:00 -214.438442 0.1576 BFGS: 22 15:27:00 -214.440325 0.1252 BFGS: 23 15:27:00 -214.441082 0.0916 BFGS: 24 15:27:00 -214.441304 0.0510 BFGS: 25 15:27:00 -214.441371 0.0379 BFGS: 26 15:27:00 -214.441420 0.0248 BFGS: 27 15:27:00 -214.441451 0.0255 BFGS: 28 15:27:00 -214.441461 0.0129 BFGS: 29 15:27:00 -214.441463 0.0038 BFGS: 30 15:27:00 -214.441463 0.0006 BFGS: 31 15:27:00 -214.441463 0.0002 BFGS: 32 15:27:01 -214.441463 0.0001 BFGS: 33 15:27:01 -214.441463 0.0000 BFGS: 34 15:27:01 -214.441463 0.0000 BFGS: 35 15:27:01 -214.441463 0.0000 BFGS: 36 15:27:01 -214.441463 0.0000 BFGS: 37 15:27:01 -214.441463 0.0000 BFGS: 38 15:27:01 -214.441463 0.0000 BFGS: 39 15:27:01 -214.441463 0.0000 BFGS: 40 15:27:01 -214.441463 0.0000 BFGS: 41 15:27:01 -214.441463 0.0000 BFGS: 42 15:27:01 -214.441463 0.0000 BFGS: 43 15:27:01 -214.441463 0.0000 BFGS: 44 15:27:01 -214.441463 0.0000 BFGS: 45 15:27:01 -214.441463 0.0000 Minimization converged after 45 steps. Maximum force component: 5.790598273992288e-09 eV/Angstrom Maximum stress component: 2.8521443634106665e-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 = [[0.00000000e+00 0.00000000e+00 4.47498583e-01] [3.33333333e-01 6.66666667e-01 4.47498583e-01] [6.66666667e-01 3.33333333e-01 4.47498583e-01] [3.33333333e-01 5.97724580e-33 7.80831917e-01] [1.00000000e+00 3.33333333e-01 7.80831917e-01] [6.66666667e-01 6.66666667e-01 7.80831917e-01] [6.66666667e-01 0.00000000e+00 1.14165250e-01] [1.00000000e+00 6.66666667e-01 1.14165250e-01] [3.33333333e-01 3.33333333e-01 1.14165250e-01] [4.60555032e-38 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([[7.738761350080107, -2.2990237515435554e-17, 5.298800273901248e-39], [-3.8693806750400537, 6.701963922994541, 3.14580868065107e-36], [3.903615277553724e-39, 7.315988359435751e-38, 5.472130628612059]]) forces = [[ 1.20171670e-49 2.25220592e-48 1.68457963e-10] [-1.69988170e-48 -3.18584539e-47 -2.38291278e-09] [ 2.03493543e-30 -3.79038204e-47 -2.38291278e-09] [-1.10866029e-09 3.29183497e-27 -1.24216240e-09] [ 5.54330143e-10 -9.60127971e-10 -1.24216240e-09] [ 5.54330143e-10 9.60127971e-10 -1.24216240e-09] [-9.90082659e-11 2.94132801e-28 3.00375916e-09] [ 4.95041329e-11 -8.57436734e-11 3.00375916e-09] [ 4.95041329e-11 8.57436734e-11 3.00375916e-09] [-4.13079830e-48 -7.74176503e-47 -5.79059827e-09] [-1.38339423e-48 -2.59269814e-47 -1.93925718e-09] [-1.38339423e-48 -2.59269814e-47 -1.93925718e-09] [ 1.72355666e-09 -5.12032550e-27 3.77055301e-10] [-8.61778332e-10 1.49264386e-09 3.77055301e-10] [-8.61778332e-10 -1.49264386e-09 3.77055301e-10] [-1.08933848e-09 3.23267163e-27 2.61684422e-09] [ 5.44669240e-10 -9.43394797e-10 2.61684422e-09] [ 5.44669240e-10 9.43394797e-10 2.61684422e-09]] stress = [ 2.85214436e-11 2.85214436e-11 -3.00087613e-13 -3.61367940e-49 -6.20649124e-50 -6.28370368e-27] energy per atom = -11.913414604857042 =============================================== 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.