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: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== 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 11:40:12 -88.617846 0.880982 BFGS: 1 11:40:12 -88.683954 0.873730 BFGS: 2 11:40:12 -88.928663 0.839795 BFGS: 3 11:40:12 -89.147440 0.798229 BFGS: 4 11:40:12 -89.340513 0.749912 BFGS: 5 11:40:12 -89.507841 0.696225 BFGS: 6 11:40:12 -89.649612 0.667369 BFGS: 7 11:40:12 -89.766315 0.628906 BFGS: 8 11:40:12 -89.859151 0.584253 BFGS: 9 11:40:12 -89.930182 0.535370 BFGS: 10 11:40:12 -89.982214 0.480625 BFGS: 11 11:40:12 -90.019430 0.417958 BFGS: 12 11:40:12 -90.048393 0.350566 BFGS: 13 11:40:12 -90.078669 0.357695 BFGS: 14 11:40:12 -90.119122 0.316564 BFGS: 15 11:40:12 -90.165228 0.191773 BFGS: 16 11:40:12 -90.183953 0.163439 BFGS: 17 11:40:12 -90.189944 0.130777 BFGS: 18 11:40:12 -90.193587 0.113251 BFGS: 19 11:40:12 -90.198223 0.100222 BFGS: 20 11:40:12 -90.201831 0.085779 BFGS: 21 11:40:12 -90.203635 0.086214 BFGS: 22 11:40:12 -90.204643 0.092722 BFGS: 23 11:40:12 -90.206049 0.093968 BFGS: 24 11:40:13 -90.208257 0.082413 BFGS: 25 11:40:13 -90.210704 0.066085 BFGS: 26 11:40:13 -90.212290 0.077724 BFGS: 27 11:40:13 -90.213090 0.069903 BFGS: 28 11:40:13 -90.213736 0.058884 BFGS: 29 11:40:13 -90.214392 0.056926 BFGS: 30 11:40:13 -90.214806 0.047201 BFGS: 31 11:40:13 -90.214978 0.037877 BFGS: 32 11:40:13 -90.215090 0.031228 BFGS: 33 11:40:13 -90.215272 0.022151 BFGS: 34 11:40:13 -90.215534 0.020433 BFGS: 35 11:40:13 -90.215766 0.020602 BFGS: 36 11:40:13 -90.215872 0.018855 BFGS: 37 11:40:13 -90.215911 0.015901 BFGS: 38 11:40:13 -90.215941 0.011431 BFGS: 39 11:40:13 -90.215971 0.005714 BFGS: 40 11:40:13 -90.215986 0.005400 BFGS: 41 11:40:13 -90.215991 0.006172 BFGS: 42 11:40:13 -90.215993 0.005748 BFGS: 43 11:40:13 -90.215996 0.004118 BFGS: 44 11:40:13 -90.215999 0.001578 BFGS: 45 11:40:13 -90.216000 0.000579 BFGS: 46 11:40:13 -90.216000 0.000398 BFGS: 47 11:40:13 -90.216000 0.000292 BFGS: 48 11:40:13 -90.216000 0.000192 BFGS: 49 11:40:13 -90.216000 0.000138 BFGS: 50 11:40:13 -90.216000 0.000191 BFGS: 51 11:40:13 -90.216000 0.000170 BFGS: 52 11:40:13 -90.216000 0.000117 BFGS: 53 11:40:13 -90.216000 0.000049 BFGS: 54 11:40:13 -90.216000 0.000021 BFGS: 55 11:40:13 -90.216000 0.000011 BFGS: 56 11:40:13 -90.216000 0.000006 BFGS: 57 11:40:13 -90.216000 0.000004 BFGS: 58 11:40:13 -90.216000 0.000003 BFGS: 59 11:40:13 -90.216000 0.000003 BFGS: 60 11:40:13 -90.216000 0.000002 BFGS: 61 11:40:13 -90.216000 0.000002 BFGS: 62 11:40:13 -90.216000 0.000002 BFGS: 63 11:40:13 -90.216000 0.000001 BFGS: 64 11:40:13 -90.216000 0.000000 BFGS: 65 11:40:13 -90.216000 0.000000 BFGS: 66 11:40:13 -90.216000 0.000000 BFGS: 67 11:40:13 -90.216000 0.000000 BFGS: 68 11:40:13 -90.216000 0.000000 BFGS: 69 11:40:13 -90.216000 0.000000 BFGS: 70 11:40:13 -90.216000 0.000000 BFGS: 71 11:40:13 -90.216000 0.000000 Minimization converged after 71 steps. Maximum force component: 9.430422752883713e-09 eV/Angstrom Maximum stress component: 2.8479028593171646e-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 1.28494954e-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] [0.00000000e+00 1.03655424e-54 9.47498583e-01] [3.33333333e-01 6.66666667e-01 9.47498583e-01] [6.66666667e-01 3.33333333e-01 9.47498583e-01] [3.33333333e-01 2.21498305e-32 2.80831917e-01] [1.00000000e+00 3.33333333e-01 2.80831917e-01] [6.66666667e-01 6.66666667e-01 2.80831917e-01] [6.66666667e-01 1.55416018e-32 6.14165250e-01] [1.00000000e+00 6.66666667e-01 6.14165250e-01] [3.33333333e-01 3.33333333e-01 6.14165250e-01]] cellpar = Cell([[7.269057731080758, -6.5871590828791125e-18, 1.1573806006860865e-39], [-3.634528865540379, 6.295188656691607, 2.480070266184952e-38], [8.518284964032722e-40, -1.203696158345914e-37, 5.140000014454569]]) forces = [[ 4.07716650e-50 -5.76133538e-48 2.46019427e-10] [ 2.72012945e-49 -3.84374247e-47 1.64134746e-09] [ 2.72012945e-49 -3.84374247e-47 1.64134746e-09] [-5.90171353e-10 5.35015243e-28 4.18458600e-09] [ 2.95085677e-10 -5.11103384e-10 4.18458600e-09] [ 2.95085677e-10 5.11103384e-10 4.18458600e-09] [ 8.85009647e-10 -8.02402147e-28 -4.26634030e-09] [-4.42504823e-10 7.66440837e-10 -4.26634030e-09] [-4.42504823e-10 -7.66440837e-10 -4.26634030e-09] [-2.38928144e-31 -1.31355969e-47 5.70159281e-10] [-4.66812773e-49 6.59640695e-47 -2.81678492e-09] [-4.66812773e-49 6.59640695e-47 -2.81678492e-09] [-2.72189122e-09 2.46696881e-27 -8.83710311e-09] [ 1.36094561e-09 -2.35722695e-09 -8.83710311e-09] [ 1.36094561e-09 2.35722695e-09 -8.83710311e-09] [ 1.63344776e-09 -1.47980281e-27 9.43042275e-09] [-8.16723880e-10 1.41460726e-09 9.43042275e-09] [-8.16723880e-10 -1.41460726e-09 9.43042275e-09]] stress = [-2.28225424e-11 -2.28225424e-11 -2.84790286e-11 3.59935318e-50 1.66155713e-49 6.68500917e-27] energy per atom = -5.012000000223527 =============================================== 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.