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: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== 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 14:44:58 -85.744020 1.222650 BFGS: 1 14:44:58 -85.861789 0.951862 BFGS: 2 14:44:58 -86.058080 0.328603 BFGS: 3 14:44:58 -86.089568 0.296981 BFGS: 4 14:44:58 -86.102341 0.352063 BFGS: 5 14:44:58 -86.144637 0.407253 BFGS: 6 14:44:58 -86.180746 0.440164 BFGS: 7 14:44:58 -86.211809 0.334110 BFGS: 8 14:44:58 -86.232079 0.320370 BFGS: 9 14:44:58 -86.254579 0.346075 BFGS: 10 14:44:58 -86.279992 0.310578 BFGS: 11 14:44:58 -86.301160 0.233278 BFGS: 12 14:44:58 -86.316828 0.403459 BFGS: 13 14:44:58 -86.334448 0.506466 BFGS: 14 14:44:58 -86.360560 0.490624 BFGS: 15 14:44:58 -86.387012 0.310185 BFGS: 16 14:44:58 -86.406549 0.220847 BFGS: 17 14:44:58 -86.414838 0.333061 BFGS: 18 14:44:58 -86.420175 0.344247 BFGS: 19 14:44:58 -86.426436 0.271167 BFGS: 20 14:44:58 -86.430958 0.141908 BFGS: 21 14:44:59 -86.432995 0.088599 BFGS: 22 14:44:59 -86.433969 0.112762 BFGS: 23 14:44:59 -86.435068 0.120641 BFGS: 24 14:44:59 -86.436322 0.095851 BFGS: 25 14:44:59 -86.437239 0.047640 BFGS: 26 14:44:59 -86.437660 0.041525 BFGS: 27 14:44:59 -86.437908 0.039402 BFGS: 28 14:44:59 -86.438172 0.036566 BFGS: 29 14:44:59 -86.438396 0.033334 BFGS: 30 14:44:59 -86.438543 0.030549 BFGS: 31 14:44:59 -86.438666 0.027750 BFGS: 32 14:44:59 -86.438855 0.028279 BFGS: 33 14:44:59 -86.439140 0.024966 BFGS: 34 14:44:59 -86.439409 0.020180 BFGS: 35 14:44:59 -86.439520 0.010453 BFGS: 36 14:44:59 -86.439539 0.005008 BFGS: 37 14:44:59 -86.439544 0.006086 BFGS: 38 14:44:59 -86.439553 0.006277 BFGS: 39 14:44:59 -86.439564 0.004598 BFGS: 40 14:44:59 -86.439573 0.003986 BFGS: 41 14:44:59 -86.439576 0.002252 BFGS: 42 14:44:59 -86.439576 0.001288 BFGS: 43 14:44:59 -86.439577 0.001003 BFGS: 44 14:44:59 -86.439577 0.000781 BFGS: 45 14:44:59 -86.439577 0.000610 BFGS: 46 14:44:59 -86.439577 0.000547 BFGS: 47 14:44:59 -86.439577 0.000646 BFGS: 48 14:44:59 -86.439577 0.000562 BFGS: 49 14:44:59 -86.439578 0.000272 BFGS: 50 14:44:59 -86.439578 0.000207 BFGS: 51 14:44:59 -86.439578 0.000178 BFGS: 52 14:44:59 -86.439578 0.000176 BFGS: 53 14:44:59 -86.439578 0.000176 BFGS: 54 14:44:59 -86.439578 0.000116 BFGS: 55 14:45:00 -86.439578 0.000047 BFGS: 56 14:45:00 -86.439578 0.000010 BFGS: 57 14:45:00 -86.439578 0.000001 BFGS: 58 14:45:00 -86.439578 0.000001 BFGS: 59 14:45:00 -86.439578 0.000001 BFGS: 60 14:45:00 -86.439578 0.000000 BFGS: 61 14:45:00 -86.439578 0.000000 BFGS: 62 14:45:00 -86.439578 0.000000 BFGS: 63 14:45:00 -86.439578 0.000000 BFGS: 64 14:45:00 -86.439578 0.000000 BFGS: 65 14:45:00 -86.439578 0.000000 BFGS: 66 14:45:00 -86.439578 0.000000 BFGS: 67 14:45:00 -86.439578 0.000000 BFGS: 68 14:45:00 -86.439578 0.000000 BFGS: 69 14:45:00 -86.439578 0.000000 BFGS: 70 14:45:00 -86.439578 0.000000 BFGS: 71 14:45:00 -86.439578 0.000000 BFGS: 72 14:45:00 -86.439578 0.000000 BFGS: 73 14:45:00 -86.439578 0.000000 BFGS: 74 14:45:00 -86.439578 0.000000 BFGS: 75 14:45:00 -86.439578 0.000000 BFGS: 76 14:45:00 -86.439578 0.000000 BFGS: 77 14:45:00 -86.439578 0.000000 Minimization converged after 77 steps. Maximum force component: 9.062632125725158e-09 eV/Angstrom Maximum stress component: 3.479395120839498e-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 = [[2.03752354e-36 5.16836991e-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 3.95658107e-32 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] [2.53833311e-37 4.84534679e-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 2.90785332e-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 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([[7.464255910549138, -3.644303818857781e-18, -7.208799610636228e-41], [-3.732127955274569, 6.464235238883711, -3.438643261477484e-38], [-6.666673119612413e-41, 1.0104038975882449e-36, 5.278025970893627]]) forces = [[-2.45344153e-31 -4.35718346e-46 -2.27667864e-09] [ 3.20373131e-50 -4.85558921e-46 -2.53640411e-09] [ 3.20373131e-50 -4.85558921e-46 -2.53640411e-09] [ 2.55586603e-09 -1.24871069e-27 2.07734500e-09] [-1.27793302e-09 2.21344491e-09 2.07734500e-09] [-1.27793302e-09 -2.21344491e-09 2.07734500e-09] [-2.16844824e-09 1.05871025e-27 7.79520836e-09] [ 1.08422412e-09 -1.87793126e-09 7.79520836e-09] [ 1.08422412e-09 1.87793126e-09 7.79520836e-09] [ 2.45344153e-31 5.45885508e-46 2.85215657e-09] [-4.69720686e-50 7.11910729e-46 3.71879337e-09] [-4.69720686e-50 7.11910729e-46 3.71879337e-09] [ 2.08161332e-09 -1.01588953e-27 -1.79000676e-09] [-1.04080666e-09 1.80273001e-09 -1.79000676e-09] [-1.04080666e-09 -1.80273001e-09 -1.79000676e-09] [-2.57736133e-09 1.25835554e-27 -9.06263213e-09] [ 1.28868067e-09 -2.23206039e-09 -9.06263213e-09] [ 1.28868067e-09 2.23206039e-09 -9.06263213e-09]] stress = [ 2.76708181e-11 2.76708181e-11 3.47939512e-11 2.83995126e-49 1.86988162e-48 -9.55979061e-27] energy per atom = -4.8021987548263505 =============================================== 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.