element(s): ['H', 'Ni'] AFLOW prototype label: AB2_mC6_8_a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5055', '0.576451', '0.93945178', '91.6647', '0.99732524', '0.028552073', '0.66672245', '0.68680766', '0.33551475', '0.20064027'] model name: EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Ni', 'Ni'] representative atom coordinates = [[0.00267476 0. 0.97144793] [0.33327755 0. 0.31319234] [0.66448525 0. 0.79935973]] spacegroup = 8 cell = [[4.5055, 0, 0], [0, 2.5972, 0], [-0.12296166379751, 0, 4.2309135797409]] ========================================= Step Time Energy fmax BFGS: 0 13:31:11 -21.851830 0.5666 BFGS: 1 13:31:11 -21.870334 0.5522 BFGS: 2 13:31:11 -21.954029 0.4506 BFGS: 3 13:31:11 -22.001114 0.5696 BFGS: 4 13:31:11 -22.031335 0.6515 BFGS: 5 13:31:11 -22.060743 0.5608 BFGS: 6 13:31:11 -22.088756 0.2974 BFGS: 7 13:31:11 -22.097575 0.1359 BFGS: 8 13:31:11 -22.098982 0.1206 BFGS: 9 13:31:11 -22.099481 0.1124 BFGS: 10 13:31:11 -22.100998 0.0871 BFGS: 11 13:31:11 -22.103253 0.0810 BFGS: 12 13:31:11 -22.105596 0.0689 BFGS: 13 13:31:11 -22.106575 0.0312 BFGS: 14 13:31:11 -22.106742 0.0176 BFGS: 15 13:31:11 -22.106768 0.0157 BFGS: 16 13:31:11 -22.106810 0.0150 BFGS: 17 13:31:11 -22.106887 0.0137 BFGS: 18 13:31:11 -22.106992 0.0144 BFGS: 19 13:31:11 -22.107068 0.0151 BFGS: 20 13:31:11 -22.107098 0.0154 BFGS: 21 13:31:11 -22.107110 0.0143 BFGS: 22 13:31:11 -22.107129 0.0116 BFGS: 23 13:31:11 -22.107159 0.0097 BFGS: 24 13:31:11 -22.107193 0.0121 BFGS: 25 13:31:11 -22.107212 0.0107 BFGS: 26 13:31:11 -22.107218 0.0079 BFGS: 27 13:31:11 -22.107222 0.0056 BFGS: 28 13:31:11 -22.107229 0.0044 BFGS: 29 13:31:11 -22.107236 0.0030 BFGS: 30 13:31:11 -22.107239 0.0014 BFGS: 31 13:31:11 -22.107240 0.0007 BFGS: 32 13:31:11 -22.107240 0.0007 BFGS: 33 13:31:11 -22.107240 0.0007 BFGS: 34 13:31:11 -22.107240 0.0005 BFGS: 35 13:31:11 -22.107240 0.0006 BFGS: 36 13:31:11 -22.107240 0.0003 BFGS: 37 13:31:11 -22.107240 0.0001 BFGS: 38 13:31:11 -22.107240 0.0000 BFGS: 39 13:31:11 -22.107240 0.0000 BFGS: 40 13:31:11 -22.107240 0.0000 BFGS: 41 13:31:11 -22.107240 0.0000 BFGS: 42 13:31:11 -22.107240 0.0000 BFGS: 43 13:31:11 -22.107240 0.0000 BFGS: 44 13:31:11 -22.107240 0.0000 BFGS: 45 13:31:11 -22.107240 0.0000 BFGS: 46 13:31:11 -22.107240 0.0000 BFGS: 47 13:31:11 -22.107240 0.0000 Minimization converged after 47 steps. Maximum force component: 1.8945444848345043e-09 eV/Angstrom Maximum stress component: 3.853536328764625e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.45853170e-04 0.00000000e+00 2.80000000e-02] [5.00145853e-01 5.00000000e-01 2.80000000e-02] [3.33479187e-01 0.00000000e+00 2.82129222e-01] [8.33479187e-01 5.00000000e-01 2.82129222e-01] [6.66812520e-01 0.00000000e+00 7.73870778e-01] [1.66812520e-01 5.00000000e-01 7.73870778e-01]] cellpar = Cell([[4.426014202597533, 5.1321428511439225e-20, 0.0633206178379201], [3.476279365583354e-20, 2.5556219859820684, 1.2273944911384465e-18], [-0.06160697774435453, 1.970564251553801e-18, 4.306233452459785]]) forces = [[ 1.76197738e-09 5.07533011e-29 9.14602582e-11] [ 1.76197738e-09 5.07533011e-29 9.14602582e-11] [ 1.32566862e-10 -5.01538156e-29 -1.11044852e-10] [ 1.32566862e-10 -5.01538156e-29 -1.11044852e-10] [-1.89454448e-09 -5.99472110e-31 1.95846256e-11] [-1.89454448e-09 -5.99472110e-31 1.95846256e-11]] stress = [ 3.85353633e-10 -6.01659291e-11 1.00224774e-10 -1.36509191e-30 9.94574911e-11 -5.52476155e-30] energy per atom = -3.684540051118754 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mC6_8_a_2a, while relaxed is AB2_hP3_164_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.