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 16:25:48 -21.851830 0.566625 BFGS: 1 16:25:49 -21.870334 0.552226 BFGS: 2 16:25:49 -21.954029 0.450555 BFGS: 3 16:25:49 -22.001114 0.569588 BFGS: 4 16:25:49 -22.031335 0.651537 BFGS: 5 16:25:49 -22.060743 0.560791 BFGS: 6 16:25:49 -22.088756 0.297352 BFGS: 7 16:25:49 -22.097575 0.135939 BFGS: 8 16:25:49 -22.098982 0.120565 BFGS: 9 16:25:49 -22.099481 0.112365 BFGS: 10 16:25:49 -22.100998 0.087086 BFGS: 11 16:25:49 -22.103253 0.081008 BFGS: 12 16:25:49 -22.105596 0.068949 BFGS: 13 16:25:49 -22.106575 0.031172 BFGS: 14 16:25:50 -22.106742 0.017593 BFGS: 15 16:25:50 -22.106768 0.015673 BFGS: 16 16:25:50 -22.106810 0.015003 BFGS: 17 16:25:50 -22.106887 0.013746 BFGS: 18 16:25:50 -22.106992 0.014368 BFGS: 19 16:25:50 -22.107068 0.015131 BFGS: 20 16:25:50 -22.107098 0.015436 BFGS: 21 16:25:50 -22.107110 0.014286 BFGS: 22 16:25:50 -22.107129 0.011552 BFGS: 23 16:25:50 -22.107159 0.009686 BFGS: 24 16:25:50 -22.107193 0.012099 BFGS: 25 16:25:50 -22.107212 0.010671 BFGS: 26 16:25:51 -22.107218 0.007894 BFGS: 27 16:25:51 -22.107222 0.005554 BFGS: 28 16:25:51 -22.107229 0.004384 BFGS: 29 16:25:51 -22.107236 0.002992 BFGS: 30 16:25:51 -22.107239 0.001438 BFGS: 31 16:25:51 -22.107240 0.000740 BFGS: 32 16:25:51 -22.107240 0.000724 BFGS: 33 16:25:51 -22.107240 0.000679 BFGS: 34 16:25:51 -22.107240 0.000510 BFGS: 35 16:25:51 -22.107240 0.000581 BFGS: 36 16:25:51 -22.107240 0.000337 BFGS: 37 16:25:52 -22.107240 0.000084 BFGS: 38 16:25:52 -22.107240 0.000022 BFGS: 39 16:25:52 -22.107240 0.000026 BFGS: 40 16:25:52 -22.107240 0.000026 BFGS: 41 16:25:52 -22.107240 0.000024 BFGS: 42 16:25:52 -22.107240 0.000018 BFGS: 43 16:25:52 -22.107240 0.000008 BFGS: 44 16:25:52 -22.107240 0.000003 BFGS: 45 16:25:52 -22.107240 0.000000 BFGS: 46 16:25:52 -22.107240 0.000000 BFGS: 47 16:25:52 -22.107240 0.000000 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.