element(s): ['H'] AFLOW prototype label: A_tP1_123_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1695', '0.94664774'] model name: EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0 0 0]] spacegroup = 123 cell = [[3.1695, 0, 0], [0, 3.1695, 0], [0, 0, 3.0004]] ========================================= Step Time Energy fmax BFGS: 0 17:45:50 -0.468412 0.730004 BFGS: 1 17:45:50 -0.490508 0.774998 BFGS: 2 17:45:50 -0.639132 1.032520 BFGS: 3 17:45:50 -0.791875 1.126403 BFGS: 4 17:45:50 -0.969422 1.271766 BFGS: 5 17:45:50 -1.155632 1.282579 BFGS: 6 17:45:50 -1.334106 1.630130 BFGS: 7 17:45:50 -1.428699 0.296447 BFGS: 8 17:45:50 -1.430222 0.180575 BFGS: 9 17:45:50 -1.431604 0.049748 BFGS: 10 17:45:50 -1.431930 0.115316 BFGS: 11 17:45:50 -1.432773 0.163820 BFGS: 12 17:45:50 -1.434002 0.264562 BFGS: 13 17:45:50 -1.433959 0.165196 BFGS: 14 17:45:50 -1.433478 0.122216 BFGS: 15 17:45:50 -1.434794 0.035765 BFGS: 16 17:45:50 -1.434806 0.028594 BFGS: 17 17:45:50 -1.434832 0.006200 BFGS: 18 17:45:50 -1.434832 0.001291 BFGS: 19 17:45:50 -1.434832 0.000058 BFGS: 20 17:45:50 -1.434832 0.000001 BFGS: 21 17:45:50 -1.434832 0.000000 BFGS: 22 17:45:50 -1.434832 0.000000 Minimization converged after 22 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.287747361862717e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H'] basis = [[0. 0. 0.]] cellpar = Cell([[2.12394936603783, 7.09880469359968e-35, -1.8690240232818603e-32], [6.543065468539909e-34, 2.12394936603783, -1.5111276993367906e-17], [-8.092623560234404e-33, -1.6775199395849054e-17, 2.123949366103473]]) forces = [[0. 0. 0.]] stress = [ 3.38234590e-12 3.38234590e-12 6.28774736e-11 -3.65368648e-26 -4.26925573e-35 2.47512129e-50] energy per atom = -1.434832442225883 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.