element(s): ['Kr'] AFLOW prototype label: A_hP2_194_c 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: ['4.4346', '1.6462139'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Kr'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.4346, 0, 0], [-2.2173, 3.8404762556225, 0], [0, 0, 7.3003]] ========================================= Step Time Energy fmax BFGS: 0 14:59:05 -0.008728 0.0094 BFGS: 1 14:59:05 -0.008732 0.0094 BFGS: 2 14:59:05 -0.010236 0.0112 BFGS: 3 14:59:05 -0.012050 0.0134 BFGS: 4 14:59:05 -0.014234 0.0163 BFGS: 5 14:59:05 -0.016869 0.0196 BFGS: 6 14:59:05 -0.020044 0.0237 BFGS: 7 14:59:05 -0.023887 0.0287 BFGS: 8 14:59:05 -0.028569 0.0353 BFGS: 9 14:59:05 -0.034311 0.0432 BFGS: 10 14:59:05 -0.041348 0.0533 BFGS: 11 14:59:05 -0.050045 0.0658 BFGS: 12 14:59:05 -0.060781 0.0813 BFGS: 13 14:59:05 -0.074100 0.1016 BFGS: 14 14:59:06 -0.090641 0.1253 BFGS: 15 14:59:06 -0.111020 0.1537 BFGS: 16 14:59:06 -0.135909 0.1862 BFGS: 17 14:59:06 -0.165847 0.2202 BFGS: 18 14:59:06 -0.200678 0.2488 BFGS: 19 14:59:06 -0.238384 0.2649 BFGS: 20 14:59:06 -0.272543 0.2295 BFGS: 21 14:59:06 -0.286344 0.1004 BFGS: 22 14:59:06 -0.286869 0.1054 BFGS: 23 14:59:06 -0.287125 0.0891 BFGS: 24 14:59:06 -0.287586 0.0536 BFGS: 25 14:59:06 -0.288068 0.0504 BFGS: 26 14:59:06 -0.288464 0.0261 BFGS: 27 14:59:06 -0.288571 0.0053 BFGS: 28 14:59:06 -0.288576 0.0004 BFGS: 29 14:59:06 -0.288576 0.0000 BFGS: 30 14:59:06 -0.288576 0.0000 BFGS: 31 14:59:06 -0.288576 0.0000 BFGS: 32 14:59:06 -0.288576 0.0000 Minimization converged after 32 steps. Maximum force component: 3.476460661531123e-33 eV/Angstrom Maximum stress component: 5.459634362834507e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Kr', 'Kr'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.2563519714609948, 4.671589415086982e-16, -1.3472704347410662e-36], [-1.1281759857304972, 1.954058127164321, -1.0018158502096233e-36], [-6.807474029086247e-38, -1.4259765374762388e-35, 3.6846808413337127]]) forces = [[ 3.47646066e-33 -2.00713550e-33 -3.54838042e-70] [ 3.47646066e-33 -2.00713550e-33 -3.54838042e-70]] stress = [ 3.20442456e-11 3.20442456e-11 5.45963436e-11 -6.32328716e-46 -2.45028610e-46 -1.72604438e-26] energy per atom = -0.1442882079111589 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0