element(s): ['Al'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.039'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.039, 0, 0], [0, 4.039, 0], [0, 0, 4.039]] ========================================= Step Time Energy fmax BFGS: 0 15:12:40 -294.223125 36.733419 BFGS: 1 15:12:41 -290.590581 32.106658 BFGS: 2 15:12:41 -287.046683 30.153407 BFGS: 3 15:12:41 -283.588453 28.324867 BFGS: 4 15:12:41 -280.212258 26.612140 BFGS: 5 15:12:41 -276.916020 25.005973 BFGS: 6 15:12:41 -273.696012 23.500588 BFGS: 7 15:12:41 -270.550187 24.255659 BFGS: 8 15:12:41 -267.475528 20.761484 BFGS: 9 15:12:41 -264.470227 19.515329 BFGS: 10 15:12:41 -261.531584 18.344023 BFGS: 11 15:12:41 -258.657585 17.242453 BFGS: 12 15:12:41 -255.846142 16.205805 BFGS: 13 15:12:41 -253.095084 15.230084 BFGS: 14 15:12:41 -250.402584 14.311101 BFGS: 15 15:12:41 -247.766783 13.445148 BFGS: 16 15:12:41 -245.185846 12.628820 BFGS: 17 15:12:41 -242.658133 11.858916 BFGS: 18 15:12:41 -240.182032 11.132479 BFGS: 19 15:12:41 -237.755939 10.446782 BFGS: 20 15:12:41 -235.378380 9.799271 BFGS: 21 15:12:41 -233.048235 9.187021 BFGS: 22 15:12:41 -230.763344 8.609079 BFGS: 23 15:12:41 -228.522880 8.062667 BFGS: 24 15:12:41 -226.325510 7.545900 BFGS: 25 15:12:41 -224.169987 7.057003 BFGS: 26 15:12:41 -222.055142 6.594316 BFGS: 27 15:12:41 -219.979853 6.156284 BFGS: 28 15:12:41 -217.942970 5.741479 BFGS: 29 15:12:41 -215.943494 5.348535 BFGS: 30 15:12:41 -213.980358 4.976204 BFGS: 31 15:12:41 -212.052594 4.623302 BFGS: 32 15:12:41 -210.159242 4.288727 BFGS: 33 15:12:41 -208.299583 3.056883 BFGS: 34 15:12:41 -206.472411 2.770969 BFGS: 35 15:12:41 -204.676932 2.500363 BFGS: 36 15:12:41 -202.912480 2.244159 BFGS: 37 15:12:41 -201.178141 2.467708 BFGS: 38 15:12:41 -199.473278 1.771877 BFGS: 39 15:12:41 -197.797006 1.554343 BFGS: 40 15:12:41 -196.148701 1.348301 BFGS: 41 15:12:41 -194.527651 1.153131 BFGS: 42 15:12:41 -192.933169 0.968252 BFGS: 43 15:12:41 -191.364606 0.793112 BFGS: 44 15:12:41 -189.821331 0.627192 BFGS: 45 15:12:41 -188.302749 0.469998 BFGS: 46 15:12:41 -186.808276 0.321068 BFGS: 47 15:12:41 -185.337354 0.179963 BFGS: 48 15:12:41 -183.889407 0.046281 BFGS: 49 15:12:41 -183.393387 0.001658 BFGS: 50 15:12:41 -183.375016 0.000013 BFGS: 51 15:12:41 -183.374875 0.000000 BFGS: 52 15:12:42 -183.374874 0.000000 BFGS: 53 15:12:42 -183.374874 0.000000 BFGS: 54 15:12:42 -183.374874 0.000000 Minimization converged after 54 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.2448192426927736e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.66424695e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.13248694e-34]] cellpar = Cell([[6.480533235481956, 4.536475348931509e-32, 1.4794764551967062e-32], [2.8725117150913313e-32, 6.480533235481954, 2.5773484571109138e-17], [1.0338198570762556e-32, 2.577348457110923e-17, 6.480533235481954]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.24481924e-10 -2.24481924e-10 -2.24481924e-10 -7.52226882e-27 -4.58584109e-36 -1.56567629e-52] energy per atom = -45.84371849863684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0