element(s): ['Mg', 'O'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3247', '1.5341535', '0.50012898', '0.89444102'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.50012898] [0.33333333 0.66666667 0.89444102]] spacegroup = 186 cell = [[3.3247, 0, 0], [-1.66235, 2.8792746599621, 0], [0, 0, 5.1006]] ========================================= Step Time Energy fmax BFGS: 0 15:45:59 -83.903868 1.2215 BFGS: 1 15:45:59 -83.955479 1.0678 BFGS: 2 15:45:59 -84.060751 0.5991 BFGS: 3 15:45:59 -84.098632 0.1416 BFGS: 4 15:45:59 -84.099242 0.1499 BFGS: 5 15:45:59 -84.100519 0.1210 BFGS: 6 15:45:59 -84.101095 0.0778 BFGS: 7 15:45:59 -84.101590 0.0652 BFGS: 8 15:45:59 -84.102080 0.0614 BFGS: 9 15:45:59 -84.102537 0.0362 BFGS: 10 15:45:59 -84.102730 0.0190 BFGS: 11 15:45:59 -84.102783 0.0034 BFGS: 12 15:45:59 -84.102792 0.0002 BFGS: 13 15:45:59 -84.102792 0.0000 BFGS: 14 15:45:59 -84.102789 0.0000 BFGS: 15 15:45:59 -84.102787 0.0000 BFGS: 16 15:45:59 -84.102791 0.0000 BFGS: 17 15:45:59 -84.102788 0.0000 BFGS: 18 15:45:59 -84.102788 0.0000 BFGS: 19 15:45:59 -84.102787 0.0000 BFGS: 20 15:45:59 -84.102792 0.0000 BFGS: 21 15:45:59 -84.102789 0.0000 BFGS: 22 15:45:59 -84.102790 0.0000 BFGS: 23 15:45:59 -84.102790 0.0000 BFGS: 24 15:45:59 -84.102790 0.0000 BFGS: 25 15:45:59 -84.102790 0.0000 BFGS: 26 15:45:59 -84.102790 0.0000 BFGS: 27 15:45:59 -84.102790 0.0000 BFGS: 28 15:45:59 -84.102790 0.0000 BFGS: 29 15:45:59 -84.102790 0.0000 BFGS: 30 15:45:59 -84.102790 0.0000 BFGS: 31 15:45:59 -84.102790 0.0000 BFGS: 32 15:45:59 -84.102790 0.0000 BFGS: 33 15:45:59 -84.102790 0.0000 BFGS: 34 15:45:59 -84.102790 0.0000 Minimization converged after 34 steps. Maximum force component: 9.880920082139253e-09 eV/Angstrom Maximum stress component: 3.815414442319565e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'O', 'O'] basis = [[0.33333333 0.66666667 0.50401519] [0.66666666 0.33333334 0.00401519] [0.33333333 0.66666667 0.89055481] [0.66666666 0.33333334 0.39055481]] cellpar = Cell([[3.211247412112258, 2.257824680228438e-17, -7.884792752047467e-37], [-1.605623706056129, 2.78102183672625, -1.072651686331282e-36], [-5.8408445808771184e-37, 9.60993860198753e-37, 5.049958295178592]]) forces = [[-1.94793984e-23 9.20162939e-24 9.88091818e-09] [ 1.94793984e-23 -9.20162939e-24 9.88091818e-09] [ 7.08341760e-24 -1.22688392e-23 -9.88092008e-09] [-1.41668352e-23 -9.96087498e-41 -9.88092008e-09]] stress = [-2.51220274e-11 -2.51220274e-11 3.81541444e-10 1.17021862e-33 4.50427729e-46 -1.96013741e-27] energy per atom = -21.025697537184968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0