element(s): ['Ca'] 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: ['3.8897', '1.6595367'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.8897, 0, 0], [-1.94485, 3.3685790131003, 0], [0, 0, 6.4551]] ========================================= Step Time Energy fmax BFGS: 0 14:48:57 -17.183866 3.8195 BFGS: 1 14:48:57 -16.768333 3.3790 BFGS: 2 14:48:57 -16.372047 2.9931 BFGS: 3 14:48:57 -15.993858 2.7796 BFGS: 4 14:48:57 -15.632430 2.4597 BFGS: 5 14:48:57 -15.286909 2.1776 BFGS: 6 14:48:57 -14.956370 1.9028 BFGS: 7 14:48:57 -14.639732 1.6828 BFGS: 8 14:48:57 -14.336238 1.4875 BFGS: 9 14:48:57 -14.045131 1.1330 BFGS: 10 14:48:57 -13.765748 0.9932 BFGS: 11 14:48:57 -13.497293 0.8684 BFGS: 12 14:48:57 -13.239104 0.8981 BFGS: 13 14:48:57 -12.990640 0.7154 BFGS: 14 14:48:57 -12.751417 0.6181 BFGS: 15 14:48:57 -12.520703 0.6008 BFGS: 16 14:48:57 -12.298383 0.4530 BFGS: 17 14:48:57 -12.083807 0.3830 BFGS: 18 14:48:57 -11.876628 0.3203 BFGS: 19 14:48:57 -11.676471 0.2639 BFGS: 20 14:48:57 -11.483153 0.1383 BFGS: 21 14:48:57 -11.296172 0.1330 BFGS: 22 14:48:57 -11.115158 0.0926 BFGS: 23 14:48:57 -10.939948 0.0563 BFGS: 24 14:48:57 -10.770269 0.0236 BFGS: 25 14:48:57 -10.665895 0.0048 BFGS: 26 14:48:57 -10.656432 0.0062 BFGS: 27 14:48:57 -10.655564 0.0063 BFGS: 28 14:48:57 -10.650306 0.0067 BFGS: 29 14:48:57 -10.646452 0.0064 BFGS: 30 14:48:57 -10.645163 0.0046 BFGS: 31 14:48:57 -10.650606 0.0018 BFGS: 32 14:48:57 -10.657963 0.0008 BFGS: 33 14:48:57 -10.660633 0.0002 BFGS: 34 14:48:57 -10.660661 0.0000 BFGS: 35 14:48:57 -10.660515 0.0000 BFGS: 36 14:48:57 -10.660496 0.0000 BFGS: 37 14:48:57 -10.660498 0.0000 BFGS: 38 14:48:57 -10.660499 0.0000 BFGS: 39 14:48:57 -10.660499 0.0000 BFGS: 40 14:48:57 -10.660499 0.0000 BFGS: 41 14:48:57 -10.660499 0.0000 BFGS: 42 14:48:57 -10.660499 0.0000 BFGS: 43 14:48:57 -10.660499 0.0000 BFGS: 44 14:48:57 -10.660499 0.0000 BFGS: 45 14:48:57 -10.660499 0.0000 BFGS: 46 14:48:57 -10.660499 0.0000 BFGS: 47 14:48:57 -10.660499 0.0000 BFGS: 48 14:48:57 -10.660499 0.0000 BFGS: 49 14:48:57 -10.660499 0.0000 BFGS: 50 14:48:57 -10.660499 0.0000 BFGS: 51 14:48:57 -10.660499 0.0000 BFGS: 52 14:48:57 -10.660499 0.0000 BFGS: 53 14:48:57 -10.660499 0.0000 BFGS: 54 14:48:57 -10.660499 0.0000 BFGS: 55 14:48:57 -10.660499 0.0000 BFGS: 56 14:48:57 -10.660499 0.0000 BFGS: 57 14:48:57 -10.660499 0.0000 BFGS: 58 14:48:57 -10.660499 0.0000 BFGS: 59 14:48:58 -10.660499 0.0000 BFGS: 60 14:48:58 -10.660499 0.0000 BFGS: 61 14:48:58 -10.660499 0.0000 BFGS: 62 14:48:58 -10.660499 0.0000 BFGS: 63 14:48:58 -10.660499 0.0000 BFGS: 64 14:48:58 -10.660499 0.0000 BFGS: 65 14:48:58 -10.660499 0.0000 BFGS: 66 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14:49:49 -10.660499 0.0000 BFGS: 9990 14:49:49 -10.660499 0.0000 BFGS: 9991 14:49:49 -10.660499 0.0000 BFGS: 9992 14:49:49 -10.660499 0.0000 BFGS: 9993 14:49:49 -10.660499 0.0000 BFGS: 9994 14:49:49 -10.660499 0.0000 BFGS: 9995 14:49:49 -10.660499 0.0000 BFGS: 9996 14:49:49 -10.660499 0.0000 BFGS: 9997 14:49:49 -10.660499 0.0000 BFGS: 9998 14:49:49 -10.660499 0.0000 BFGS: 9999 14:49:49 -10.660499 0.0000 BFGS: 10000 14:49:49 -10.660499 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.286319685261544e-23 eV/Angstrom Maximum stress component: 2.1139204726561134e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[6.301994747319727, 1.5138009349083054e-16, -2.6905512666031483e-35], [-3.1509973736598633, 5.457687545694979, -2.419610641541524e-35], [-1.4444124162699548e-35, -1.4029695829631537e-34, 10.309524588131866]]) forces = [[-8.28631969e-23 7.12913738e-23 -1.38017356e-58] [ 8.28631969e-23 -7.12913738e-23 1.38017356e-58]] stress = [-5.98365417e-11 -5.98365417e-11 -2.11392047e-10 2.85240988e-36 9.88103768e-37 -2.28240975e-26] energy per atom = -5.3302493708100425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0