element(s): ['Ca', 'Zn'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.614', '1.5817955', '0.55907083', '0.16614566'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Zn', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.05907083] [0. 0. 0. ] [0.83385434 0.66770868 0.25 ]] spacegroup = 194 cell = [[5.614, 0, 0], [-2.807, 4.8618666168458, 0], [0, 0, 8.8802]] ========================================= Step Time Energy fmax BFGS: 0 12:59:22 -12.906124 1.324695 BFGS: 1 12:59:22 -12.980845 1.322954 BFGS: 2 12:59:23 -13.177780 1.316498 BFGS: 3 12:59:23 -13.373633 1.307102 BFGS: 4 12:59:23 -13.567904 1.294448 BFGS: 5 12:59:23 -13.760029 1.278187 BFGS: 6 12:59:24 -13.949495 1.258446 BFGS: 7 12:59:24 -14.135563 1.234462 BFGS: 8 12:59:24 -14.317468 1.204994 BFGS: 9 12:59:24 -14.494355 1.170258 BFGS: 10 12:59:25 -14.665326 1.130759 BFGS: 11 12:59:25 -14.829263 1.084350 BFGS: 12 12:59:25 -14.985123 1.030630 BFGS: 13 12:59:25 -15.131754 0.969707 BFGS: 14 12:59:26 -15.267903 0.900326 BFGS: 15 12:59:26 -15.392332 0.822426 BFGS: 16 12:59:26 -15.503841 0.735574 BFGS: 17 12:59:27 -15.601373 0.641103 BFGS: 18 12:59:27 -15.683958 0.535580 BFGS: 19 12:59:27 -15.750701 0.420996 BFGS: 20 12:59:27 -15.800949 0.297221 BFGS: 21 12:59:28 -15.834633 0.240444 BFGS: 22 12:59:28 -15.852840 0.244460 BFGS: 23 12:59:28 -15.859962 0.214204 BFGS: 24 12:59:29 -15.871099 0.181974 BFGS: 25 12:59:29 -15.879197 0.183075 BFGS: 26 12:59:29 -15.882115 0.144245 BFGS: 27 12:59:30 -15.882787 0.124494 BFGS: 28 12:59:30 -15.883727 0.100228 BFGS: 29 12:59:30 -15.885708 0.101415 BFGS: 30 12:59:31 -15.889280 0.107410 BFGS: 31 12:59:31 -15.893263 0.078053 BFGS: 32 12:59:32 -15.895160 0.052686 BFGS: 33 12:59:32 -15.895567 0.030351 BFGS: 34 12:59:32 -15.895648 0.013742 BFGS: 35 12:59:33 -15.895666 0.005462 BFGS: 36 12:59:33 -15.895672 0.001603 BFGS: 37 12:59:33 -15.895673 0.000197 BFGS: 38 12:59:34 -15.895673 0.000035 BFGS: 39 12:59:34 -15.895673 0.000002 BFGS: 40 12:59:34 -15.895673 0.000000 BFGS: 41 12:59:35 -15.895673 0.000000 BFGS: 42 12:59:35 -15.895673 0.000000 Minimization converged after 42 steps. Maximum force component: 1.4614998574540987e-09 eV/Angstrom Maximum stress component: 3.613052917513043e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 6.16842218e-02] [6.66666663e-01 3.33333337e-01 5.61684222e-01] [6.66666663e-01 3.33333337e-01 9.38315778e-01] [3.33333330e-01 6.66666670e-01 4.38315778e-01] [9.99999997e-01 3.33333326e-09 0.00000000e+00] [9.99999997e-01 3.33333326e-09 5.00000000e-01] [8.36858419e-01 6.73716848e-01 2.50000000e-01] [3.26283152e-01 1.63141581e-01 2.50000000e-01] [8.36858419e-01 1.63141581e-01 2.50000000e-01] [1.63141574e-01 3.26283158e-01 7.50000000e-01] [6.73716842e-01 8.36858426e-01 7.50000000e-01] [1.63141574e-01 8.36858426e-01 7.50000000e-01]] cellpar = Cell([[5.068714876198802, 3.8385219154691534e-17, -1.1202213953343502e-37], [-2.534357438099401, 4.389635847328258, -2.0889168463881945e-37], [-1.749037995642354e-36, -7.773416960928993e-36, 8.22969082767534]]) forces = [[-2.49906938e-31 4.32851514e-31 -1.46149986e-09] [ 2.91558094e-31 7.21419189e-32 -1.46149986e-09] [-8.33023126e-32 1.44283838e-31 1.46149986e-09] [-6.45592923e-31 -3.60709595e-32 1.46149986e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.43563059e-26 6.16213297e-10 -3.71868204e-47] [-5.33656369e-10 -3.08106648e-10 -3.38129237e-32] [ 5.33656369e-10 -3.08106648e-10 6.79923163e-48] [-1.43563059e-26 -6.16213297e-10 3.71868204e-47] [ 5.33656369e-10 3.08106648e-10 3.38129237e-32] [-5.33656369e-10 3.08106648e-10 -3.38129237e-32]] stress = [ 1.42594499e-12 1.42594499e-12 -3.61305292e-11 -1.13733182e-34 1.12676527e-48 -1.83140895e-28] energy per atom = -1.3246393962278609 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0