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 17:25:53 -12.906124 1.3247 BFGS: 1 17:25:53 -12.980845 1.3230 BFGS: 2 17:25:53 -13.177780 1.3165 BFGS: 3 17:25:53 -13.373633 1.3071 BFGS: 4 17:25:54 -13.567904 1.2944 BFGS: 5 17:25:54 -13.760029 1.2782 BFGS: 6 17:25:54 -13.949495 1.2584 BFGS: 7 17:25:54 -14.135563 1.2345 BFGS: 8 17:25:54 -14.317468 1.2050 BFGS: 9 17:25:54 -14.494355 1.1703 BFGS: 10 17:25:54 -14.665326 1.1308 BFGS: 11 17:25:54 -14.829263 1.0843 BFGS: 12 17:25:54 -14.985123 1.0306 BFGS: 13 17:25:54 -15.131754 0.9697 BFGS: 14 17:25:54 -15.267903 0.9003 BFGS: 15 17:25:54 -15.392332 0.8224 BFGS: 16 17:25:54 -15.503841 0.7356 BFGS: 17 17:25:54 -15.601373 0.6411 BFGS: 18 17:25:54 -15.683958 0.5356 BFGS: 19 17:25:54 -15.750701 0.4210 BFGS: 20 17:25:54 -15.800949 0.2972 BFGS: 21 17:25:54 -15.834633 0.2404 BFGS: 22 17:25:54 -15.852840 0.2445 BFGS: 23 17:25:54 -15.859962 0.2142 BFGS: 24 17:25:54 -15.871099 0.1820 BFGS: 25 17:25:54 -15.879197 0.1831 BFGS: 26 17:25:54 -15.882115 0.1442 BFGS: 27 17:25:54 -15.882787 0.1245 BFGS: 28 17:25:54 -15.883727 0.1002 BFGS: 29 17:25:54 -15.885708 0.1014 BFGS: 30 17:25:54 -15.889280 0.1074 BFGS: 31 17:25:54 -15.893263 0.0781 BFGS: 32 17:25:54 -15.895160 0.0527 BFGS: 33 17:25:54 -15.895567 0.0304 BFGS: 34 17:25:54 -15.895648 0.0137 BFGS: 35 17:25:54 -15.895666 0.0055 BFGS: 36 17:25:54 -15.895672 0.0016 BFGS: 37 17:25:54 -15.895673 0.0002 BFGS: 38 17:25:54 -15.895673 0.0000 BFGS: 39 17:25:54 -15.895673 0.0000 BFGS: 40 17:25:54 -15.895673 0.0000 BFGS: 41 17:25:54 -15.895673 0.0000 BFGS: 42 17:25:54 -15.895673 0.0000 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