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