regarding g_fit.py

[Premkumar Thirumalaisamy]

Dear experts,

While running the g_fit.py for the input given in the exaples.

I am encountering a following error...

"[RV@localhost Fit_gaussian]$ ~/CoFFEE_1.1/GaussianFit/g_fit.py in
('Shape of the data in the file:', (135, 135, 135))
Traceback (most recent call last):
  File "/home/RV/CoFFEE_1.1/GaussianFit/g_fit.py", line 247, in <module>
    popt, pcov = curve_fit(gaussian, (xx,yy,zz), vol_r)
  File "/home/RV/.local/lib/python2.7/site-packages/scipy/optimize/minpack.py", line 716, in curve_fit
    xdata = xdata.astype(float)
ValueError: setting an array element with a sequence."

any help to resolve this

thank you in advance

[Mit Naik]

Hi,

I'm not sure what's going wrong. 

What system are you trying to study? If it is bulk, you don't need to worry too much about the exact fitting of the Gaussian to your defect charge density. A rough fitting should be okay. The correction is not sensitive to the width of the Gaussian model charge. See Table 5.1 in the user guide: http://www.physics.iisc.ac.in/~mjain/software/coffee/UserGuide.pdf

Best,

Mit