pandascience / elkopticsanalyzer Goto Github PK

Hi,

I'm trying to use ElkOpticsAnalyzer to plot the result of elk when we try to simulate the behavior of Si in TDDFT. However, when I tried the example you give. Something went wrong and I'm wondering whether this is a problem that I should solve in elk or in ElkOpticsAnalyzer? How should I do that?
This is the Traceback I got:
`Traceback (most recent call last):
File "", line 1, in

File "/Applications/PyCharm.app/Contents/plugins/python/helpers/pydev/_pydev_bundle/pydev_umd.py", line 197, in runfile
pydev_imports.execfile(filename, global_vars, local_vars) # execute the script

File "/Applications/PyCharm.app/Contents/plugins/python/helpers/pydev/_pydev_imps/_pydev_execfile.py", line 18, in execfile
exec(compile(contents+"\n", file, 'exec'), glob, loc)

File "/Users/xiangying_zuo/Documents/Research_with_Liao/Monte_Carlo/MCsee-master/play.py", line 35, in
sigma = converter.eps_to_sig(epsilon)

File "/Users/xiangying_zuo/Library/Python/3.8/lib/python/site-packages/elkoa/utils/convert.py", line 56, in wrapper
raise ValueError(
ValueError: not all tensor elements available or some contain NaN!`

Thank you for your time and help!

Best,
Xiangying