What went wrong if I got a value Error? about elkopticsanalyzer HOT 3 CLOSED

Hi! How does your data structure look like? Without further information it's hard to tell. I'm not sure what the rôle of pycharm is here (seems like you are launching ElkOA via pycharm IDE??), but my guess is that you you are missing some required files:

ValueError: not all tensor elements available or some contain NaN!

You currently need all tensor elements for any converter, i.e. EPSILON_TDDFT_ij.OUT for i,j = 1, 2, 3. Strictly speaking this is not necessary for the naïve (effective) epsilon <--> sigma conversion, but that's how it is implemented currently and writing out further tensor elements in ELK comes with almost no additional cost (simply adapt optcomp in elk.in appropriately).

When I can find some time, I will relax this restriction for simple conversions.

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Yes, you are right. I'm launching ElkOA using pycharm IDE. Is it better to relaunch the ElkOA on my terminal manually for debugging purposes?
For the missing file issue, I only got EPSILON_TDDFT_11.OUT file instead of three files from the elk code. Does that mean I need to fix the code in elk first and get three files to work with ElkOA?

Thanks a lot.

Best,
Xiangying

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Regarding your first question: No idea, I'm using vim + terminal 😉
As I said, you currently need all tensor elements. Permittivity is a 3x3 tensor, so you need ELK to write out all 9 Cartesian elements by setting

optcomp
  1 1
  1 2
  1 3
  2 1
  2 2
  2 3
  3 1
  3 2
  3 3

in your input file.

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