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Re: Momentum Matrix elements
Posted: Thu Mar 20, 2025 8:18 pm
by manuel_engel1
Unfortunately, I cannot reproduce your issue. When I run the calculation you have uploaded together with the new INCAR that you have posted, it gives me non-zero entries in the WAVEDERF file. What VASP version are you using to run these calculations?
As a side note, when you use ALGO=exact, there is no need to do run so many electronic minimization steps, so you don't have to specify NELMIN. It could only potentially be relevant for ALGO=normal or similar.
Re: Momentum Matrix elements
Posted: Fri Mar 28, 2025 10:15 am
by kaynat_kalvi
Hi, please update me. Thanks
Re: Momentum Matrix elements
Posted: Sat Mar 29, 2025 12:53 pm
by manuel_engel1
Since I cannot reproduce your issue, I'm unfortunately unable to give you any further advice. If you tell me the VASP version that you are using, it might give new insights. You may also upload all the input files of the problematic VASP calculation as a zip archive so that I can verify the problem again. This will make absolutely sure that what I have on my side is identical to what you have on your side. However, with what you have posted so far, I cannot reproduce the issue that you see with all zeroes in the output.