Momentum Matrix elements

Queries about input and output files, running specific calculations, etc.


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manuel_engel1
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Re: Momentum Matrix elements

#16 Post by manuel_engel1 » Thu Mar 20, 2025 8:18 pm

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 WAVECARF 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.

Manuel Engel
VASP developer


kaynat_kalvi
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Re: Momentum Matrix elements

#17 Post by kaynat_kalvi » Fri Mar 28, 2025 10:15 am

Hi, please update me. Thanks


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