I am currently running PHonon calculations on Quantum Espresso. During the calculations, the code crashes and gives the error:
"Error in routine d2ionq_dispd3 (1):
The Hessian file: ./outdir/g-C3N4.hess is missing."
From what I have gathered, if using a dftd3 method during the initial scf, there needs to be a .hess file provided for the PHonon calculation. However, I have not found any documentations or tutorials on how to do so.
Please note that I am indeed using a dftd3 method during the scf calculations, when I tried removing the dftd3 method the PHonon calculations ran fine. However, I need to keep the dftd3 method as its crucial in my study.
P.S. I am using the latest version of Quantum Espresso.
Hello! Try automatic generation of this file in the input file
dftd3_hess = 'automatic.hess'
Hi, I tried your method.
I still get another error,
Error in routine pbcgdisp (1): Atom displacement not implemented with the threebody term
it seems that the P.P. files within QE are not compatible with DFT-D3 PHonon calculations. If you have somehow made them work, I would appreciate you sharing your scf and ph input.
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