[QE-users] Error in Phonon calculation while considering DFT-D3 corrections

[Ghosh, Prasenjit]

Thanks Ivan for the clarification. 
Does setting the dftd3_threebody=.false. implies that it would produce the same results as dft-d2? 

With regards, 
Prasenjit 


From: "icarnimeo" <icarnimeo at sissa.it> 
To: "users" <users at lists.quantum-espresso.org> 
Sent: Monday, August 19, 2024 3:25:15 PM 
Subject: Re: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections 

Dear Sayandeep, Prasenjit 
the Grimme D3 correction IS implemented in QE (pw.x, d3hess.x, ph.x). Only the three body term of D3 in ph.x is not implemented. For this reason phonon calculations should be run with dftd3_threebody=.false. 

I was able to run the d3hess program with the input provided in the emails in this thread without any problems. 

The only (minor) issue I could notice is that the ATOMIC_SPECIES card was empty, and it should be filled with the pseudo specification. 

Best, 
IC 

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