I belive dft-d2 use Grimme D2 parametrization, not D3 parametrization. So the results will be similar but not identical. ________________________________ From: users <[email protected]> on behalf of Ghosh, Prasenjit <[email protected]> Sent: Monday, August 19, 2024 12:44:56 PM To: users Subject: [SPAM] Re: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections
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" <[email protected]> To: "users" <[email protected]> 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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
