> 2021/03/31 1:00、Lorenzo Paulatto <[email protected]>のメール: > > Hello you can take into account anharmonicity with the d3q code which is > included in QE,
This may be the most sophisticated way to account for the anharmonicity from first principle. I'm impress by the ingeniousness. Thank you for your notice. btw- The methods described in my previous message are heavily relying upon a brute force manner. The only advantage of the method should be the automatic inclusion of higher order terms beyond the third-order, but of course its resolution, especially when it was obtained by MD, would be very low. best regards kazume NISHIDATE 敬具 西館数芽 [email protected] [email protected] _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
