The DFT calculations were carried out using the VASP (Vienna Ab Initio Simulation Package; 5.4.1) (46, 47) using the projector-augmented wave (PAW) method (48, 49). The electron-ion interactions were described using standard PAW potentials, with valence electron configurations. A kinetic energy cutoff on the plane waves was set to 400 eV, and the “accurate” precision setting was adopted. A Γ-centered k-point mesh of 9 by 9 by 1 was used for the Brillouin zone integrations. The convergence criteria for the electronic self-consistent loop were set to 10−4 eV.

Note: The content above has been extracted from a research article, so it may not display correctly.



Q&A
Please log in to submit your questions online.
Your question will be posted on the Bio-101 website. We will send your questions to the authors of this protocol and Bio-protocol community members who are experienced with this method. you will be informed using the email address associated with your Bio-protocol account.



We use cookies on this site to enhance your user experience. By using our website, you are agreeing to allow the storage of cookies on your computer.