Top Page > Browsing
formation energy
Date: 2022/12/11 04:58
Name: maedeh   <mashhadbani.m@gmail.com>

hi everybody
how can i calculate the formation energy? i cant find it in *.dat.out file
メンテ
Page: [1]

Re: formation energy ( No.1 )
Date: 2022/12/11 22:20
Name: T. Ozaki

Hi,

The formation energy is defined by a difference of the total energies between the system of interest and reference systems,
where the reference systems can be chosen either isolated atoms, some elemental systems, or some certain simple systems.
A similar discussion is found at https://www.openmx-square.org/forum/patio.cgi?mode=view&no=2987

Regards,

TO
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie