[Pw_forum] About the difference between the energy obtained from geometry optimization and single energy calculation.
prasenjit.jnc at gmail.com
Sat Dec 25 04:36:09 CET 2010
In geometry optimization you relax both the ionic coordinates and the
electronic coordinates to obtain the minimum energy configuration. In
a single energy calculation, you minimize only the electronic
coordinates for a given fixed ionic position.
On 24 December 2010 20:00, Hongsheng Zhao <zhaohscas at yahoo.com.cn> wrote:
> Dear PWSCF users,
> The geometry optimization can give the minimal energy of our system. What's the difference between the energy obtained from geometry optimization and the single energy calculation?
> Best regards.
> Hongsheng Zhao <zhaohscas at yahoo.com.cn>
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
> GnuPG DSA: 0xD108493
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