[Pw_forum] About the difference between the energy obtained from geometry optimization and single energy calculation.

[Prasenjit Ghosh]

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.

Prasenjit

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
> 2010-12-24
>
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-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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