 Re: Melting temperature ( No.1 ) |
- Date: 2020/10/21 17:01
- Name: T. Ozaki
- Hi,
There are many ways to estimate melting temperatures
such as https://journals.aps.org/prb/pdf/10.1103/PhysRevB.96.224202
If your system contains 200 Si atoms, and you have enough computational
resourses having 4000 cores, one MD step may be 30-40 seconds on average
when the DC-LNO method is used, as we discussed in the page 10 of
http://www.openmx-square.org/tech_notes/DC-LNO.pdf
The combination of the DC-LNO method and other techniques can be a proper
way to estimate melting temperature.
Regards,
TO
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Melting temperature