Hi
I want to calculate the cell structure at room temperature, but I do not know how to do that. I tried many times, however, the structure is the same as the result of 0K.
I read the VASP guide and I could not find an answer.
Suggestions will be appreciated!
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how can I calculate the materials in room temperature
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hehui
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how can I calculate the materials in room temperature
Last edited by hehui on Fri Mar 23, 2007 3:06 am, edited 1 time in total.
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how can I calculate the materials in room temperature
set TEBEG and TEEND. Please mind however that VASP only handles the electronic contribution to the entropy.
Last edited by admin on Mon Mar 26, 2007 12:19 pm, edited 1 time in total.