Dear Sir,
i'd like to calculate the enthalpy barrier for a metal, so i need to calculate the enthalpy for different c/a ratio. The problem is i can only do the computation for certain c/a ratio once at a time. Is there some way to do the calculation at different c/a ratio with only one input in VASP?
sincerely,
tom
5/20/2009
can i do cell relaxation with different c/a ratios in VASP?
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linglin
can i do cell relaxation with different c/a ratios in VASP?
Last edited by linglin on Wed May 20, 2009 1:44 pm, edited 1 time in total.
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linglin
can i do cell relaxation with different c/a ratios in VASP?
i've already solve the problem by making a C code, thanks anyway.
cheers!
tom
5/23/2009
cheers!
tom
5/23/2009
Last edited by linglin on Sat May 23, 2009 6:24 am, edited 1 time in total.
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crivello
- Newbie
- Posts: 3
- Joined: Fri Oct 03, 2008 7:21 am
can i do cell relaxation with different c/a ratios in VASP?
I'm looking for an answer to the same problem.. and without an external program.
How can you change the c/a ratio in a tetragonal cell, without a cell shape modification ?
How can you change the c/a ratio in a tetragonal cell, without a cell shape modification ?
Last edited by crivello on Sat May 23, 2009 5:29 pm, edited 1 time in total.