dear all,
I am a new user of vasp, I would like to optimize my structure ( bulk structure in orthorombic phase) , I have the experimental parameters a,b and c but they don(t give me a good results, is it possible to show me how we can obtain the cuves of optimizations E=fct(V), E=fct(c/a) and E=fct(b/a).
thanks for your help
optimization of geometry
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sgoumri
optimization of geometry
Last edited by sgoumri on Wed Nov 29, 2006 12:35 pm, edited 1 time in total.
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admin
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optimization of geometry
1) vasp can optimize the structure automatically (by minimizing the stress tensors and the forces on the ions). This is done by setting ISIF appropriately.
or
2) 'by hand': do a series of static calculations, varying V, c/a and b/a and plot the total energies as a function of the respective variables.
[ Edited Wed Nov 29 2006, 02:55PM ]
or
2) 'by hand': do a series of static calculations, varying V, c/a and b/a and plot the total energies as a function of the respective variables.
[ Edited Wed Nov 29 2006, 02:55PM ]
Last edited by admin on Wed Nov 29, 2006 1:29 pm, edited 1 time in total.