A question about relaxation with ISIF
Posted: Wed Oct 25, 2006 6:23 am
I have a question about the relaxation of low symmetry lattice(monoclinic or orthorhombic..).
Since it has various freedom(a,b,c...), it will be a burden to optimize by fitting the E~V equations.
If I don't want to change its shape or symmetry. Can I do like this?
first use ISIF=7 to perform a calculation of volume change to determinde the lattice constant then use ISIF=2 to relax the positions until the POSCAR and CONTAR matches. (I will set a high PREC and ENCUT)
My questions is: Is it an valid method? Can I use the last CONTAR as the geometry of the structure? I appreciate any suggestions.
<span class='smallblacktext'>[ Edited ]</span>
Since it has various freedom(a,b,c...), it will be a burden to optimize by fitting the E~V equations.
If I don't want to change its shape or symmetry. Can I do like this?
first use ISIF=7 to perform a calculation of volume change to determinde the lattice constant then use ISIF=2 to relax the positions until the POSCAR and CONTAR matches. (I will set a high PREC and ENCUT)
My questions is: Is it an valid method? Can I use the last CONTAR as the geometry of the structure? I appreciate any suggestions.
<span class='smallblacktext'>[ Edited ]</span>