unit cell relaxation ISIF=3
Posted: Tue Jul 11, 2006 4:52 pm
When one uses ISIF=3 we allow the unit cell shape, volume and the ions to relax.
How is the unit cell shape relaxed; what algorithm does the code use in relaxing those? (like it uses forces for ionic relaxation) Once you allow cell shape relaxation how does one impose any particular crystal structure on the calculation? The lattice parameters, then, are essentially free to vary totally independently, right?
The crystal structure I have is a P-421c point group #114 which has two variable lattice parameters a and b. And also 3 internal degrees of freedom x,y and z for the atom basis. So if I startout with the experimental values in my POSCAR and relax it using ISIF=3 is the structure guranteed to remain in the tetragonal group?
Appreciate any guidance on this!
How is the unit cell shape relaxed; what algorithm does the code use in relaxing those? (like it uses forces for ionic relaxation) Once you allow cell shape relaxation how does one impose any particular crystal structure on the calculation? The lattice parameters, then, are essentially free to vary totally independently, right?
The crystal structure I have is a P-421c point group #114 which has two variable lattice parameters a and b. And also 3 internal degrees of freedom x,y and z for the atom basis. So if I startout with the experimental values in my POSCAR and relax it using ISIF=3 is the structure guranteed to remain in the tetragonal group?
Appreciate any guidance on this!