I have another question regarding optimization of a,b,c (3D case)
using "option 6". We can generate several structures by varying say 1%
of the initial lattice parameters. Then my question is
(1) how those 3 lattice parameters are varied to generate structures?
say, two successive files case_abc_10 & case_abc_9....what will be the
correlation of lattice parameters of this two file?
By 'x optimize' you only prepare input (structure) files, you don't
start calculations. Hence, it is cheap to experiment with this and find
out for yourself how the structures are prepared.
(2) Is this 3D case is a better option for orthorhombic lattice than
variation of volume, c/a and then b/a successively?
There is no fundamental difference. These are two ways of going through
the same 3D space, only using different 'coordinates'. One advantage of
option 6 is that it does everything at once, without need for manual
intervention. An advantage of combining option 1+3+4 is that it might be
more intuitive to know in which ranges you should search.
Stefaan
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