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 _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
