Dear Stefaan Cottenier Sir, Thank you for your response. It will be helpful for us.
with regards, On Thu, Jun 20, 2013 at 2:05 AM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > > 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 > w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/** > w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA
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