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Crystall Structure Relax
Posted: Tue Mar 15, 2011 4:31 pm
by sant
Could you please let me know how to relax the lattice parameters , and coordinates obtained from the experimental value so that we can get new set of relaxed parameters and coordinates .
How to get it from VASP so that I again can build the structure with the relaxed unit cell.
Thank you.
S. Ant
Crystall Structure Relax
Posted: Tue Mar 15, 2011 8:37 pm
by boris
Hi
use ISIF= 3.
And you can also read the manual, all should be explained
Boris
Crystall Structure Relax
Posted: Tue Mar 15, 2011 11:33 pm
by kambiz
Dear S. Ant
you should use one of relaxation methods (not MD) with ISIF = 3, to relax ionic positions and the cell volume.
Kambiz
Crystall Structure Relax
Posted: Wed Mar 16, 2011 9:53 am
by lexa
And when you perform the run with ISIF=3 where do you get your lattice parameters from?? Are they the ones written in the CONTCAR??
Many thanks,
Lexa
Crystall Structure Relax
Posted: Wed Mar 16, 2011 11:36 pm
by kambiz
I think you may read section 7.6. from VASP manual.
Kambiz
Crystall Structure Relax
Posted: Thu Mar 17, 2011 7:36 pm
by sant
Thanks Kambiz ,lexa,Boris. My bulk is not cubic. OUTCAR gives lengths of vectors only ; no angles.
How to calculate the angles by using the lattice vector matrix shown in the CONTCAR file or OUTCAR.?
Crystall Structure Relax
Posted: Thu Mar 17, 2011 8:20 pm
by sant
Since my str is monoclinic. What I am doing is taking the lattice vector matrix from CONTCAR and finding Eigen values. then Angle= cos^-1[a1.a2/norm of a1.norm of a2] Am I doing right or any other idea.?
Thank you,
S. Ant
Crystall Structure Relax
Posted: Thu Mar 24, 2011 8:31 am
by jannypan
you can also read the manual, all should be explained
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