Messages

1

Scripts, Tutorials and Applications / Re: Rotation of Premitive lattice

« on: September 30, 2010, 06:32 »

Dear ZH,

Thanks a lot for the elaborative mail and helping me out. The alternative solution is exactly what we need. With the fcc, I tried to gave a sample example. Actually,  We are trying to apply shear in different planes in a bulk alloy NiTi and trying to understand its behavior. In martensite phase, it has a monoclinic structure  ([tex]P2_{1}/m[/tex] space group). I generated the POSCAR (input file for vasp) file for it.


B19relaxed NiTirelaxed NiTi 
1.000000
   4.10799320000000   0.00000000000000   0.00000000000000
   0.00000000000000   2.90156295462098   0.00000000000000
   0.00000000000000   0.62786873794988   4.60337885122496
2 2
Cartesian(4)
   2.05399660000000   1.38769180295539   0.49900626747279       
   0.00000000000000   1.39182072490922   2.11203021694201       
   0.00000000000000   0.00000000000000   0.00000000000000       
   2.05399660000000   2.77951252786461   2.61103648441480       


in this POSCAR, the premitive lattice is in [010], [100] and [001] direction. However, I need to rotate in [011], [1 1 -1] and [-2 1 -1] direction. I am hoping the vasp code will give me the supercell in this direction.

The problem I am facing, I could not compile the makefile (supercell.F and others)  in poscar directory. I was able to compile the Makefile in the vasp directory though. The problem is, the makefile includes library ldmy4, llapack64 and lblas which I don't have in my local machine (ubuntu). In the parallel computer (fedora 12) we do not have pgf90. Also, I am a novice in terms of compiling files in linux.

Thus, I am wondering, if you have a compiled version of the supercell.F file which I can run. Or is there any way to bypass the library during the build.

Sorry for these question, As I know it is completely not relating to the Builder. It would be great if you can answer my questions.

Thanks

Tawhid


 

2

Scripts, Tutorials and Applications / Rotation of Premitive lattice

« on: September 29, 2010, 08:57 »

Hi,

I am a naive user of ATK and trying to build a bulk material with different premitive lattice vector using builder in ATK.  For example, suppose, I made a fcc with a A=[1 0 0], B=[0 1 0], c=[ 0 0 1] premitive lattice vector, so that all the faces of the cube are perpendicular to those direction.

Now, I want to transform the premitive lattice A to be in [-2 1 1], B in [ 1 1 1] and C in [0 1 -1], thus want to get the coordinates in using these premitive lattice vector. A simple rotation matrix can do this, but as there any way to make this calculation using the builder in ATK?