[Wien] Problem creating struct files from VASP contcar files

[Peter Blaha]

>  I'm trying to convert VASP contcar files for low symmetry structures, like
> monoclinic, into struct files.  A sample contcar file is pasted below.
>
> GSS check structure #: 81
>     4.100000000000000
>      1.0062816128952770    0.5260273706595530    0.5121801204340521
>     -0.4948479628567789    1.0535466565671180    0.4948479628567789
>     -0.4941014924612246   -1.0520547413191060    0.4941014924612247
>    6   3
> Direct
>   0.3333333333333428  0.7607588622281583  0.8969830898152509
>   0.6694622253955771  0.7390086361365178  0.5980793830199076
>   0.9972044412710943  0.7390086361365178  0.2619504909576591
>   0.6694622253955771  0.2609913638634822  0.0713828423756695
>   0.9972044412710943  0.2609913638634822  0.7352539503134352
>   0.3333333333333428  0.2392411377718417  0.4363502435180777
>   0.3333333333333428  0.0000000000000000  0.6666666666666572
>   0.6680618367231830  0.5000000000000000  0.8340309183616057
>   0.9986048299434884  0.5000000000000000  0.4993024149717371
>
> The first line (after the title) is the scale factor, the next three lines
> define the basis vectors, and the nine atom positions are listed in direct
> coordinates.  Using StructGen, I entered a=5.105, b=5.187, c=5.178 and
> alpha=112.8, beta=120.5, gamma=78.6.  The atom positions were entered in
> direct coords as above.
>
> When I run init_lapw it keeps identifying it as a triclinic structure.  I have
> also tried placing a single atom at 0,0,0 to see if it would show up as
> monoclinic, but it doesn't.

Fortunately it does not.

A monoclinic lattice is a lattice with ONE angle .ne.90, but the other two
should still be 90 degree.
A lattice with arbitrary alpha,beta and gamma is triclinic.

If you are sure that the lattice is monoclinic, you must recheck your
calculations of alpha,beta gamma.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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