[Wien] struct2cif for diamond lattice

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Oct 30 14:07:19 CET 2013

I can confirm the problem. It will happen to all structures with 
non-primitive translations in the symmetry operations which cannot be 
written as 1/n.

Seems to be a logical but in SRC_pairhess/struct2cif.f.

In subroutine tau2xyz.f   it was assumed that non-primitive translations 
of a symmetry operation are 1/2, 1/3, 1/4,...
but 3/4 was not supported.

copy the attached tau2xyz.f into SRC_pairhess and recompile.

On 10/28/2013 06:27 PM, Stefaan Cottenier wrote:
> Dear wien2k community,
> There might be a small bug in struct2cif, as it crashes on this test:
> cp $WIENROOT/example_struct_files/silicon.struct test.struct
> x sgroup
> cp test.struct_sgroup test.struct
> x struct2cif
> " Error, displacment   0.750000000000000       not understood
> Error with symmetry"
> This happens whenever struct2cif is applied to a diamond lattice.
> Stefaan
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
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