[Wien] struct2cif for diamond lattice

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Mon Oct 28 18:27:10 CET 2013


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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