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
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 0.750 not understood
Error with symmetry"
Dear wien2k users
I have a problem in converting structfile to
cif file using struct2cif script. Have somebody faced the same problem
before?
forrtl: severe (66): output statement overflows record, unit -5, file
Internal Formatted Write
Image PC
Most likely the same error as when you tried to run x nn.
Your format of case.struct is wrong (invalid).
Note, it is a very strict format where each number must be placed in the
correct column.
Blanks are significant.
Am 25.04.2011 13:10, schrieb Nirpendra Singh:
> Dear wien2k users
>
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