Dear Suddhasattwa
If you do not set the Z values of the atoms in the struct file
yourselves, but let wien2k take care of this, then there is no need to
change your struct file to a cif file back to a struct file.
See also the mail of Martin Kroeker (08/02/2011) and or of Peter
(08/03/2011) topic
cif2struct is very strict with interpretation of cif files, much more
so than most other codes.
Please look at line 22 of the cif file. I suspect that your original
struct file did not have the symmetry elements in it in which case you
will get an empty loop, something like
loop_
_symmetry_equiv_
Dear Wien2k users,
As suggested by Laurence Marks that the new version of Wien2k has a new way
to find out R0 for heavy elements, so the following commands are to be used
before the job is initialized.
[sghosh at hn1 AB2_random] x struct2cif
[sghosh at hn1 AB2_random] cif2struct AB2_random.ci
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