A slightly tangential comment: unless your CIF came from a neutron
diffraction analysis the H positions can be very wrong. Many refinement
codes such as Shelx are very good, but just put H into reasonable
positions as they are unstable in the refinements with XRD data.
In principle the CIF file
For low symmetry structures (eg. monoclinic) one can generate several unit cells
which are absolutely equivalent (same volume, same number of atoms, ...)
This happens with sgroup, which transforms your structure such that the
monoclinic angle is less than 90. In addition the fractional
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Thanks
Dr F. TERKI
Le 19/03/2015 18:29, Peter Blaha a écrit :
For low symmetry structures (eg. monoclinic) one can generate several
unit cells
which are absolutely equivalent (same volume, same number of atoms, ...)
Peter,
Thank you for your prompt reply.
I apologize profusely, I failed to explain what I was trying to do.
The cell was generated from an ICSD cif. There is indeed no problem with
case.struct file, the neighbor distances seem fine. But I am having
terrible trouble getting this to run
Dear reader,
I am trying to determine the primitive cell and positions for a
case.struct file I am running. But I am not determining the either
primitive cell or the conventional cell correctly.
I need to either:
1. Figure out what I am doing wrong. or
2. Find a place in the code where I
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