rprim should be included in outvars
rprim should be included in outvars
Right now it seems the lattice is not included in outvars, which makes it harder for other programs (and humans) to read the final output structure. Only acell is written, but that is not enough. It would also be useful if the spacegroup were included in outvars, but less urgent.
Re: rprim should be included in outvars
The spacegroup is included in the output file, almost at the very top (grep the phrase "space group"). Also, rprim is echoed in the output if it is not the default value (1 0 0 0 1 0 0 0 1). If for a given input, rprim is just the default, it is not printed.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com