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Generating cells for electronic structure calculations from CIF files
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torbjornb
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Absolutely! I will knock up an interface and send it to you for testing. Expect it within a week or two.
Cheers,
Torbjörn
Try this version.
Just specifying -p mopac will give you an output file that does not contain the lines 1-3 from the manual, but just the geometry. Since the code does not yet support mind reading, you have to somehow supply those yourselves.
I would recommend that you first make a some file with suitable name that contains your first three lines (with your favourite options) and then use cif2cell to append (-a flag) the geometry to that file (-o flag):
cif2cell theciffile.cif -a -o somefile.mop
There are also three program specific options, --mopac-first-line, --mopac-second-line and (surprise) --mopac-third-line that allows you to do it from the command line. The --setup-all flag will produce a "complete" file, which has empty second and third lines and only says "BZ" on the first line (that's the only option that I am reasonably sure that you'll always want to use for a crystal, the 'MER' keyword that also has to do with crystals seems hard to support for general cases).
Tell me if it seems to work and I'll make a new release.
That was too fast :)
Thank you very much.
Looks that it is working. I will go through the full steps (calculations of bands, DOS, etc.) for the crystal and will update you.
Hello Torbjorn,
I began to play with the MOPAC files.
The Tv vectors are ok.
It could be possible to add the optimization flag after each coordinate? It is 1 to indicate the coordinate could be optimized and 0 to not optimize.
Playing with the files, I had to added manually.
Regards,
No problems at all, but there still isn't support for mind reading, so you have to tell me what to put there. The canonical guess would be to just add " 1" to each line, to default to full relaxation of the structure. Is that what you want? You can have an additional --mopac-freeze-structure (or whatever) flag to put zeroes instead of ones if you want.
Torbjörn
Your idea about a flag is very good:
--mopac-freeze-structure=true ==> add a zero after each coordinate
--mopac-freeze-structure=false ==> add a one after each coordinate
should be enough.
Hatuey
With the release 1.2.7 everything should work the way you wanted, including the freeze structure flag. I will close this ticket now.