How to start with supercell

[orex]

How to start with supercell

[orex]

Quick fix, try
./supercell command
if not, pleas describe very detailed you system and the way you obtained the program.

[Fmw-sr]

Thanks a lot, I have successfully started the program with the ./supercell command. I tried some examples and found another problem, when I try to calculate the coulomb energy, which is using the

mkdir cell113_out/
supercell -i Fe2O3-P4332.cif -s 1x1x3 -m -q -v 2 -o cell113_out/cell113

command in supercell/data/examples/gamma-Fe2O3/. And i find there is no output file named cell113_coulomb_energy.txt in cell113_out/.

[orex]

Thank you for checking the manual so detailed. You should enable this with -g option (see https://orex.github.io/supercell/external/doc/supercell_man.pdf). I'll update the tutorial shortly. If you find any other problems, please write me. I would be happy if you make a report with all the problems, bugs you find in the text.

[Ccandcc]

That's a very good program, Thanks a lot, but whether there is the option of multi-core parallel computing when I use it, because in the process of using, only one core of cpu can be used.
that will appear when I use this program in Red Hat, such a large Primitive cell which contains almost 128 atoms，the occupation of cpu is just 3%
WARN: The number of combinations to check is high 281474976710656
WARN: Structure is too big and/or problems with charges values.281474976710656

[orex]

Hello!
Unfortunately I did not get your message fully. Last version of supercell is parallel by default. You do not need to specify any options. The thing, which confusing me more is that the warning you wrote means that supercell algorithm did not stated. This number is really too big to do something. Supercell program can run for ~ half year with such huge number of combinations, therefore it is interrupted.

[orex]

Closed due to inactivity.