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orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
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How to start with supercell #49

Closed Fmw-sr closed 2 years ago

Fmw-sr commented 2 years ago

Dear Supercell developers,

I would like to ask a simple but confusing question for me. The problem is, when I try to start the supercell program like the tutorial and find:

bash : supercell : command not find ..

I think it's because I didn't add it to the environment. But I don't know what I need to add to the environment.

Thank you very much, and your answer is very important to me.

Sorry, maybe i has download the source code. I well try the compiled binaries.

orex commented 2 years ago

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

Fmw-sr commented 2 years ago

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 commented 2 years ago

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 commented 2 years ago

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 commented 2 years ago

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 commented 2 years ago

Closed due to inactivity.