Comments (6)
Hi,
You can use an open-source library such as open babel to do this. Hope this helps!
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Hello,
Agovadro does that (Crystallography --> Spacegroup --> Set spacegroup), probably using Openbabel though.
However I don't think that's your problem. I am using non P1 symmettry cif files in RASPA.
A few month ago I was in your position and realized that the header of my cif files was different from the one already available in RASPA, in particular where the symmetry is defined. I recommend you check that, and adapt to what is already working in RASPA. You will also probably need to ensure that the spacegroup definition matches RASPA's. Check RASPA manual (or source code if needed), there are all listed.
Cheers,
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Dear All,
I am also an absolute beginner in RASPA and facing the similar problems like Reshma.
Could you solve the problem with cif files? I am working with a Zn-MOF and it has Pbcn space group.
While trying to calculate the Helium void for the starting calculation, I am getting an error: ERROR in cif-file: no proper space group definition found
Can anyone help in solving this problem? May I get an input file as an example?
Thanks in advance.
Regards,
Somananda
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