[QE-users] onvert SDF file to xxx.scf.in

[tomohisa.ogawa at tel.com]

Dear members,
(I'm not sure if this is correct address to send question. If it7s not please tell me correct one)

I'd like to convert SDF file, downloaded from PubChem, to xxx.scf.in so that I perform quantum calculation under q-espresso.

I can not find better way for it. If some one know it, please tell me.

I actually use babel (obabel) to convert SDF to CIF, but it seems that information is not sufficient according to log:
***Error: cell setup: Unable to read crystallographic parameters
***Error: cell setup: CIF file contains neither space group symbols nor space group number.

Best regards!

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