Hi dear users and developers of QE, If one is interested in studying charged state defects -- is it correct to run supercell optimizations with a compensating jellium background ? Let’s say, if one is interested in +1 point defect state -- is it correct to add tot_charge = +1 ?
I quickly checked if the gradients for molecular cation optimization are reasonable with such an approach. For this I took small cation with known structure and: - gaussian09-d.01 optimization with 6-11G**/B3LYP, +1 charge, 1 spin multiplicity gave perfectly matching structure with the real one - QE-6.2.1 optimization with vdw-df2/USPP and tot_charge = +1 destroyed the cation, it dissociated; without “jellium” the optimized structure is very close to the real one. I would greatly appreciate your advice on how to obtain realistic structures of the supercells with charged defects, Thanks in advance, Alex. ___ Aleksandra Oranskaia (M.Sc.) ChemS PhD student, KAUST Phone: +966 50 1335254 -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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