Hi Ameya, I did similar calculations some time back with PWscf & got reasonably good results compared with expt.( atomization energy/dissociation energy=264 KCal/mole and C-O bond length=1.14 A) with pbe-rrkjus psp's for both O & C with cutoffs: ecutwfc= 32.0, ecutrho=192 and box length of 20 bohr. I also used a degauss of 0.03 Ry.
May be u can try this. Prasenjit. -- PRASENJIT GHOSH, Ph. D STUDENT, THEORETICAL SCIENCES UNIT, JNCASR, BANGALORE-560064, INDIA. PHONE: OFFICE : +91-80-22082835/34 MOBILE: +91-9880519401 -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060907/9e294105/attachment.htm
