[Pw_forum] Cu US PP with PBE exchange

Hong, SamPyo likedew at phys.ksu.edu
Fri Oct 1 19:07:31 CEST 2004

I tried several Ecut values and realized at least 30 Ryd is needed for
'slow' convergence with 'Cu.pbe-d-rrkjus.UPF', which is pretty going
beyond my expectation. The best value for Cu bulk I've got is 3.673,
approximately 1.7% larger than that of experimental a0.

I appreciate Eyvaz and Aloysius for their valuable comments.


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