Dear All, I am working on calculating nmr parameters with gipaw code. I have two settings: one with norm-conserving gipaw pesudopotentials which has some semi-core states, and the other with ultra-soft gipaw pseudopotentials. Electronic structure eigenvalues from pwscf look similar, and chemical-shift are not far away from each other. The issue is quadrupolar coupling, for Co, norm-conserving calculation gives 0.5MHz and ultra-soft gives 1.5MHz. It seems to me a significant discrepancy. I don't know what caused the inconsistency, and which one is more reliable. I appreciate any insight on this problem.
One thing about norm-conserving calculation is that the code gives warming about some orbitals has zero norm. I don't know if that could be of concern. Cheers Jia
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