abinit / pseudo_dojo

Python framework for generating and validating pseudo potentials
http://www.pseudo-dojo.org/
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Stringent LDA PSP for Cu does not pass the test #115

Open Vahid999 opened 4 years ago

Vahid999 commented 4 years ago

The LDA (Perdew-Wang) PSP for copper called cu-sp-high.in shows large deviation in log derivatives for d- and f-states. I guess the f-state is less serious but is there a reason the d-state shows large discrepancy? Interestingly, trying to rectify the situation results in negative phonon frequencies for many q-points in the BZ. In its present state, all frequencies are positive.

Thank you, Vahid