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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
The text was updated successfully, but these errors were encountered:
Vahid999
changed the title
Stringent LDA PSP for Cu shows does not pass the test
Stringent LDA PSP for Cu does not pass the test
Oct 3, 2020
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
The text was updated successfully, but these errors were encountered: