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Stringent LDA PSP for Cu does not pass the test #115

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Vahid999 opened this issue Oct 3, 2020 · 0 comments
Open

Stringent LDA PSP for Cu does not pass the test #115

Vahid999 opened this issue Oct 3, 2020 · 0 comments

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@Vahid999
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Vahid999 commented 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

@Vahid999 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
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