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Manual Pseudopotentials and orbitals Examples

 

4.5.1 LDA and GGAs

 

none: the functional is specified implicity by the input pseudopotential file
lda: Perdew-Zunger local density approximation
pbe: Perdew-Burke-Ernzerhof general gradient approximation

 

If the functional specified by the user is not consistent with the pseudopotential file, the program will stop with an error message.

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