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Manual Pseudopotentials and orbitals Examples


4.5 Exchange-correlation functionals


In our package, the XC functional can either be set explicitly using the dft_functional keyword as explained below, or set implicitly according to the XC functional information read from pseudopotential file. The user should ensure that the XC functional set in the INPUT file and the pseudopotential file are consistent.

To be specific, we briefly explain the format of the pseudopotential file and the key information it contains. There are a few lines in Si’s LDA pseudopotential file Si.pz-vbc.UPF


0 Version Number
Si Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
4.00000000000 Z valence
0.00000000000 Total energy


The fourth line indicates that the norm-conserving pseudopotential is used here. The sixth line shows that it uses the Perdew-Zunger exchange-correlation functional in the pseudopotential file. In ABACUS, currently the Perdew-Zunger LDA and the Perdew-Burke-Ernzerhof GGA XC functional are available.





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