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Manual Pseudopotentials and orbitals Examples


4.2 Pseudopotentials


Currently ABACUS uses norm-conserving pseudopotentials in the (old) format of UPF, which is the standard pseudopotential format for Quantum ESPRESSO. ABACUS supports both LDA and PBE pseudopotentials Take the element Si as an example:

      • Its LDA pseudopotential is in file Si.pz-vbc.UPF, which is in the directory ABACUS/data/elements/14 Si/1 LDA;
      • Its PBE pseudopotential is in file Si.PBE.UPF, which is in $ABACUS/data/elements/14 Si/2 PBE


To run a calculation, the pseudopotential needs to be set in STRU file. For example


Si 1.000 Si.pz-vbc.UPF

The user can download the pseudopotential files together with an sample input file ORBITAL_INPUT from



For more information of different types of pseudopotentials, please visit



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