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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

 

ATOMIC_SPECIES
Si 1.000 Si.pz-vbc.UPF
...

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

                                                               http://abacus.ustc.edu.cn/pseudo.html

 

For more information of different types of pseudopotentials, please visit

 

                                                      http://www.quantum-espresso.org/pseudopotentials/

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