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Manual Pseudopotentials and orbitals Examples

 

3.1.4 The pseudopotential file

 

As mentioned above, ‘Si.pz-vbc.UPF’ is a pseudopotential file, which contains the norm-conserving pseudopotential of Si element. The file is in UPF file format and begins like

 

<PP_INFO>
Generated using ld1 code
Author: P. Giannozzi Generation date: 1990
Info: H LDA 1s1 VonBarth-Car local
0 The Pseudo was generated with a Non-Relativistic Calculation
0.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
1S 0 0 1.00 0.00000000000 0.00000000000 0.00000000000
</PP_INFO>
...

 

In ABACUS there are pseudopotentials of most elements commonly used in the directory $ABACUS DIR/data/elements/ . Please specify the filename and location of pseudopotentials in the STRU file.

 

 

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