POTCAR: Difference between revisions

Revision as of 11:44, 10 March 2021

The POTCAR file contains the pseudopotential for each atomic species used in the calculation. If the number of species is larger than one simply concats the POTCAR files of the species. On a UNIX machine you might type the line

cat ~/pot/Al/POTCAR ~/pot/C/POTCAR ~/pot/H/POTCAR >POTCAR

to concat three POTCAR files. The first file will correspond to the first species on the POSCAR and INCAR file and so on.

Mind: It is a frequent error to give the wrong ordering in the POTCAR file!

Starting from version VASP 3.2, the POTCAR file also contains information about the atoms, i.e., their mass, their valence configuration, the energy of the reference configuration for which the pseudopotential was created etc. With these new POTCAR file it is not necessary to specify valence and mass in the INCAR file. If tags for the mass and valence exist in the INCAR file, they are checked against the parameters found on the POTCAR file and error messages are printed. The new POTCAR files also contain a default energy cutoff (ENMAX and ENMIN); therefore, it is no longer necessary to specify ENCUT in the INCAR file. Of course the value in the INCAR file overwrites the default in the POTCAR file. For POTCAR files with more than one species the maximum cutoffs (ENMAX or ENMIN) are used for the calculation.

Contents

@@ Line 3: / Line 3: @@
   cat ~/pot/Al/POTCAR ~/pot/C/POTCAR ~/pot/H/POTCAR >POTCAR
-to concat three {{FILE|POTCAR}} files. The first file will correspond to the first species on the {{FILE|POSCAR}} and {{FILE|INCAR}} file and so on. Starting from version VASP 3.2, the {{FILE|POTCAR}} file also contains information about the atoms (i.e. there mass, their valence, the energy of the reference configuration for which the pseudopotential was created etc.). With these new {{FILE|POTCAR}} file it is not necessary to specify valence and mass in the {{FILE|INCAR}} file. If tags for the mass and valence exist in the {{FILE|INCAR}} file they are checked against the parameters found on the {{FILE|POTCAR}} file and error messages are printed.<br />
+to concat three {{FILE|POTCAR}} files. The first file will correspond to the first species on the {{FILE|POSCAR}} and {{FILE|INCAR}} file and so on.
-'''Mind''': Be very careful with the concatenation of the {{FILE|POTCAR}} files, it is a frequent error to give the wrong ordering in the {{FILE|POTCAR}} file!
-The new {{FILE|POTCAR}} files also contains a default energy cutoff (ENMAX and ENMIN line), therefore it is no longer necessary to specify {{TAG|ENCUT}} in the INCAR file. Of course the value in the {{FILE|INCAR}} file overwrites the default in the {{FILE|POTCAR}} file. For {{FILE|POTCAR}} files with more than one species the maximum cutoffs (ENMAX or ENMIN) are used for the calculation.
+'''Mind''': It is a frequent error to give the wrong ordering in the {{FILE|POTCAR}} file!
+Starting from version VASP 3.2, the {{FILE|POTCAR}} file also contains information about the atoms, i.e., their mass, their valence configuration, the energy of the reference configuration for which the pseudopotential was created etc. With these new {{FILE|POTCAR}} file it is not necessary to specify valence and mass in the {{FILE|INCAR}} file. If tags for the mass and valence exist in the {{FILE|INCAR}} file, they are checked against the parameters found on the {{FILE|POTCAR}} file and error messages are printed. The new {{FILE|POTCAR}} files also contain a default energy cutoff (ENMAX and ENMIN); therefore, it is no longer necessary to specify {{TAG|ENCUT}} in the {{FILE|INCAR}} file. Of course the value in the {{FILE|INCAR}} file overwrites the default in the {{FILE|POTCAR}} file. For {{FILE|POTCAR}} files with more than one species the maximum cutoffs (ENMAX or ENMIN) are used for the calculation.
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