Differences

This shows you the differences between two versions of the page.

--- developers:pseudos [2017/08/10 11:19] – Xavier Gonze
+++ developers:pseudos [2017/08/10 11:26] – Xavier Gonze
@@ Line 1: / Line 1: @@
-====== Pseudopotential file format for Norm-Conserving Pseudopotentials ======
+====== File format for Norm-Conserving Pseudopotentials ======
-The psp files consist of a number of header lines followed by the data on a radial grid.
+The pseudopotential files consist of a number of header lines, followed by the data on a radial grid.
-The three first lines of the header are common to all norm-conserving pseudopotential files that can be read by ABINIT. They are :\
+The three first lines of the header have the same format and meaning for all norm-conserving pseudopotential files that can be read by ABINIT. They are :
      title  (single 80 character line)
@@ Line 15: / Line 15: @@
 .00000   4.00000    930920                zatom, zion, pspdat
     1    2    2      2001    .00050      pspcod,pspxc,lmax,lloc,mmax,r2well
-Meaning :
-     zatom is the atomic number of the atom (14 for Si)
+The first line is free, and might contain information useful for the pseudopotential generator only.
-     zion is the number of valence electrons (4 for Si)
+In the present case, it means that this silicon pseudopotential was created in 1993.
-     pspdat is a code revision date (930920 for this case)
+The next two lines are important for ABINIT, with the following meaning:
-     pspcod is the identifier for the pseudopotential format
-     pspxc is an index showing the choice of exchange-correlation, coherent with the ABINIT nomenclature
+     zatom   : atomic number of the atom (14 for Si)
-     lmax is the highest angular momentum for which a pseudopotential
+     zion    : number of valence electrons (4 for Si)
+     pspdat  : code revision date (930920 for this case)
+     pspcod  : identifier for the pseudopotential format
+     pspxc   : the choice of exchange-correlation, coherent with the ABINIT nomenclature
+     lmax    : highest angular momentum for which a pseudopotential
       is defined, which is also used for the local potential
-     lloc is the angular momentum used for the local potential
+     lloc    : angular momentum used for the local potential
-     mmax is the number of grid points
+     mmax    : number of grid points
-     r2well is the prefactor of a harmonic well sometimes used to bind
+     r2well  : prefactor of a harmonic well sometimes used to bind
       electrons which would otherwise be unbound in lda (usually 0.000)
 At this point, differences might appear in the different file formats, that are described hereafter.
-  - [[developers:pseudos:psp1_format]]
+  * [[developers:pseudos:psp1_format]]
-  - [[developers:pseudos:psp3_format]]
+  * [[developers:pseudos:psp3_format]]
-  - [[developers:pseudos:psp45_format]]
+  * [[developers:pseudos:psp45_format]]
-  - [[developers:pseudos:psp5_spinorbit_format]]
+  * [[developers:pseudos:psp5_spinorbit_format]]
-  - [[developers:pseudos:psp6_format]]
+  * [[developers:pseudos:psp6_format]]
-  - [[developers:pseudos:psp8_format]]
+  * [[developers:pseudos:psp8_format]]