Differences

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--- developers:pseudos [2017/08/10 11:19] – Xavier Gonze
+++ developers:pseudos [2017/08/10 11:27] (current) – 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.
+At this point, differences might appear in the different file formats, that are described in the following pages:
-  - [[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]]