Differences

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

--- developers:pseudos [2015/02/25 14:26] – =- Matteo Giantomassi
+++ developers:pseudos [2017/08/10 11:27] (current) – Xavier Gonze
@@ Line 1: / Line 1: @@
+====== File format for Norm-Conserving Pseudopotentials ======
+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 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)
+     zatom, zion, pspdat
+     pspcod, pspxc, lmax, lloc, mmax, r2well
+The data may be located anywhere on the line as long as it is provided
+in the order indicated (it is read with free format).
+In the case of Si with lmax=2, the header may look like the following 10 lines:
+  Si  Fri Oct 08 11:18:59 1993
+.00000   4.00000    930920                zatom, zion, pspdat
+    1    2    2      2001    .00050      pspcod,pspxc,lmax,lloc,mmax,r2well
+The first line is free, and might contain information useful for the pseudopotential generator only.
+In the present case, it means that this silicon pseudopotential was created in 1993.
+The next two lines are important for ABINIT, with the following meaning:
+     zatom   : atomic number of the atom (14 for Si)
+     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    : angular momentum used for the local potential
+     mmax    : number of grid points
+     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 in the following pages:
+  * [[developers:pseudos:psp1_format]]
+  * [[developers:pseudos:psp3_format]]
+  * [[developers:pseudos:psp45_format]]
+  * [[developers:pseudos:psp5_spinorbit_format]]
+  * [[developers:pseudos:psp6_format]]
+  * [[developers:pseudos:psp8_format]]