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developers:pseudos [2015/02/25 14:28] Matteo Giantomassidevelopers:pseudos [2017/08/10 11:27] (current) Xavier Gonze
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-Description of the pseudopotential file format+====== File format for Norm-Conserving Pseudopotentials ======
  
-  - [[developers:pseudos:psp1_format]] +The pseudopotential files consist of a number of header lines, followed by the data on a radial grid.   
-  [[developers:pseudos:psp3_format]] +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 : 
-  [[developers:pseudos:psp45_format]] + 
-  [[developers:pseudos:psp5_spinorbit_format]] +     title  (single 80 character line) 
-  [[developers:pseudos:psp6_format]] +     zatom, zion, pspdat 
-  [[developers:pseudos:psp8_format]]+     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 
 +  14.00000   4.00000    930920                zatom, zion, pspdat 
 +    1    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]]
developers/pseudos.1424870903.txt.gz · Last modified: 2015/02/25 14:28 by Matteo Giantomassi