[Pw_forum] About pseudopotential conversion

Alberto Milani alberto.milani at chem.polimi.it
Thu Oct 20 11:47:19 CEST 2005


Hello,
I have generated a NCPP for C using FHI98PP code and I used fhi2upf.x to 
convert it.
I chose l_max=2 as maximum angular momentum to generate pseudopotential 
components.
In FHI98PP tutorial and in CPC 119 (1999) 67-98 it is said that for the local 
potential 
"l_loc=l_max=2 is the common practice for sp-type materials..."
So I set "l local (max=2) > 2" while running fhi2upf.x . 
In the .UPF pseudopotential  my  "Max angular momentum component" in 
<<PP_HEADER>> is 1 instead of 2.
What is happening?
I took a look to fhi2upf.f90 and I noticed that the lmax_ variable is defined 
in some confusing ways (at least for me). 
I think that another source of confusion is due to the first line of FHI98PP 
files PP.cpi where the second element is not lmax but lmax+1...
Anyway, what I have to do to avoid errors in conversion?
Thanks in advance
A. M.



More information about the Pw_forum mailing list