[Pw_forum] Memory limit of pwscf, and, LDA+U and 4f systems

[Paolo Giannozzi]

On Mon, 1 Mar 2004, Philippe BARANEK wrote:

> Anyone of you  have used pwscf  with hubbard correction and
> could he explain me how to use it because I must do something
> wrong, each time I am trying I have got this error message
>
> "From set_hubbard_l : error # 1
> pseudopotential not yet inserted
> Stopping"

$ grep set_hubbard_l PW/*f90

$ PW/set_hubbard_l.f90:integer function set_hubbard_l(psd) result
(hubbard_l)
$ PW/set_hubbard_l.f90:   call errore ('set_hubbard_l','pseudopotential
not yet inserted', 1)

if you look into PW/set_hubbard_l.f90 you will see that only for
a few selected elements is the variable hubbard_l defined. If your
preferred element (U, I guess) is not in the list, you have to add
it:

elseif (psd .eq.'Ce' .or. psd .eq.'U') then
   hubbard_l =  3
else
   ...


> 2) When my systems exceed 12 atoms whatever the systems and atoms
> involve in the system, pw.x crashes with the message "Memory Fault"
> when the calculations should use 20% of my memory. Is there a
> memory limit for the use of Pwscf [...]

no: I ran your job (with just one k-point, but this does not affect
the memory usage) on a laptop

> I am using PGF compiler on a linux system.

other people have reported a similar problem with the Portland compiler

Paolo