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

Philippe BARANEK philippe.baranek at edfgdf.fr
Mon Mar 1 13:28:05 CET 2004

Dear pwscf users,

I have further questions:

1) I would like to use pwscf code and hubbard model to describe
system with actinides and lanthanides.

Is it possible ?

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

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 since I must create supercell with
tens of atoms at low symmetry ?
I am using PGF compiler on a linux system.

3) Is it possible  to define "automatically" a supercell in terms of the
cell vectors ( Sa = n1 * a + n2 * b + n3 * c, ....) with pwscf ? If yes,
how to do it ?

With my thanks for your help

Best regards

Philippe Baranek
philippe.baranek at edfgdf.fr

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