Dear people,
I'm still trying to get my hands on electron phonon calculations with Al.
It finally seemed that I worked it out... but I was wrong. I have
calculated the lambdas at a 8 8 8 regular grid (given by kpoints.x). I am
using a PBE USPP, with 40 Ry and summing in a 24 24 24 kpoint grid.
While some points work OK, some do not. I have done the phonon and the
lambda calculation with the same nscf run (elph=trans=.true.). The error
message I get is (al.elphon.out) the following:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from phq_init : error # 1
wrong order of k points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping...
Could anybody shed some light? Thanks in advance,
Miguel
PS: 1 processor, 3gb of memory are being used
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Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax: +34 94 601 3500
Tlf: +34 94 601 5437
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2005 International Year of Physics
