Hi,
Change the basis size from SZ to DZ.
Regards,
Eduardo
On 28/05/2008, at 4:50, reza behnam wrote:
Dear all,
I want to calculate the wfs of an Isolated atom. I started with the
H which is the simplest one but I got the folowing warning and
sudenly the sisesta crashes. Ihave even changed the lattice constant
from 2 to 2o Ang but it was not worked.
siesta: 1 -5.1814 -13.3017 -13.3017 1.0000 -6.2601
timer: Routine,Calls,Time,% = IterSCF 1 0.297 68.59
elaps: Routine,Calls,Wall,% = IterSCF 1 0.345 45.32
siesta: WARNING: Qtot, Tr[D*S] = 1.000000 0.000000
Fermid: Iteration has not converged.
Fermid: qtot,sumq= 1.00000000000000 NaN
Fermid: Iteration has not converged.
Stopping Program from Node: 0
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
libpthread.so.0 0000003E04A0C4F0 Unknown Unknown
Unknown
libc.so.6 0000003E043709F0 Unknown Unknown
Unknown
siesta 0000000000BEE17A Unknown Unknown
Unknown
siesta 0000000000696282 Unknown Unknown
Unknown
siesta 00000000005C9386 Unknown Unknown
Unknown
siesta 0000000000651711 Unknown Unknown
Unknown
siesta 0000000000450BD2 Unknown Unknown
Unknown
siesta 000000000043F85B Unknown Unknown
Unknown
siesta 000000000051B1A1 Unknown Unknown
Unknown
siesta 000000000040A662 Unknown Unknown
Unknown
libc.so.6 0000003E0431C3FB Unknown Unknown
Unknown
siesta 000000000040A5AA Unknown Unknown
Unknown
I have attched my fdf file . I have also started to search through
the mailing list but it seems the server dose not reply. Dose any
one has any experince on this warning?
Thanks,
Reza
----
M. R. Benam
Visiting Professor,
Department of Physics and Astronomy,
University of British Colombia,
Vancouver, Canada.
<h.fdf>
