The ABINIT Users Mailing List ( CLOSED )

[PGanesh <pganesh@ciw.edu>]

Hi,

I am using Abinit v5.4.2, compiled on a rocks cluster with Dual Core AMD 
Opteron(tm) Processor 275, and running on parallel. using mpi.

I am doing GS calculation using PAW-GGA  Fe-BCC, generated using 
'atompaw' program.  My goal is to find the optimal 'ecut and 'pawecutdg' 
to converge the total energy.  So I am looping over "ecut" and setting 
"pawecutdg" to 2*ecut value.  The calculations converge for "ecut" 10 
and 12.  But for "ecut" 14 (or 15, 16) the program quite in the middle 
of the first SCF iteration with the following lines:

newocc : BUG -
 It was not possible to find Fermi energy in 60 bissections.
 nelecthi=  1.60000000000215E+01, and nelectlo=  1.59999999999721E+01.
 Action : contact ABINIT group.

Does anyone know why I am getting this error and what it might mean?

Thank you,

Ganesh