Dear all..
I have a question regarding the running of smeagol package. When I tried to
run the examples in the smeagol.1.0b distribution, I am getting the
following error message and the program stops .
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siesta: ===============================
Begin MD step = 1
===============================
superc: Internal auxiliary supercell: 1 x 1 x 3 = 3
superc: Number of atoms, orbitals, and projectors: 6 6 24
InitMesh: MESH = 80 x 80 x 36 = 230400
InitMesh: Mesh cutoff (required, used) = 100.000 114.217 Ry
* Maximum dynamic memory allocated = 16 MB
stepf: Fermi-Dirac step function
FERMID: ITERATION HAS NOT CONVERGED.
FERMID: QTOT,SUMQ= 2.00000000000000 NaN
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I have seen that this problem is being discussed in the siesta list , still
I couldnt find a solution after trying various options , like changing the
tolerance, mesh cut off..
But I am not getting any such problems if I am runing the siesta.2.0
version.
Any suggestion would be greatly appreaciated.
Thanks in advance
Asa
--
Assa Aravindh.S
Research Scholar
Theory and Computational Studies Section,
Material Science Division, IGCAR, India
