Dear prof. Pablo, I rally dnt know the actual cause of the problem, but I have seen that there are discussions in the forum on same issue. For running smeagol, for the electronic structure part the siesta_1.3f1p version is used. Calculations with siesta.2.0 version is running successfully. I expect responses from people who have similar experiences. Thanks, Asa On Wed, Feb 11, 2009 at 1:03 PM, Pablo Ordejón Rontomé <orde...@icmab.es>wrote:
> > > Are you sure this is an issue of Siesta, or is it a Smeagol problem?? > This list does not support questions related to Smeagol. > > Pablo Ordejon. > > > > El 11/02/09 7:08, "asa aravindh" <mails2...@gmail.com> escribió: > > 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 . > > ----------------------------------------------------------------------------------- > 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 > > ------------------------------------------------------------------------------------------------------------------- > 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 > > > > > ---------------------------------------------------------------------------- > > Prof. Pablo Ordejon > CIN2: Centre d'Investigació en Nanociència i Nanotecnologia (CSIC-ICN) > > Postal Address (temporary): > CIN2 > Edificio ETSE, Planta 2, Despacho QC-2107 > Campus de la U.A.B. > 08193 Bellaterra, Barcelona (Spain) > > Phone: +34 93 581 37 98 > Fax: +34 93 581 37 97 > Email: pablo.orde...@cin2.es > -- Assa Aravindh.S Research Scholar Theory and Computational Studies Section, Material Science Division, IGCAR, India
