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
