Re: [SIESTA-L] problem in FERMID
Dear all.. Thanks for all your suggestions. I have posted the querry to the smeagol mailing list. Best regards, Asa On Wed, Feb 11, 2009 at 2:25 PM, Stefano Sanvito wrote: > Dear Asa, > > Pablo is right, this sounds more like a Smeagol problem ... in particular > if the problem does not happen with Siesta (note however that Smeagol runs > on Siesta 1.3). Please re-post your message, with details which will allow > us to understand, at: > > smeagol-disc...@lists.tchpc.tcd.ie > > Stefano > -- > > = > Prof. Stefano Sanvito, > Director of Graduate Studies School of Physics > > School of Physics,Ph. : +353-1-8963065 > Trinity College Dublin, Mob.: +353-87-9595384 > Dublin 2, IRELAND Fax.: +353-1-6711759 > > http://www.tcd.ie/Physics/People/Stefano.Sanvito/ > = > -- Assa Aravindh.S Research Scholar Theory and Computational Studies Section, Material Science Division, IGCAR, India
Re: [SIESTA-L] problem in FERMID
Dear Asa, Pablo is right, this sounds more like a Smeagol problem ... in particular if the problem does not happen with Siesta (note however that Smeagol runs on Siesta 1.3). Please re-post your message, with details which will allow us to understand, at: smeagol-disc...@lists.tchpc.tcd.ie Stefano -- = Prof. Stefano Sanvito, Director of Graduate Studies School of Physics School of Physics,Ph. : +353-1-8963065 Trinity College Dublin, Mob.: +353-87-9595384 Dublin 2, IRELAND Fax.: +353-1-6711759 http://www.tcd.ie/Physics/People/Stefano.Sanvito/ =
Re: [SIESTA-L] problem in FERMID
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 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" 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: 6 624 > > InitMesh: MESH =80 x80 x36 = 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= 2.00 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
Re: [SIESTA-L] problem in FERMID
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" 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: 6 624 > > InitMesh: MESH =80 x80 x36 = 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= 2.00 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
