[Pw_forum] convergence not achieved .related problem

Dear users I have been trying to relax a graphene structure with a vacancy but many erros stoped optimization and convergence not achieved.like 1. Efermy cannot braket : 2. to0 many bands not coveraged for solving the errors I have chenged these parametrs increasing ecutoff to 60 and ecuthro to

[Pw_forum] pw bands calculation crash

On Fri, 2012-04-27 at 15:04 +0100, Davide Tiana wrote: > Application 1981542 exit codes: 139 > Application 1981542 exit signals: Killed it looks like an out-of-bounds memory error > Any suggestion? 0) the usual suggestions apply: http://www.quantum-espresso.org/?page_id=26#2.0 1) locate wher

[Pw_forum] convergence NOT achieved after 100 iterations: stopping

tate Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120427/ebad4973/attachment.htm

[Pw_forum] pw bands calculation crash

Dear all, After optimised a molecule I tried to calculate the band structure but pw crashes and I can't figure out why. The optimisation step should be fine(here it converge immediately since I rerun my previous calculation): BFGS Geometry Optimization bfgs converged in 1 scf cy

[Pw_forum] convergence NOT achieved after 100 iterations --- related question

Dear Nicola, Many thanks for the prompt reply. > first question - would mp work? This we haven't tried. Since mv and mp give very similar numerical results for a given smearing width I guess I thought I should try something a bit different, i.e. gauss. > In terms of "structure" of the smearing

[Pw_forum] k-point

Dear all whether the number of k-points in final result of relax is effective?

[Pw_forum] convergence NOT achieved after 100 iterations --- related question

Dear PWSCF community, While we are on the subject of convergence, I would like to inquire about something that we have consistently been observing in a very large number of the systems we have studied (examples being metal atoms on g-Al2O3, CeO2 surfaces etc). While gaussian smearing consistently

[Pw_forum] convergence NOT achieved after 100 iterations --- related question

Hi Hande, first question - would mp work? In terms of "structure" of the smearing function, gaussian is the smoothest, then mv, then mp. So if there were an intrinsic problem with states at the fermi energy, it should be even more apparent in mp . As a general comment, the role of smearing is

[Pw_forum] query on kpoints.x

On Wed, 2012-04-25 at 02:10 -0400, Ajit Vallabhaneni wrote: > I want to know whether the format for k points output by kpoints.x > is tpiba or not ? I think so. This is something you can easily verify P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

[Pw_forum] convergence NOT achieved after 100 iterations: stopping

On Fri, 2012-04-27 at 09:20 +0800, Cao TF wrote: > The problem is that when I let hydrogen atoms adsorb on the N atoms, > the calculation is hard to converge. you should start with a smaller, more manageable calculation, experiment a bit with parameters. It is hard to say anything for a relativel

[Pw_forum] convergence NOT achieved after 100 iterations: stopping

State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120427/936a23a2/attachment.htm