Re: [SIESTA-L] convergence test in the level broadening and number of grid points to obtain the non-equilibrium part of density matrix

2015-07-04 Por tôpico Nadia Salami
Dear Dr. Papior, Thanks so much for your reply. Must I do the energy convergence test? Thanks in advance, Best regards. Nadia Salami On Fri, Jul 3, 2015 at 11:58 AM, Nick Papior nickpap...@gmail.com wrote: As you said, convergence tests is the way to go. 2015-07-03 9:06 GMT+02:00 Nadia

Re: [SIESTA-L] convergence test in the level broadening and number of grid points to obtain the non-equilibrium part of density matrix

2015-07-03 Por tôpico Nick Papior
As you said, convergence tests is the way to go. 2015-07-03 9:06 GMT+02:00 Nadia Salami nadiasala...@gmail.com: Dear Dr. Papior, Thank you very much for your reply. I have applied these options, TS.BiasContour.Eta 0.0001 Ry TS.BiasContour.NumPoints 10 But I don't know how to

Re: [SIESTA-L] convergence test in the level broadening and number of grid points to obtain the non-equilibrium part of density matrix

2015-07-03 Por tôpico Nadia Salami
Dear Dr. Papior, Thank you very much for your reply. I have applied these options, TS.BiasContour.Eta 0.0001 Ry TS.BiasContour.NumPoints 10 But I don't know how to obtain the optimized value. Your Guidance will be highly appreciated. Thanks a lot. Best, Nadia Salami On Fri, Jul 3,

Re: [SIESTA-L] convergence test in the level broadening and number of grid points to obtain the non-equilibrium part of density matrix

2015-07-03 Por tôpico Nick Papior
Please read the documentation for transiesta. In the currently released versions these keywords should peak your interest: TS.BiasContour.Eta TS.BiasContour.NumPoints 2015-07-03 5:33 GMT+02:00 Nadia Salami nadiasala...@gmail.com: Dear Transiesta users, According to DOI:

[SIESTA-L] convergence test in the level broadening and number of grid points to obtain the non-equilibrium part of density matrix

2015-07-02 Por tôpico Nadia Salami
Dear Transiesta users, According to DOI: 10.1103/PhysRevB.65.165401, I know that the non-equilibrium part of density matrix must be evaluated for a finite level broadening and on a fine grid. I need to do convergence test in the level broadening and number of grid points. But I don't know how to