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

[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 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 obtain the optimized value.

 Your Guidance will be highly appreciated.
 Thanks a lot.
 Best,
 Nadia Salami

 On Fri, Jul 3, 2015 at 10:55 AM, Nick Papior nickpap...@gmail.com
 wrote:

 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: 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 do the
 convergence test?

 Any comments and guidance will be appreciated.
 Best,

 Nadia Salami






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 Kind regards Nick





 --
 Kind regards Nick

[SIESTA-L] Unable to compile denchar

[Suman Chowdhury]

Dear SIESTA user : While I am trying to compile denchar by typing make
denchar it is giving me an error  No rule to make target
`../../../../Obj/arch.make'. Stop. . Can anyone help me in this regard to
solve the problem

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