Dear siesta users:
Who can give me some instructions on how to use COOP analysis.
Can I use COOP to get PDOS over all the atoms in the system,and can I plot the
result in the real space with the system structure.
And in LocalDensityOfStates block,one can specify the enery rang.Can COOP do
like th
Ok Zhang,
You used the TS.UpdateDMCROnly in the structure with some electrode layers
in scat? If yes, I think this helped the convergence. If not, i don't know
what happen. When I used this Ts option, the convergence was bad
too(without the inclusion of elec layers). But i didn't test
TS.UpdateDMC
Hello,
Did any of you ever encounter a problem with the XML files?
I am trying to reach the core of the problem and so far all fingers point at
the Fox subroutines that deal with XML files.
Any comments?
Cheers,
Kemal
Dear yoshi,
TS.UpdateDMCROnly helps me solve this problem.I have 3 layers for each
electrodes in the scattering region,and this is just a repeat unit of
Au(111),and there is also a 3-atom layer between the molecular and the
electrodes part in scattering region.
Usually,the screening length is ab
Thanks again.
2010-05-11
Guangping Zhang
发件人: yo...@df.ufscar.br
发送时间: 2010-05-11 00:31
主 题: Re: Re: [SIESTA-L] why transiesta can not get convergence
收件人: siesta-l@uam.es
Hi again,
Once time, i tried to change this values, but without results at
convergence. My Solution was increase t
Hi again,
Once time, i tried to change this values, but without results at
convergence. My Solution was increase the scat region with electrode
layers. The convergence is better with SZ and SZP basis. You can try use
this if your system is described well with this basis. The polarization of
spin a
Hi guys,
the analysis of H2O is meant to be wrong with SIESTA since it uses
pseudopotentials and it will never produce the peak of charge on H.
In most of other cases it will work fine even with RHO (without any core
corrections).
If you really need to deal with H (or other atoms without charg
Dear yoshi,
OccupationFunction MP can not solve my probelm.
I am not sure how to decide the TS values for a certain system.
TS.ComplexContour.NLine,TS.ComplexContour.NCircle ,
TS.biasContour.NumPoints ,TS.ComplexContour.NPoles,as I know the max value of
TS.ComplexContour.NLine is 11, the default
Dear yoshi,
I think in FD ,the electron temperature correspond to the system
temperature,but in MP the temperature is just a trick for convergence.
Maybe MP may help me .I usually use the defult one.
And as you say, TS.UpdateDMCROnly maybe can help me ,if so ,it suggests I have
not include enough
