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Dear Guangping,
Dear
Nick,
I now see the effect of Rho.IN.grid.nc
on the SCFs of SIESTA part. Indeed, this would not accelerate the SIESTA SCF, in
turn it would make more SCFs since the Rho.IN.grid.nc from a
converged TranSIESTA SCFs. So it is better to use the Rho.IN.grid.nc to
initalize the TranSIESTA SCF. Is it? As I said previously, I have no experience in using this feature. I think you should ask other people and test it thoroughly.
Thanks for your attention to this
question.
Yours
Guangping Zhang
2013-12-09
发送时间：2013-12-09 11:50
主题：Re: [SIESTA-L] Is it possible
for TranSIESTA to use a Rho.IN.grid.nc or DeltaRho.IN.grid.nc file to initialize
the SCF?
抄送：
No it does not give explicit notification about using it.
Dear Nick,
You mean, in the SIESTA part for *.DM
in TranSIESTA calculation, it can use Rho.IN.grid.nc file? It just not give
out the explicit information on the standard output?
Thanks for your reply.
With best regards.
Guangping Zhang
2013-12-09
发送时间：2013-12-09 11:35
主题：Re: [SIESTA-L] Is it
possible for TranSIESTA to use a Rho.IN.grid.nc or DeltaRho.IN.grid.nc file to
initialize the SCF?
抄送：
Dear Guangping,
Initialisation of the DM is still done no matter if you ask for using the
Rho.IN.grid files.
Please do these different calculations, all from a clean directory:
1) Do siesta calculation without Rho.IN.grid
2) Do siesta calculation with Rho.IN.grid
3) Do transiesta calculation without Rho.IN.grid
4) Do transiesta calculation with Rho.IN.grid
Check the first SCF cycle to see whether 1/2 and 3/4 are the same,
respectively.
Dear
Nick,
I have tried it in TranSIESTA. If
TranSIESTA does not find a *TSDE or *DM, then it will use SIESTA method to
generate a *.DM despite of the exist of a Rho.IN.grid.nc file. That is what
I have experienced in trunk-444. So, I think TranSIESTA does not have this
feathure.
With best regards.
Guangping Zhang
2013-12-09
发送时间：2013-12-09 08:50
主题：Re: [SIESTA-L] Is it
possible for TranSIESTA to use a Rho.IN.grid.nc or DeltaRho.IN.grid.nc file
to initialize the SCF?
抄送：
I have never used it myself, but from looking at the code it does seem
like it should be possible. Why do you know it is not available in
TranSIESTA?
Kind regards Nick
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