Dear Nick, I am very sorry. TranSIESTA can use a Rho.IN.grid.nc or DeltaRho.IN.grid.nc file to initialize the SCF.
If there is *.TSDE and a Rho.IN.grid.nc, then TranSIESTA would go into the transiesta scf and the Rho.IN.grid.nc will be used. If there is no *.TSDE, it will go back to the siesta scf and the Rho.IN.grid.nc will be used no matter whether a *.DM is found as long as SCF.Read.Charge.NetCDF is true. With best regards. Guangping 2013-12-10 发件人：Nick <[email protected]> 发送时间：2013-12-09 12:59 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? 收件人："siesta-l"<[email protected]> 抄送： Dear Guangping, On Mon, 09 Dec 2013 12:10:48 +0100, zgp121 <[email protected]> wrote: 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 发件人：Nick <[email protected]> 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? 收件人："siesta-l"<[email protected]> 抄送： No it does not give explicit notification about using it. On Mon, 09 Dec 2013 11:49:18 +0100, zgp121 <[email protected]> wrote: 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 发件人：Nick <[email protected]> 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? 收件人："siesta-l"<[email protected]> 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. On Mon, 09 Dec 2013 10:36:42 +0100, zgp121 <[email protected]> wrote: 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 发件人：Nick Papior Andersen <[email protected]> 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? 收件人："[email protected]"<[email protected]> 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 2013/12/6 zgp121 <[email protected]> Dear TranSIESTA developers: In SIESTA, one can use SCF.Read.Charge.NetCDF or SCF.Read.Deformation.Charge.NetCDF options to use the Rho.IN.grid.nc or DeltaRho.IN.grid.nc file to initialize the SCF. This is very important for increasing the basis size for the same systems. However, it is not available in TranSIESTA. I am wondering is it possible in TranSIESTA? With best regards. Guangping 2013-12-06 -- Kind regards Nick -- Kind regards Nick -- Kind regards Nick
