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?

[Nick]

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 <zgp...@126.com> 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 <nickpap...@gmail.com> 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："siesta-l@uam.es"<siesta-l@uam.es> 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 <zgp...@126.com> 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