Thank you very much for the replies Guangping. I feel its important for the inversion to happen and otherwise there is no way to gaurantee convergence. I used the *TS.TriDiag *option and i dont have this inversion failure anymore. It would be good if we can get rid of this issue without invoking that flag
Regards Ram On Tue, Apr 19, 2011 at 11:22 AM, Guangping Zhang <[email protected]> wrote: > 1) in rc2, the transmission is doubled in case of a system which has no > spin polarization. How about TDOS and PDOS? Are they doubled or do they dont > change? > TDOS and PDOS are not, and the PDOS in the rc2 is correct but it is wrong > in 3.0-beta > > 2) I get this error "FAILED inversion in Pulayx" when i try to do > Transiesta. What are the ways in which i can make sure that the inversion > does not fail? > > First,this is a warning, I think it does not matter as long as you can > access to the convergence. Maybe this question should be answered by an > expert user. > On Tue, Apr 19, 2011 at 8:06 AM, Guangping Zhang <[email protected]> wrote: > >> Hi,Ram >> Try to use 3.0-rc2 or 3.0-beta. On my computer, both of them run fine. >> Maybe there is a bug in 3.0-rc1 in using SuperCell block, I am not sure. I >> do not use 3.0-rc1. >> >> Guangping >> >> >> 2011-04-19 >> ------------------------------ >> Guangping Zhang >> ------------------------------ >> 发件人: janakiraman balachandran <[email protected]> >> 发送时间: 2011-04-19 19:41 >> 主 题: [SIESTA-L] Transiesta example in rc1 >> 收件人: [email protected] >> >> >> Dear All >> >> Has anyone managed to run the below mentioned Transiesta example in siesta >> 3.0 rc1? >> >> http://wiki.tstutorial.dreamhosters.com/wiki/Fast >> >> >> I'm trying to run it. The electrode part runs fine but when i run the >> scattering part, it says >> >> * *Warning: TSDM read from file has a different size* >> >> And the scf fails to converge. What is actually wrong in the input? I'm >> trying to figure out but i could not understand >> >> Regards >> Ram >> > >
