Dear Guanping I have one other question regarding the PDOS file obtained from tbtrans. I saw the archive that you had specified using an option named
TS.TBT.PDOSFrom and TS.TBT.PDOSTo Do these options work in rc2? Because I dont find these options in the manual. Also if they work what is the values that we must give, the atom no's or the basis functions ? It will be of great help if you can answer this question of mine. I really appreciate your help. 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 >> > >
