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
