[Smeagol-discuss] probelm in transmission calculation

[Ivan Rungger]

Hello Asa,

 your scattering region is too short, you need to include the 4 layers
of Fe atoms on the right side too (I suggest to include at least 8
layers on each side of the MgO). It seems to me that you set up the
coordinates for an 8 layers Fe system but changed a few of the atoms to
Mg and O, and not for Fe-MgO-Fe.

Moreover I think there is a problem might be in the initspin option. Try
running it without it and see if it works (i.e. the parallel alignment).
There are I think two possible problems:
1)use only + and - for initspin, so that the spin is initialized to the
maximum value either up or down
2)You have to use the same initspin option as in the leads also in the
scattering region, e.g. for antiparallel alignment the Fe atoms on the
left have to be initialized with +, and the ones on the right with -.

Cheers,

 Ivan

asa aravindh wrote:
> Dear all..
> While doing transport calculations for an fe-mgO-fe system with
> parallel and antiparallel configuration for the leads, I met with the
> following problem in the scattering part
> After certain iterations the program stops printing the following
> -------------------------------------------------------------------------------------------------------
> siesta: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)   dDmax  Ef(eV)
> siesta:    1    -3484.7381    -4020.7560    -4020.7560 20.2963  0.0000
> timer: Routine,Calls,Time,% = IterSCF        1    4216.538  99.70
> siesta:    2    -3198.1652    -3828.9115    -3828.9115  8.0056  0.0000
> siesta:    3           NaN           NaN           NaN  0.0000  0.0000
> transmission: starting transmission calculation
> transmission: k-point
>                  

>
> p0_6619:  p4_error: interrupt SIGSEGV: 11
> -------------------------------------------------------------------------------------------------
> Can anybody help me to solve this out.??
>
> --Thanks in advance
> Asa
> ------------------------------------------------------------------------
>
> _______________________________________________
> Smeagol-discuss mailing list
> Smeagol-discuss at lists.tchpc.tcd.ie
> http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss


-- 
=================================================
Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
=================================================