[Smeagol-discuss] Do you have any experience about segmetation error at this stage?

[김명자]

Dear folks,

I used Au wire and phorphirine molecule. In case of Au wire and benzene
ditiol the calculation has been done well. It is just a change of molecule I
think. But in this case it shows error just after reading electrode input
files as below, I think. Of course I changed lattice vector in leads end
extended molecule together. Do you have any idea about that?

Thanks,

Joonho

siesta:                 ===============================
SMEAGOL                 Bias step =    0, V =  0.000 Ry
                            Begin CG move =      0
                        ===============================
InitMesh: MESH =   216 x   216 x   270 =    12597120
InitMesh: Mesh cutoff (required, used) =   200.000   217.669 Ry

* Maximum dynamic memory allocated =   516 MB
gensvd: Leads decimation
gensvd: Dim of H1 and S1 :      2
gensvd: Rank of H1:             0
gensvd: Rank of (H1,S1):        1
gensvd: Decimated states:       1
gensvd: Decimation from the left
gensvd: Leads decimation
gensvd: Dim of H1 and S1 :      2
gensvd: Rank of H1:             0
gensvd: Rank of (H1,S1):        1
gensvd: Decimated states:       1
gensvd: Decimation from the left
segmentation fault
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://lists.tchpc.tcd.ie/pipermail/smeagol-discuss/attachments/20090512/2a1b65d0/attachment-0001.html 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: outtrans_failed
Type: application/octet-stream
Size: 38568 bytes
Desc: not available
Url : http://lists.tchpc.tcd.ie/pipermail/smeagol-discuss/attachments/20090512/2a1b65d0/attachment-0001.obj