[Smeagol-discuss] problem with the bulk calculation

[Salvador Barraza-Lopez]

  Dear Tao,

  I don't know about the following part:

siesta: Mulliken populations before mixing
siesta: Mulliken populations before mixing
siesta: Mulliken populations before mixing
siesta: Mulliken populations after mixing
siesta: Mulliken populations after mixing
siesta: Mulliken populations after mixing

  I have noticed the same issue you report. The hanging of the program 
after the "transport is along the z-direction" notice. I assume you are 
running the leads (bulk) calculation in parallel (more than 1 processor). 
I have to run that part using a single processor. Hopefully your leads are 
not extremely big.

  Best regards,
Salvador.

On Tue, 5 Feb 2008, Tao K wrote:

> Dear Smeagol user,
>
> When I was trying to use Smeagol for bulk calculation ( Au(001)surface
> ), the program finished the siesta part but ended with:
>
> "The transport is along the z direction"
>
> However, there were no *.HST, bulklft.DAT and bulkrgt.DAT files. So I
> couldn't use them for transmission calculations.
>
> Moreover, in the output file, I found some strange information,such as:
> siesta:   10   -36504.4537   -36508.4626   -36508.7272  0.0297 -3.4303
> siesta: Mulliken populations before mixing
> siesta: Mulliken populations before mixing
> siesta: Mulliken populations before mixing
> siesta: Mulliken populations after mixing
> siesta: Mulliken populations after mixing
> siesta: Mulliken populations after mixing
> siesta:   11   -36504.4385   -36504.4214   -36504.6860  0.0001 -3.4005
>
> I used smeagol1.0b and siesta-1.3flp and had patch the smeagol with
> patch-flp-0b-1.patch.  Could anyone give me advices? Thanks a lot.
>
> Attached below are my arch.make and output files.
>
> Sincerely yours,
> Kun Tao
>
>