[Smeagol-discuss] 64-bit installation

[Ivan Rungger]

Dear Joonho,

  Can you maybe send the whole output file as attachment? I am not sure
which system you are running, because there seems to be a 5x5 supercell
along x-y, which should not be in the examples. I will send a separate
set of examples, together with the main output. With those you can then
check if the installation is successful, by comparing your output to the
provided output.

Cheers,

Ivan


김명자 wrote:
> Dear folks
>  
> Does Au wire electrode calculation in the Example directory show error
> in 64-bit machine?
> Last part is as follows.
> Can you guess that the compilation was successfully done?
> It would be grateful If you supply any simple example.
>  
> siesta:                 ===============================
>                             Begin MD step =      1
>                         ===============================
> superc: Internal auxiliary supercell:     5 x     5 x     3  =      75
> superc: Number of atoms, orbitals, and projectors:    150   150   600
> iodm: Reading Density Matrix from files
> InitMesh: MESH =    32 x    32 x    48 =       49152
> InitMesh: Mesh cutoff (required, used) =   300.000   338.365 Ry
> * Maximum dynamic memory allocated =    13 MB
> MKL ERROR : Parameter  1  was incorrect on entry to  ZHEGV
>  cdiag: ERROR in routine zhegv:
>            1 -th argument had an illegal value
> Terminating due to failed diagonalisation
> Stopping Program
> Sincerely,
>  
> Joonho
> ------------------------------------------------------------------------
>
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-- 
=================================================
Ivan Rungger,

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