[Smeagol-discuss] error

[Ivan Rungger]

Dear Zhao Baoyi,

the error means that some of your input density matrices has the wrong
size. Maybe you have some old .DM files stored in the directory where
you run smeagol, which were generated for a different system.

Cheers

Ivan


zhao_baoyi wrote:
> Dears all,
> Here is the prolem as following:
> superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
> superc: Number of atoms, orbitals, and projectors: 612 5580 5508
> * Maximum dynamic memory allocated = 3 MB
> siesta: ===============================
> SMEAGOL Bias step = 0, V = 0.000 Ry
> Begin CG move = 0
> ===============================
> superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
> superc: Number of atoms, orbitals, and projectors: 612 5580 5508
> iodm: Reading Density Matrix from files
> chkdim: ERROR: In iodm, dimension nbasis = 620. It must be exactly 236
> Stopping Program
> I am puzzled about it .Can you help me find the ways to solve it.
>
>
>
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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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