[Wien] Iterative diagonalization in SCF cycles

[Oleg Rubel]

I would try to force the full diagonalization using a control file ".fulldiag" starting from the first SCF cycle in order to see whether the problem comes from the iterative diagonalization.

Oleg
-- 

Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: orubel at lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/

>>> On 3/18/2010 at 3:51 PM, in message
<876512661003181251hf41466fp976f8acd73eca1ee at mail.gmail.com>, Laurence Marks
<L-marks at northwestern.edu> wrote:
> I meant do just ONE non-iterative cycle (which may take a long time)
> using a converged problem -- it will continue from the previous
> calculation.
> 
> I doubt that it hides anything from ELNES
> 
> On Thu, Mar 18, 2010 at 2:50 PM,  <msoumeli at physics.auth.gr> wrote:
>> If i do a full diagonalization after the iterative one will it continue from
>> the previous calculation?
>> Will it converge easier or will it be the same time consuming as before?
>> Or perhaps you mean do at the end a full diagonalization with fewer
>> itterations?
>>
>> My question is if iterative diagonalization compared to full diagonalization
>> hides information from the ELNES spectra that I study afterwords.
>>
>> Thank you for your reply.
>>
>> M.Soumelidou
>>
>>
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> 
>