[Wien] eigenvectors storage

[pascal boulet]

All right, thank you for your pompt reply.

Pascal

On 27/08/2012 12:19, Peter Blaha wrote:
> No, this is not possible (if the vectors are so big that you cannot
> store them on disk,
> you cannot store them in memory either).
>
> You can use $SCRATCH (a temporary filesystem if this is available on
> your machine).
>
> And you can reduce Emax (last line in case.in1), so that less
> eigenvalues are stored,
> which makes the vector file also smaller. But beware: if Emax is too
> small, you may not have
> "enough" eigenvalues to get all your electrons into some bands, and
> iterative diag.
> does not work either.
>
>
>
>
> Am 27.08.2012 11:13, schrieb pascal boulet:
>>
>> Dear all,
>>
>> We are doing quite big SCF calculations that involve the storage of
>> large files that contain eigenvectors. But we only need the electronic
>> bands.
>>
>> We would like to know if the eigenvector files are used from one scf
>> step to the next or if the vectors are stored in memory. If they are
>> stored in memory, is it possible to "tell" the program not to dump the
>> eigenvectors on the disk?
>>
>> Thank you in advance,
>> Best regards
>> Pascal
>>
>>
>>
>>
>>
>

-- 
Pascal Boulet, PhD, computational chemist
Aix-Marseille Université 
Laboratoire MADIREL
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
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Tel. (+33) (0)413.55.18.10
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pascal.boulet at univ-amu.fr
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