[Pw_forum] about output wavefunction, charge density and potential
baroni at sissa.it
Tue Apr 4 07:43:10 CEST 2006
On Apr 4, 2006, at 3:02 AM, J G Che wrote:
> Dear Paolo:
> Thanks for you replying.
> Do you mean that pwscf uses disk to store wavefunctions?
> I think it is not necessary to store wavefunction on disk, since
> now the RAM is very sheap.
well, this statement is, strictly speaking, not much meaningful until
1) how greedy one is and
2) how large is one's wallet ...
> ----- Original Message -----
> From: "Paolo Giannozzi" <giannozz at nest.sns.it>
> To: <pw_forum at pwscf.org>
> Sent: Tuesday, April 04, 2006 2:55 AM
> Subject: Re: [Pw_forum] about output wavefunction, charge density
> and potential
>> On Saturday 01 April 2006 05:10, J G Che wrote:
>>> I find that in each iterative, wavefunction, potential and charge
>>> will be saved on disk. Who knows how to output these once only when
>>> the self-consistent is reached. Thanks!
>> - if you have more than one k-point per processor, you have to save
>> wavefunctions to disk. It would be possible to store them into
>> but it would require extensive changes to the code (and a lot of
>> - if you have just one k-point and do not specify disk_io='high' the
>> code will write wavefunctions only at convergence
>> - the charge density and potential are written at each scf step.
>> This is a behavior that could be changed with simple modifications
>> in the code. These arrays however are usually much smaller than
>> the wavefunctions.
>> - unless you specify disk_io='high', auxiliary arrays used for
>> self-consistency are not written to disk but stored
>> - other files are typically small
>> Paolo Giannozzi e-mail: giannozz at nest.sns.it
>> Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
>> Piazza dei Cavalieri 7 I-56126 Pisa, Italy
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
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