[Pw_forum] about output wavefunction, charge density and potential
J G Che
jgche at fudan.edu.cn
Tue Apr 4 03:02:19 CEST 2006
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.
----- 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 density
> > 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 memory
> but it would require extensive changes to the code (and a lot of memory)
> - 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
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