The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear Waigen,

Would you mind if you would put COMPLETE input file ?
(As suggested in Netiquette)

Anyway, from the (incomplete) input,
I do not see anything strange ...
Only thing that I suspect is, for example,
artificial/unphysical geometry... ?
(it seems 4NO2 molecules in a unit cell, right ?)

I have no idea...
Masayoshi

On 2007/04/17, at 13:25, Zhang, Waigen wrote:

> Hi Masayoshi,
> Thank you for your suggestion.
> Following is the input files for LDA.Basically there is no much  
> difference between LDA and GGA input files,except that in  
> GGA,ixc=11 and pseudopotential is chosen to GGA Fritz-Haber- 
> Institute (FHI) pseudopotential.
>
> The Total energy I get from these two calculations are E(LDA)=-174 har
> while E(GGA)=-166 har.Which one seems to make sense?
>
> Any suggestion is welcome.
>
>
> strtarget   6*0.00000
> acell 10.505742641  9.669538893  12.890576834
> rprim  1.00000 0.00000  0.00000
>        0.00000 1.00000  0.00000
>       -0.68199836 0.00000  0.731353702
> ecut 30
> ntypat 2
> znucl 7 8
> natom 12
> typat 1 1 1 1 2 2 2 2 2 2 2 2
> xred        1.4226786562E-01  2.5000000000E-01  7.3278448421E-02
>             ..........
>
> kptopt 1
> ngkpt 12 12 12
> nshiftk 1
> shiftk 0.0 0.0 0.5
> #ixc 11
> nstep 100
> diemac  12.0
> toldfe 1.0d-6
>
>
>
> -----Original Message-----
> From: Masayoshi Mikami [mailto:mmikami@rc.m-kagaku.co.jp]
> Sent: Mon 4/16/2007 8:09 PM
> To: forum@abinit.org
> Subject: Re: [abinit-forum] LDA and GGA
>
> Dear Waigen Zhang,
>
> Would you mind if we would ask you to attach your input files
> (LDA v.s. GGA) in your e-mail  ? Kindly notice our Netiquette:
> http://www.abinit.org/community/?text=netiquette
>
> Regards,
> Masayoshi
>
> On 2007/04/17, at 4:39, Zhang, Waigen wrote:
>
> > The energies are actually negative.Sorry about this.
> >
> > Zhang,Waigen
> >
> >
> > -----Original Message-----
> > From: Anglade Pierre-Matthieu [mailto:anglade@gmail.com]
> > Sent: Mon 4/16/2007 2:29 PM
> > To: forum@abinit.org
> > Subject: Re: [abinit-forum] LDA and GGA
> >
> > Hi,
> > I don't think this make any sense.
> > Yet those are both Highly positive energy. Your structure is likely
> > very unstable.
> > regards
> > PMA
> >
> > On 4/16/07, Zhang, Waigen <wg.zhang@okstate.edu> wrote:
> > > Dear Abiniter,
> > >  My calculation with LDA and GGA end up with big difference in
> > > Total Energy.
> > >  In LDA,Etotal=174 har,while in GGA it's 166 har. Dose that make
> > > any sense?
> > >  By the way,all the other variables(such as ecut,ngkpt...) are the
> > > same in
> > > LDA
> > >  and GGA calculation.
> > >
> > >  Best,
> > >  Zhang,Waigen
> >
> >
> > --
> > Pierre-Matthieu Anglade
> >
> > <winmail.dat>
>
>
> <winmail.dat>