The ABINIT Users Mailing List ( CLOSED )

[Yong Liu <occupierliu@yahoo.com.cn>]

Dear Nguyen Ha,

 

    According to your error message, you would change the iscf from 5 (default) to 3 or 7. In your opt run, since the default tolmxf  (5e-5) has been employed, I think set toldff  to 5e-6 is more efficient.

Anglade Pierre-Matthieu <anglade@gmail.com> 写道：

And if at the end you keep getting this error message you can always
change your mixing scheme (iscf) yet this is quite unlikely.

On 8/8/06, Masayoshi Mikami wrote:
> Dear Nguyen Ha,
>
> To add just one more comment to Xavier's,
> I believe that "ecut 15" should be too small,
> if you rely on ordinary pseudopotentials.
> (e.g. ecut 30-35 Hartree for oxygen pseudopotential
> based on Troullier-Martins. They say OPIUM can
> produce softer PP: http://opium.sourceforge.net/).
> Thus, such information should be also provided.
>
> Kindly peruse the Netiquette, before you post:
> http://www.abinit.org/community/?text=netiquette
>
> Good luck,
> Masayoshi
>
> P.S. I did not check the cell, but it will be a good idea
> to visualize your cell before/after optimizing crystal cell.
>
> On 2006/08/08, at 12:48, Xavier Gonze wrote:
>
> > Dear nh nh,
> >
> > I see at least one problem : you should use another stopping
> > criterion than toldfe 1.0d-6 .
> > Use e.g. tolvrs, with a value that might be 1.0d-12 .
> >
> > Hard to tell more without the output file.
> > If you have other problems, please set ntime to 10 nstep to 20
> > (this is to generate
> > an output file of reasonable size) and send your output file.
> >
> > MgO being an insulator, you
> > should succeed to use the minimal set of bands, so either suppress
> > again nband, or
> > set it to the minimal number needed for your pseudopotentials.
> >
> > Xavier
> >
> > On 08 Aug 2006, at 03:15, nh nh wrote:
> >
> >> Dear Abinit Users, I can't opt MgO cell. Although I have used
> >> both primitive form and conventional form; I raise nband to 50!.
> >> For example, here is my input (in primitive form):
> >>
> >>
> >> #Optimization of the lattice parameters
> >> optcell 2
> >> ionmov 3
> >> ntime 300
> >> dilatmx 1.5
> >> ecutsm 0.5
> >> getwfk -1
> >> prtgeo 1
> >> nband 50
> >> #spgroup 225
> >> #brvltt -1
> >> #Definition of the unit cell
> >> acell 2.9778 2.9778 2.9778 angstrom
> >> angdeg 60 60 60
> >> #chkprim 0
> >> #Definition of the atom types
> >> ntypat 2
> >> znucl 12 8
> >> #Definition of the atoms
> >> natom 2
> >> typat 1 2
> >> xred
> >> 0.0 0.0 0.0
> >> 0.500000 0.500000 0.500000
> >> ecut 15.0
> >> nstep 300
> >> toldfe 1.0d-6
> >> diemac 2.0
> >>
> >>
> >> ****
> >> At the end, I see:
> >> scfcge : ERROR -
> >> Potential-based CG line minimization not converged after 13
> >> restarts.
> >> Action : read the eventual warnings about lack of convergence.
> >> Some might be relevant. Otherwise, raise nband.
> >> leave_new : decision taken to exit ...
> >>
> >> Could you help me for this! Thank you very much!
> >> Nguyen Ha
> >> Send instant messages to your online friends http://
> >> uk.messenger.yahoo.com
> >
>
>


--
Pierre-Matthieu Anglade

Sincerely.
Yong Liu

-------------------------------------------------------------------------------------
Yong Liu,
Institute of Inorganic Materials,
Department of Materials Science and Engineering,
Zhejiang University,PR China
Doctoral student

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