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[sara yazdani <sarayazdani@yahoo.com>]

Dear Sir,

 

I am using Troullier - Martins pseudopotential for the run.

The self test is ok.

 

I would be thankful to know what the problem of the input is.

 

Regards,

--- On Mon, 22/9/08, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:

From: Anglade Pierre-Matthieu <anglade@gmail.com>
Subject: Re: [abinit-forum] HERALD warning
To: forum@abinit.org
Date: Monday, 22 September, 2008, 11:49 PM

Hi,

1) Tell us which pseudopential you are using so that we can reproduce your run.
2) Are the self test OK ?
3) It is natural that Abinit 5.6 kept warining you with this "herald"
because it is not a so called "production" version.

regards

PMA

On Mon, Sep 22, 2008 at 9:13 PM, sara yazdani <sarayazdani@yahoo.com>
wrote:
> Dear Sir,
>
> Thanks for your kind reply.
> 1. Regarding Herald Warning: I took your advice and downloaded the source
file
> of ABINIT-5.6.0., the warning didn't occur. But, I did the same thing
for
> ABINIT-5.4.4 (again) and this warning still occurs.
>
> 2. Regarding the scfcge warning, I inserted nline 10, but no difference,
below
> is my input file which does not converge.I would be very thankful to know
where
> I am wrong:
>
> (This is a calculation on a single layer according to: X. Hu and Z.C. Tu,
Phys.
> Rev. B 74, 035434 (2006))
>
> #Structural optimisation
> #Definition of the unit cell
> #**********************************
> #
> prtvol -1
> acell 6.141497 6.141497 49.195125
> angdeg 90 90 120
>
> #Definition of the atoms
> #*********************
> natom 2
> ntypat 2
> znucl 30 8
> typat 1 2
> xred  0.0  1/3  0.0
>      1/3  0.0  1/8
> ixc 2
>
> #Definition of the scf procedure
> #******************************
>
> iscf 5
> nstep  500
>
> #Definition of the plane wave basis
> #************************************
>
> ecut  35
> ecutsm 0.5
> dilatmx 1.05
> kptopt 1
> kptrlatt
> 6   0   0
> 0   6   0
> 0   0   1
> nshiftk   2
> shiftk
> 0.5 0.0 0.0
> 0.0 0.5 0.0
>
> #Structural relaxation
> #*********************
> ionmov 3
> optcell 2
> toldfe 1.0d-6
> tolmxf 5.0d-6
> ntime 100
> diemac 12
> diemix 0.1
> nline 10
>



-- 
Pierre-Matthieu Anglade