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[Anglade Pierre-Matthieu <anglade@gmail.com>]

Hi,

Having no idea on what exactly is happening with your case, I'm
running your input file. Yet it is a bit long to reproduce your
problem. Would you mind sending your outputfile ? Maybe I could come
up with some comments of interest...
With only your input file, there is not much things I can say. Except
that your cell looks big for the number of atoms.

regards

PMA

On Sun, Sep 13, 2009 at 2:50 AM,  <vaskarpour@yahoo.com> wrote:
> Dear abinit users,
>
> I have optimized (at zero pressure) the triclinic cell in the file below 
> using
> GGA/PBE pseudopotentials.  However, when I apply a pressure of 10GPa to the
> converged data, the lattice parameters and the volume keep increasing with 
> each
> Broyden step until the run stops with an error message asking me to increase
> dilatmx (usually this is due to bad input lattice parameters, but lowering 
> the
> acell values does not help). This error occurs even if the strtarget is only
> 1GPa. Can this error occur because strtarget is a symmetric matrix but the
> rprim is not?
> I welcome any suggestions or hints.
>
> Thanks,
>
> Vahid
>
> Vahid Askarpour
> Dalhousie University,
> Halifax, NS, Canada
>
> optcell 2
> ionmov  2
> ntime   100
> dilatmx 1.2
> ecutsm  0.5
> kptopt 1
> nshiftk 1
> shiftk  0.5 0.5 0.5
> ngkpt   4 4 4
> nstep 100
> toldff 5.0d-6
> diemac 12
> acell  1.5982166823E+01  2.2574701588E+01  1.5877524714E+01
> angdeg  90.00  89.98  45.18
> strtarget 3.3989d-4 3.3989d-4 3.3989d-4 0 0 0
> strprecon 0.1
> strfact   100
> ntypat  2
> znucl 1 53
> natom 16
> typat  1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2
> xcart     5.2789759836E+00  1.3873258360E+00  1.8122003932E+01
>              4.0777974016E-01 -1.8636312401E+00  1.8145708200E+01
>              1.9971806101E+00  6.2544357973E+00  1.8160224356E+01
>             -2.8465878874E+00  2.9868840816E+00  1.8165799855E+01
>              4.3516670737E+00  2.2014124412E+00  1.0197709596E+01
>              9.1952962180E+00  5.4690116409E+00  1.0189952760E+01
>              5.9408952033E+00  1.0319013175E+01  1.0212484138E+01
>              1.0699855971E+00  7.0691861142E+00  1.0233486481E+01
>             -2.7280551954E+00 -1.9351617833E+00  1.8154663922E+01
>              5.3556168486E+00 -1.7480977031E+00  1.8109183846E+01
>              5.1358591841E+00  6.3350137888E+00  1.8155935961E+01
>             -2.9277155210E+00  6.1257480651E+00  1.8169571282E+01
>              1.2129649071E+00  2.1227841094E+00  1.0202648261E+01
>              9.2753540349E+00  2.3303689459E+00  1.0185431498E+01
>              9.0765434282E+00  1.0392135358E+01  1.0204413627E+01
>              9.9156277398E-01  1.0204571422E+01  1.0245825277E+01
> ecut 15.0
> iscf 7
> npulayit 15
>



-- 
Pierre-Matthieu Anglade