[Pw_forum] Problem relaxing cluster

[Lucas Fernandez Seivane]

Now it works. Thanks!

On 2/16/06, Andrea Dal Corso <dalcorso at sissa.it> wrote:
> On Wed, 2006-02-15 at 19:17 +0100, Lucas Fernandez Seivane wrote:
> > Hi to all
> >
> > I am trying to relax a system of 2 atoms, but each time I do it I get
> >  IOS = 39
> >
> > 2
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from davcio : error #        10
> >      i/o error in davcio
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      stopping ...
> >
> > the input is
> > Pt
> > Pt
> >  &control
> >     calculation = 'relax'
> >     restart_mode='from_scratch',
> >     prefix='Pt.relax',
> >     tprnfor = .true.
> >     pseudo_dir = '/home/quevedin/espresso-3.0/pseudo/',
> >  /
> >  &system
> >     ibrav     = 1,
> >     celldm(1) = 25.D0,
> >     nat=  2, ntyp= 1,
> >     lspinorb=.true.,
> >     noncolin=.true.,
> >     starting_magnetization(1)=1.0,
> >     angle1(1)=90.0
> >     angle2(1)= 0.0
> >     starting_magnetization(2)=1.0,
> >     angle1(2)=90.0
> >     angle2(2)= 0.0
> >     ecutwfc =25.0,
> >     ecutrho =250.0,
> >     nosym=.true.,
> >  /
> >  &electrons
> >     mixing_beta = 0.7,
> >     conv_thr =  1.0d-8
> >  /
> >  &IONS
> >   pot_extrapolation = "second_order",
> >   wfc_extrapolation = "second_order",
>
> Wave functions extrapolation is not implemented in the non
> collinear/spin-orbit case.
>
> Andrea
>
> >  /
> > ATOMIC_SPECIES
> > Pt  79.90    Ptrel.RRKJ3.UPF
> > ATOMIC_POSITIONS {angstrom}
> > Pt   0.00000000  0.00000000   0.0000
> > Pt   2.28134450  0.00000000   0.0
> > K_POINTS
> > 1
> > 0.0 0.0 0.0 1.0
> >
> >
> > May somebody have this happened to before? I use ifort9 + mkl 8.0.1 on x86_64
> > thanks to all
> >
> > P.S.: I know that the ecuts may be a bit low, but I wanted to check if
> > it was some kind of problem related to these parameters
> > _______________________________________________
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> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>
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