[Pw_forum] Problem relaxing cluster

[Silviu Zilberman]

I am not sure if that's the reason, but one error in the input is the 
specification of starting_magnetization(j). This variable defines the 
magnetization per species. In your case you have only one species (Pt) 
so starting_magnetization(2) is meaningless. The only way to define 
different magnetization for each of the two Pt atoms is to define them 
as two different species such as Pt1 and Pt2 (ntyp=2), and use the same 
pseudo-potential for each.

Silviu.

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",
>  /
> 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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