[Pw_forum] error 208, reading namelist cell

[Gabriele Sclauzero]

Dear Elie,

    the / should go at the end of each namelist, not at the beginning.  
The F90 standard prescribes that a namelist named, for instance, TEST,  
can be accessed with

&TEST
...
/

or

&TEST
...
&END

The namelist "cell" has not been closed in your example.


HTH


GS


Il giorno 04/giu/10, alle ore 15:25, Elie Moujaes ha scritto:

> Dear All,
>
> I am trying to relax a system using vc-relax and I am getting the  
> following error:
>
> From read_namelists : error # 1
> reading namelist cell....
>
> I have checked that the input is missing and that &ions precedes  
> &cell in the input. Part of the input is below..Thanks
>
>  /
>  &system
>     ibrav=  0, celldm(1) =1.88972, nat=60, ntyp= 1, ecutwfc =  
> 110D0 ,occupations='smearing', smearing='methfessel-paxton',  
> degauss=0.01
> /
>  &electrons
>     conv_thr=1.D-8,
>     mixing_beta=0.05D0,
>     mixing_mode='local-TF',
>     diagonalization='david'
>  /
>   &ions
>     ion_dynamics = 'bfgs',
>     pot_extrapolation = 'second-order',
>     wfc_extrapolation = 'second-order'
> /
>   &cell
>     cell_dynamics = 'bfgs',
>     press_conv_thr = 0.1
>
> CELL_PARAMETERS hexagonal
>
> 24.527679   0.000000    0.000000
> 0.000003    6.614491    0.000000
> 0.000000    0.000000   10.000000
>
> ATOMIC_SPECIES
>  C  12.0107  C.pz-vbc.UPF
> ATOMIC_POSITIONS angstrom
>  C   -11.737980    -3.561278     0.000000
>  C   -11.057718    -1.211571     0.000000
> .......
> ..............
>
> Elie Moujaes
> University of Nottingham
> NG7 2RD
> UK
>
>
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
    PH H2 462, Station 3, CH-1015 Lausanne

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