the namelists are read in a specific order: &ions must come before &cell
stefano
? ?? wrote:
>Dear members,
>I got a little problem on "vc-relax" issue.This is
>part of input file below:
>
> &CONTROL
> calculation = 'vc-relax' ,
> restart_mode = 'from_scratch' ,
> outdir =
>'/home/max/espresso-3.0/tmp/' ,
> pseudo_dir =
>'/home/max/espresso-3.0/pseudo/' ,
> prefix = 'sc0.001' ,
> tstress = .true. ,
> tprnfor = .true. ,
> /
> &SYSTEM
> ibrav = 0, celldm(1) =6.62,
> nat = 4, ntyp = 2, ecutwfc = 64.0,
> occupations='smearing',
>smearing='gaussian',degauss=0.01
> /
> &ELECTRONS
> conv_thr = 1.0d-8 ,
> mixing_mode = 'plain' ,
> mixing_beta = 0.7 ,
> diagonalization = 'cg' ,
> /
>&CELL
> cell_dynamics = "damp-w",
>/
>&IONS
> pot_extrapolation = "second_order",
> wfc_extrapolation = "second_order",
>/
>CELL_PARAMETERS {hexagonal}
> 1.000000000 0.000000000 0.000000000
> -0.500000000 0.866025404 0.000000000
> 0.000000000 0.000000000 1.609000000
>
>
>But output file showed that:
>
>
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from read_namelists : error # 1
> reading namelist cell
>
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>So what I missing setup (necessary) in namelist cell
>?(I had try several settings but got the same error
>message above)
>
>max
>
>
>
>
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