[Pw_forum] problem on "vc-relax" issue

[degironc]

the namelists are read in a specific order: &ions must come before &cell
stefano

陳 少華 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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