[Pw_forum] does cell_dofree work?

[程迎春]

As far as I know, cell-dofree does not work.
2009/8/24 Pablo Aguado <paguado at gmail.com>

> Dear all,
>
> I'm playing around with the cell_dofree variable and I don't manage to
> make it work. Currently I'm trying to relax only the c lattice vector
> of a tetragonal cell together with the atomic coordinates, so I use
> the following:
>
> &control
>    calculation  = 'vc-relax'
>    restart_mode = 'from_scratch'
>    pseudo_dir   = '***/pseudo/'
>    outdir       = '***/tmp'
>    forc_conv_thr = 1d-3
>  /
>  &system
>    ibrav=6
>    celldm(1)=6.8
>    celldm(3)=1.1
>    nat=5
>    ntyp=3
>    nbnd=28
>    ecutwfc=30.0
>    occupations = 'fixed'
>  /
>  &electrons
>    diagonalization = 'cg'
>    conv_thr = 1d-8,
>    mixing_beta=0.2,
>  /
>  &ions
>    ion_dynamics = 'bfgs'
>    bfgs_ndim = 5
>    ion_positions = 'from_input'
>  /
>  &cell
>    cell_dynamics = 'bfgs'
>    cell_dofree = 'z'
>  /
> ATOMIC_SPECIES
>  Pb   207.2      Pb.pz-d-van.UPF
>  Ti    47.867    Ti.pz-sp-van_ak.UPF
>  O     15.9994   O.pz-van_ak.UPF
> ATOMIC_POSITIONS crystal
>  Pb    0.000    0.000    0.040   0 0 1
>  Ti    0.500    0.500    0.530   0 0 1
>  O     0.000    0.500    0.500   0 0 1
>  O     0.500    0.500    0.000   0 0 1
>  O     0.500    0.000    0.500   0 0 1
> K_POINTS {automatic}
>  6 6 6 1 1 1
>
> However, when I run PW, all the lattice vectors are relaxed. I've
> checked the mail list but it's not clear to me whether this variable
> is actually fully implemented or not.
>
> Am I doing something wrong?
>
> Thanks in advance,
>
> Pablo
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-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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