[Q-e-developers] Minor bug for vc-relax calculation

[Thomas Brumme]

OK, sorry for the dumb "report", but it is a general feature...

I think it should be mentioned somewhere that the order of the namelists 
cannot be changed.

Cheerio

Thomas


On 05/15/17 17:33, Thomas Brumme wrote:
> Dear all,
>
> I think I found a minor bug - at least it is reproducible using gfortran
> 4.9.2-10 and ifort 2017.2.174
>
> If one tries to start a vc-relax simulation and the namelist CELL is
> before IONS the code stops.
> For example, the following crashes, while it works if &CELL is after &IONS
>
> &control
>    calculation = 'vc-relax'
>    restart_mode = 'from_scratch',
>    prefix = 'silicon',
>    pseudo_dir = './',
>    outdir = './'
>    /
> &system
>    ibrav = 2,
>    celldm(1) = 10.20,
>    nat = 2,
>    ntyp = 1,
>    ecutwfc =18.0,
> /
> &electrons
>    diagonalization = 'cg'
>    mixing_mode = 'plain'
>    mixing_beta = 0.7
>    conv_thr =  1.0d-8
> /
> &cell
>    cell_dynamics = 'bfgs',
> /
> &ions
>    ion_dynamics = 'bfgs',
> /
> ATOMIC_SPECIES
>    Si  28.086  Si.pz-vbc.UPF
> ATOMIC_POSITIONS
>    Si 0.00 0.00 0.00
>    Si 0.25 0.25 0.25
> K_POINTS automatic
> 4 4 4 0 0 0
>
> Not sure if this is really a bug, but it was quite difficult to figure out.
>
> Kind regards
>
> Thomas
>

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de