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

[Paolo Giannozzi]

Done, thank you for reporting

Paolo

On Mon, May 15, 2017 at 5:39 PM, Thomas Brumme
<thomas.brumme at uni-leipzig.de> wrote:
> 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
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222