[QE-users] volume optimization

[Paolo Giannozzi]

Thank you for reporting this, it will be fixed in the next version.
Meanwhile, do not set all forces to zero. Explanation: the new code no
longer computes the forces (because you set all of them to zero).
Unfortunately it still uses them, but they are not initialized and produce
funny numbers.

Hint: if something that used to work doesn't work any longer, a "diff"
between the old and new output may sometimes quickly reveal why.

Paolo

On Thu, Nov 25, 2021 at 3:06 PM <dariusz.chrobak at us.edu.pl> wrote:

> Dear Developer and Users,
>
> I am wondering if somebody encountered the error:
>
> "Error in routine checkallsym (1): some of the original symmetry
> operations not satisfied"
>
> when using cell_dofree='volume' option with QE6.8 (openblas, scalapack,
> gnu, openmpi).  Interestingly the error does not appear when use of earlier
> versions of QE, eg. 6.7.
>
> The input file contains:
>
> &control
> calculation='vc-relax', restart_mode='from_scratch',
> prefix='si', pseudo_dir='../../pseudo', outdir='./out'
> /
> &system
> ibrav= 1, celldm(1)= 10.2328, nat= 8, ntyp= 1,
> ecutwfc = 30.0, occupations='tetrahedra'
> /
> &electrons
> conv_thr = 1.0d-9,
> /
> &ions
> /
> &cell
> cell_dofree='volume', press_conv_thr=0.1
> /
> ATOMIC_SPECIES
> Si 1 Si.pbe-rrkj.UPF
> ATOMIC_POSITIONS (crystal)
> Si 0.00000 0.00000 0.00000 0 0 0
> Si 0.50000 0.50000 0.00000 0 0 0
> Si 0.50000 0.00000 0.50000 0 0 0
> Si 0.00000 0.50000 0.50000 0 0 0
> Si 0.25000 0.25000 0.25000 0 0 0
> Si 0.75000 0.75000 0.25000 0 0 0
> Si 0.75000 0.25000 0.75000 0 0 0
> Si 0.25000 0.75000 0.75000 0 0 0
> K_POINTS (automatic)
> 6 6 6 1 1 1
>
>
>
> If you know the problem, forget about this message :)
>
>
>
> Best regards,
>
> Dariusz Chrobak
>
> Faculty of Science and Materials Engineering,
>
> Uniwersity of Silesia in Katowice, Poland
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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