[Pw_forum] Relaxation error with force=NAN in PWSCF v.5.0.2 (svn rev. 9656)

[Giuseppe Romano]

Hi Leo,

have you fixed that problem (NaN forces)? I am having the same issue with
Germanene.

Thanks,

Giuseppe

On Tue, Jan 14, 2014 at 12:38 PM, Ning Shen <freephys at gmail.com> wrote:

> Hi, PWSCF maters,
>
> I am running a test job with Germanane. The lattice information is from
> http://pubs.acs.org/doi/abs/10.1021/nn4009406 and I create a supercell
> with it.
>
> I have tested with unitcell which works fine with attached input file
>
>  but has problem with supcercell with attached input and output for
> details.
>
> Simply speaking, force is Nan while ends properly with converged
> optimization
>
>      negative rho (up, down):  0.823E+00 0.000E+00
>      atom    1 type  1   force =            NaN           NaN           NaN
>      atom    2 type  2   force =            NaN           NaN           NaN
>      atom    3 type  1   force =            NaN           NaN           NaN
>      atom    4 type  2   force =            NaN           NaN           NaN
>      atom    5 type  1   force =            NaN           NaN           NaN
>      atom    6 type  2   force =            NaN           NaN           NaN
>      atom    7 type  1   force =            NaN           NaN           NaN
>      atom    8 type  2   force =            NaN           NaN           NaN
>      atom    9 type  1   force =            NaN           NaN           NaN
>      atom   10 type  2   force =            NaN           NaN           NaN
>      atom   11 type  1   force =            NaN           NaN           NaN
> ...
>      atom   63 type  1   force =            NaN           NaN           NaN
>      atom   64 type  2   force =            NaN           NaN           NaN
>
>      Total force =          NaN     Total SCF correction =     0.000074
>
>      BFGS Geometry Optimization
>
>      bfgs converged in   1 scf cycles and   0 bfgs steps
>      (criteria: energy < 0.10E-05, force < 0.40E-03)
>
>      End of BFGS Geometry Optimization
>
> The software info is :      Program PWSCF v.5.0.2 (svn rev. 9656)
> hardware is : Intel node system (https://www.xsede.org/tacc-stampede
>
> I have tested with more k point, like 10 10 1
> or add nosym=true to input file but still the same error.
>
> Can you please help me to see what went wrong?
>
> Many thanks
>
> Leo
>
>
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