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

[Ning Shen]

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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