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

[Mehmet Topsakal]

I had this problem.
Cray compiler on BlueWaters system was generating NaN forces with LDA+U
calculations.

I switched to gnu compiler and problem was solved.

On Mon, Feb 23, 2015 at 10:44 AM, Giuseppe Romano <romanog at mit.edu> wrote:

> 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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>
>
>
>
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-- 
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
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