NaN in the output

CarmineAutieri · Post by **CarmineAutieri** » Fri Jun 17, 2011 10:46 am

Dear all,

I found a NaN in my output.
This is my ouput.

symlatt : the Bravais lattice is tI (body-centered tetragonal)
En ingeo = 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 4.940656458412465E-324 0.000000000000000E+000
NaN 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
En ingeo = 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 4.940656458412465E-324 0.000000000000000E+000
NaN 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 4.243991581930545E-314
2.781342323134002E-309 1.011846442682873E-318 8.094771541462983E-320
............................
..................

I think that En ingeo is linked to atomic positions subroutine but the atomic positions are correct in the output.
can this NaN be a problem?? can I neglect this NaN??

Thanks

Carmine Autieri
Forschungszentrum Jülich - Peter Grünberg Institut (PGI)

Boris · Post by **Boris** » Fri Jun 17, 2011 5:41 pm

Hi

I had the same problem. Since my results were consistent, I just ignored it.

But I'm interested in what could be the issue.

jzwanzig · Post by **jzwanzig** » Fri Jun 24, 2011 10:27 pm

Hi, body-centered tetragonal has been a tricky case. If you send me your input file that causes the NaN I'll have a look at it.

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NaN in the output

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