### Error in Dynamical Matrix run

Posted:

**Wed Apr 03, 2019 8:59 am**Hi all

I'm trying run a dynamical matrix run to get the ZPE corrections.

When running the job, I'm getting errors with NaNs appearing in the output.

I'm running the job with 9 DOFs, 3 images with NSW=4.

Could anyone explain why this error appears and suggest a way to avoid this error?

I check the job does fine for other systems and parameter settings,

so I assume this is an error that can be fixed by tuning the calculation system or setting

I'll attach the files I used for the calculation.

Thanks

M.-C.

Error message in OUTCAR:

===================================

....

DYMAT: LEAVING

stress matrix after NEB project (eV)

-7.62932 -0.25918 0.13745

-0.25918 -6.93207 0.40593

0.13745 0.40593 -1.63994

FORCES: max atom, RMS 0.395335 0.120593

FORCE total and by dimension 0.525654 0.324304

Stress total and by dimension 10.461900 7.629325

Steepest descent step on ions:

trial-energy change: -0.000644 1 .order 0.000000 0.000000 0.000000

(g-gl).g = 0.000E+00 g.g = 0.000E+00 gl.gl = 0.000E+00

g(Force) = 0.000E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00

gamma = 0.00000

trial = 1.00000

opt step = NaN (harmonic = NaN) maximal distance = NaN

next E = NaN (d E = NaN)

--------------------------------------------------------------------------------------------------------

WAVPRE: cpu time 1.3037: real time 1.0094

FEWALD: cpu time 0.0009: real time 0.0009

I'm trying run a dynamical matrix run to get the ZPE corrections.

When running the job, I'm getting errors with NaNs appearing in the output.

I'm running the job with 9 DOFs, 3 images with NSW=4.

Could anyone explain why this error appears and suggest a way to avoid this error?

I check the job does fine for other systems and parameter settings,

so I assume this is an error that can be fixed by tuning the calculation system or setting

I'll attach the files I used for the calculation.

Thanks

M.-C.

Error message in OUTCAR:

===================================

....

DYMAT: LEAVING

stress matrix after NEB project (eV)

-7.62932 -0.25918 0.13745

-0.25918 -6.93207 0.40593

0.13745 0.40593 -1.63994

FORCES: max atom, RMS 0.395335 0.120593

FORCE total and by dimension 0.525654 0.324304

Stress total and by dimension 10.461900 7.629325

Steepest descent step on ions:

trial-energy change: -0.000644 1 .order 0.000000 0.000000 0.000000

(g-gl).g = 0.000E+00 g.g = 0.000E+00 gl.gl = 0.000E+00

g(Force) = 0.000E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00

gamma = 0.00000

trial = 1.00000

opt step = NaN (harmonic = NaN) maximal distance = NaN

next E = NaN (d E = NaN)

--------------------------------------------------------------------------------------------------------

WAVPRE: cpu time 1.3037: real time 1.0094

FEWALD: cpu time 0.0009: real time 0.0009