[QE-users] Energy calculation terminates by itself

[Pooja Vyas]

While computing energy of CaO with 216 atoms, the run gets terminated by
itself after 6 iterations  with the following message,


iteration #  6     ecut=   100.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.13E-07,  avg # of iterations =  3.0

     negative rho (up, down):  1.895E-02 0.000E+00

     total cpu time spent up to now is    72841.4 secs

     total energy              =  -11567.81444733 Ry
     Harris-Foulkes estimate   =  -11567.81462302 Ry
     estimated scf accuracy    <       0.00039198 Ry

     iteration #  7     ecut=   100.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
-------------------------------------------------------

What could be the reason for this termination?
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