[QE-users] Are my PBE0 calculations running correctly?

[NAIMI SALMA]

Dear experts,

I did a PBE0 for my material. and after some time I got this message in the terminal:



Invalid MIT-MAGIC-COOKIE-1 key[-Precision-3640-Tower:198424] Read -1, expected 68400, errno = 3
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node -Precision-3640-Tower exited on signal 9 (Killed).
--------------------------------------------------------------------------

[1]+  Exit 137




And when I go to the last lines in the output file , I find this:

     convergence has been achieved in   8 iterations

     Using ACE for calculation of exact exchange

     EXX grid:   175829 G-vectors     FFT dimensions: (  72,  72,  72)



It seems like I'm facing a problem. How can I fix it, please?

For the PBE0 I added the following lines to my input file in the &system block:


input_dft='pbe0',
nqx1 = 1, nqx2 =1, nqx3 =1,
x_gamma_extrapolation = .true.
exxdiv_treatment = 'gygi-baldereschi'









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

Salma NAIMI




PhD student-Mohamed 5 University-Rabat


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