ABINIT Discussion Forums

Hi,

I've been doing some DOS calculations with abinit 7.2 within the PAW formalism. I managed to run the calculations successfully on CuO with 6x6x6 kpt grid, but for a 8x8x8 grid the code crashes after writing out the density at the end of the SCF run. I see two files named fort.300 and fort.400. The only difference in input files for 6x6x6 and 8x8x8 calculations is in ngkpt.

Last outputs to my log file is:

ioarr: writing density data
ioarr: file name is cuo888_DEN
ioarr: data written to disk file cuo888_DEN
partial_dos_fractions : rmax = 2.2063195757999998
Unit cell volume ucvol= 5.3946654E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.94800000E+01 9.00000000E+01 degrees
kpgio: loop on k-points done in parallel
-P-0000 leave_test : synchronization done...
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 2398 on node ubuntu exited on signal 9 (Killed).
--------------------------------------------------------------------------

There are a couple of mkdenpos and fft grid warnings, but they are nowhere near the crashing point.