Dear Siesta users,
I compiled the parallel version of siesta code sucessfully, but it
seems that it can't run normally with GGA method.
For the pseudopotential was generated by means of GGA-PBE method, I
defined XC.functional GGA and XC.authors PBE in the .fdf file.
But it can't work and the following is the error information in the
output file:
InitMesh: MESH = 30 x 24 x 24 = 17280
InitMesh: Mesh cutoff (required, used) = 10.000 12.406 Ry
rank 1 in job 51 mitp4.emsl.pnl.gov_58106 caused collective abort of
all ranks
exit status of rank 1: killed by signal 9
However, if I delete the above definitions, then the job can run normally.
It seems that there is something wrong with the parallel calculation
with GGA method.
I wonder if someone has ever met such problem and can give me some
suggestions on how to solve such problem.
Thank you very much.
Helean
