Dear Helean,
Try to increase the meshcutoff to something more reasonable: 100-150 Ry
Regards,
Eduardo
On 02/06/2007, at 10:47, Mu J. Helien wrote:
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 x24 x24 = 17280
InitMesh: Mesh cutoff (required, used) =10.00012.406 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
