Problem with a DGEGV parameter
Posted: Tue May 21, 2013 7:34 pm
Dear VASP support, I run a scf calculation on a quite large system (171 atoms) and I decided to exploit the full potential of my machine (blugene Q) so I tried launch my calculation on 1024 core (each one with 1 GB of RAM) using the RMM-DIIS instead of Davidson to save memory. The run started well but unexpectedly at the electronic iteration 16 I received this message
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
I already sent you the input and output file at the email address vasp.materialphysik@univie.ac.at.
Thanks for your help,
Simone
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
** On entry to DGEGV parameter number 16 had an illegal value
I already sent you the input and output file at the email address vasp.materialphysik@univie.ac.at.
Thanks for your help,
Simone