partial DOS & PROCAR WARNING
Posted: Fri Aug 25, 2006 8:02 am
Dear all,
Accidentally I had NPAR = 2 in my INCAR file, while also wanting to
calculate the PDOS with LORBIT = 1. However, at the very end of the
calculation, I got the warning that PDOS cannot be generated:
I know I can rerun by reusing CHGCAR and WAVECAR, but still it
would be nice if this warning is given at the very beginning of the
calculation, instead of at the end.
Regards,
Rob.
Accidentally I had NPAR = 2 in my INCAR file, while also wanting to
calculate the PDOS with LORBIT = 1. However, at the very end of the
calculation, I got the warning that PDOS cannot be generated:
Code: Select all
The partial DOS and the PROCAR file are not evaluated for NPAR/=1
please rerun with NPAR=1
would be nice if this warning is given at the very beginning of the
calculation, instead of at the end.
Regards,
Rob.