[CPMD-list] LSD/KPOINTS and Fermi energy/FEMD

[Eung-Gun Kim]

Dear CPMD List Subscribers,

While running calculations on an organic crystal and a metal slab with
CPMD-3.7.2, I have encountered the following two problems:

  1) When I combine LSD with KPOINTS, the program stops with memory-related
errors such as "PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (DFNL)
[PROC=   0] p0_24396:  p4_error: : 999".  Reducing the system size doesn't help.

  2) How do you obtain the Fermi energy from a FEMD calculation?

Thank you very much for reading.

Regards,

E Kim