[Wien] Error in Parallel LAPW2

[Peter Blaha]

> The error message in lapw2.error was the following:
> -----------------------
>  'FERMI' - EFERMI OUT OF ENERGY RANGE
>  'FERMI' - STOP IN EFI
>  'FERMI' - ENERGY OF LOWER BOUND                 :  -6.96787
>  'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000
>  'FERMI' - ENERGY OF UPPER BOUND                 :   3.00997
>  'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  12.00000
>  'FERMI' - ADD   12.00000
>  'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0003.176
>  'FERMI' - NOS **************************************************

count the eigenvalues in case.scf1. Compare this with NE of case.in2
Do you have enough eigenvalues ? You may need to increase the E-window
(case.in1).

If everything seems normal, try to use a different Fermi method. Change
case.in2 :  TEMP 0.004
and just try    x lapw2

Often you may change back afterwards...


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------