[Wien] Error in Parallel LAPW2

[Hong, SamPyo]

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 **************************************************
**  testerror: Error in Parallel LAPW2
------------------------

I tried "grep :DIS case.scf" but it gives just a normal decreasing
values:

:DIS  :  CHARGE DISTANCE       0.9287374
:DIS  :  CHARGE DISTANCE       0.8719737
:DIS  :  CHARGE DISTANCE       0.1495920
:DIS  :  CHARGE DISTANCE       0.1492079

In fact, I'm already using small mixing parameter of 1.0.

Thank you so much for your great help !

Sampyo









> -----Original Message-----
> From: wien-admin at zeus.theochem.tuwien.ac.at 
> [mailto:wien-admin at zeus.theochem.tuwien.ac.at] On Behalf Of 
> Peter Blaha
> Sent: Wednesday, March 17, 2004 4:45 AM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: RE: [Wien] About isplit!!
> 
> 
> With this little information we cannot really help.
> 
> Please check the error files, the output files (error was in 
> lapw2, so check case.output2*), the case.dayfile and case.scf.
> 
> grep :DIS case.scf
> If this gives increasing values, most likely the scf cycle 
> diverged because of too large mixing.
> 
> in this case reduce mixing in case.inm (e.g. to 0.1), rerun
> x dstart
> rm *.broy*
> rm case.scf
> run_lapw
> 
>