[Wien] EFERMI OUT OF ENERGY RANGE ERROR

[Roberto Iglesias]

Dear all

I know that this problem has been posted before, but none of the possible solutions in the mailing list or the 
Trouble shooting section in the UG have worked for me. After several SCF cycles (sometimes more than 30) my 
calculations stop with an error in LAPW2. Looking at the uplapw2.error file I see:

  'FERMI' - EFERMI OUT OF ENERGY RANGE
  'FERMI' - STOP IN EFI
  'FERMI' - ENERGY OF LOWER BOUND                 :   0.24094
  'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   : 176.07890
  'FERMI' - ENERGY OF UPPER BOUND                 :   0.24095
  'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 176.08584
  'FERMI' - ADD  175.19444
  'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
  'FERMI' - NOS **************************************************


I tried to increase emax in case.in1 and case.klist to no avail. NUME in param.inc_c in SRC_lapw1 is already 
2000, so I think the problem is not that. There are no oscillations after grepping :DIS in case.scf and I 
didn't find any "eigenvalues below" message in any *scf* file and in output1 it says there are 0 eigenvalues 
below my emin energy in case.in1. I tried to use the -in1new switch but it didn't work either. The mixing 
factor I was using in case.inm is 0.10, I decreased it to 0.05 but it didn't help. Finally, I switched to a 
different FERMI method and instead of TETRA I used TEMP 0.004 in case.in2. Then the calculation converged and 
ended perfectly. However, when I try to turn again to TETRA, it crashes.

Any suggestions are warmly welcome.

Thanks in advance

Roberto


-- 
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Roberto Iglesias
High Temperature Materials Project
Laboratory for Materials Behaviour
Nuclear Energy and Safety Department
OHLD/013
PAUL SCHERRER INSTITUT
CH-5232 Villigen PSI
phone: +41 (0)56 310 54 81
fax:   +41 (0)56 310 35 65
e-mail: roberto.iglesias at psi.ch
Internet: www.psi.ch
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