Dear Lan,
I would at least try to raise the electronic
temperature to 500.0 K or so, especially if your
system is expcted to be metallic and I'd do the
calculation spin polarized.
Good luck,
Riccardo
En/na L. Li ha escrit:
Dear All
I am doing a total energy calculation of a strucutre containing C and Fe
atoms. However, dDmax in SCF never converges. I have changed
DM.MixingWeight and DM.KickMixingWeight into very small values (0.008)
and enlarged DM.NumberPulay into 12. They did not work either. Do you
have any idea to solve this problem? Thanks.
Here is my SCF options:
# SCF options
MaxSCFIterations 500 # Maximum number of SCF iter
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.MixingWeight 0.008 # New DM amount for next SCF cycle
DM.NumberPulay 12
DM.KickMixingWeight 0.008
WriteDM yes
DM.UseSaveDM True
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 300 K
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Riccardo Rurali
Escola Tècnica Superior d'Enginyeria (ETSE)
Universitat Autònoma de Barcelona (UAB)
Campus de la UAB
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 581 3531
fax.: +34 93 581 2600
e-mail: [EMAIL PROTECTED]
