[Wien] WARNING on scf file: QTL-B value

Pablo de la Mora delamora at servidor.unam.mx
Tue Feb 24 14:00:30 CET 2009


Dear Wien-users,
I am trying to calculate FeAl with LDA+U, I get a warning in the 'scf' file:
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3031.300117

which leads me to:

:WARN : QTL-B value eq.   2.25  in Band of energy   0.21326   ATOM=    
1   L=  2
:WARN : You should change the E-parameter in case.in1 or use -in1new switch

I have tried to use the '-in1new' switch, alternatively I tried to put 
orbitals into 'in1' for atom 1:

 2    0.000     0.000 CONT 1

or at

2    1.000     0.000 CONT 1

to give flexibility

and in some cases I was able to remove the WARNING, but it returns when 
I run it at higher RxK value (=8).

Any suggestions

       Pablo de la Mora


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