[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
More information about the Wien
mailing list