[Wien] [Wien2k Users] Warning message in ENE for spin polarisation initialization

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I was trying to find out ENE for Fe_cubic case (Space Group: 229). It worked
ok for case which was not spin polarized. After spin polarization
initialization, the SCF also converged but with a warning message in ENE
******WARNING******

 

When I checked the case.scf2up and case.scf2dn, the following was seen 

case.scf2dn

QTL-B VALUE .EQ.    2.32158   in Band of energy    0.40876   ATOM=    1   L=
2

    Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
-in1new

 

 

:WARN : QTL-B value eq.   2.32  in Band of energy   0.40876   ATOM=    1
L=  2

:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch

 

case.scf2up

QTL-B VALUE .EQ.    2.27645   in Band of energy    0.67721   ATOM=    1   L=
2

    Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
-in1new

 

 

:WARN : QTL-B value eq.   2.28  in Band of energy   0.67721   ATOM=    1
L=  2

:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch

 

I used RKMax of 8.00 and global energy parameter of 0.30. 

When I changed E to 0.25 or 0.35, the warning message still came. 

Any suggestions as to how to remove the warning message? 

 

Suddhasattwa Ghosh  

 

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