[Wien] Is there a problem in bcc fe spin polerazed calculation with wien07.3 and wien07.2?

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.be
Mon Oct 15 09:59:11 CEST 2007

This is not really a problem. As has been discussed in the mailing list, 
such small QTL-B values are acceptable for APW+lo. As wien2k has evolved 
and my notes did not, such slight discrepancies between the actual code 
output and the output given in those notes might occur. Neglect this, 
and go ahead.


youcef bouhadda wrote:

> /Hi, everyone,  and specially to S.Cottenier: /
> /When //I performed a spin polerezaed calculation of bcc-Fe with the 
> wien07.3 (wien07.2) according to the note by S. Cottenier in page in 
> page 27(structur, rmt=2.2, case.in1 and mixer=0.1 k= 500) i have a 
> warning:/
> / QTL-B VALUE .EQ.    2.17380   in Band of energy    0.41798   
> ATOM=    1   L=  2/
> /    Most likely no ghostbands, but adjust Energy-parameters or use 
> -in1new/
> /:WARN : QTL-B value eq.   2.17  in Band of energy   0.41798   
> ATOM=    1   L=  2/
> /:WARN : You should change the E-parameter in case.in1 or use -in1new 
> switch./
> /of corse a warning in total energy. using -in1new, i have the same 
> problem. without spin polerised calculations it seems ok : no warning  
> (like the note by s cottenier). in the mailinglist the probleme is 
> detected with wien05 and it have corrected (i suppose). /
> /please is someone hwo have done a bcc fe calculation with wien07.3 or 
> wien07.2/
> /i have suse10.1 with mkl8.1 and intel /fc 9.1.041 and before (with 
> wien03 and wien01 ) i hav'nt this problem/
> /thank you very much /
> /sincerly/
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