[Wien] qtlb erro of Ba

[Peter Blaha]

As mentioned in the UG   -in1new   is potentially unsave. If problems 
occur with -in1new, switch back by using -in1orig

Most likely the problem comes because in the Ba atom the semicore Ba 5p 
state is rather high in energy and comes close to the E-parameter for Ba 
6p. The 2 lines for the l=1 state are very suspicious.

I suggest to set
  1    0.524     0.000 CONT 1
  1   -1.272     0.001 CONT 1

which means: for the low 5p state we "search for the resonance", while 
the 6p is set to a rather high energy.   The free Ba atom does not have 
6p states occupied anyway (one could even remove this line).


On 11/14/2017 12:58 AM, chin Sabsu wrote:
> Dear Sir,
> I faced QTL-B error and I changed Ef in case.in1 to -0.5 but it
> automatically restored to the original value after a couple of cycles.
>
> Please suggest me what should I change so that the qtlb error do not
> occur. I also used in1new 2 and the scf went more than 70 cycles and  I
> again saw QTLb error.
>
> case.in1
>
> WFFIL  EF=-.14804804753333330523   (WFFIL, WFPRI, ENFIL, SUPWF)
>   9.70     10   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN
> WF,V-NMT,lib,gridshape,hm/lm)
>  -.3510666336   4   0      global e-param with N other choices, napw
>  0   -0.194     0.000 CONT 1
>  0   -2.432     0.000 CONT 1
>  1   -0.524     0.000 CONT 1
>  1   -1.272     0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       1.5    12   emin / de (emax=Ef+de) /
> nband
>
> case.scf2
>
> :WARN : QTL-B value eq.   4.29 in Band of energy  -1.27242  ATOM=    1
> L=  1
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
>
> :WARN : QTL-B value eq.  52.40 in Band of energy  -0.77341  ATOM=    1
> L=  1
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
>
> A solution is mentioned here [1, 2] but I could not understand how to
> use it.
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09819.html
> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09819.html>
> [2] http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html
> <http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html>
>
> <http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html>
>
> <http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html>
>
> <http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html>
> In Ref 1 it is recommended to use a small rmt for Ba that I do not want
> to use as I am using the same parameters as reported 1n paper.
> In ref, it is reported to remove the last line of the corresponding L
> (here it might be  1   -1.272     0.000 CONT 1. Is it?) I removed it and
> changed 4  to 3 in the third line but still qtlb error occurring.
>
> <http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html>
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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