[Wien] Layer of BaF2

[Peter Blaha]

Look into your case.scf2 file: It should contain something like:
:WARN : QTL-B value eq.  43.37 in Band of energy  -0.40929  ATOM=    2 
L=  1

It tells you what the problem is (F-p energy parameter). This is set to 
0.3, which means it will be set to EF-0.2, but the problematic 
eigenvalues are at -0.4
Since this is a surface, EF will be MUCH MORE NEGATIVE than the assumed 
value of 0.3. Set EF=-0.4 in case.in1c and restart.

BUT: 2 problems:

a) Your RMTs: Why has Ba 2.1 and F 2.5 ????? (use setrmt)

b) I doubt that such a calculation is meaningful.
BaF2 cleaves along the 111-plane and your input seems to be quite 
unphysical.


On 11/04/2014 11:26 PM, mourad boujnah wrote:
> Dear Wien2k users:
>
> I want to build a layer of BaF2 and see the effect of surface on the
> gap. Following the steps of creating the structure. and initialization
> The calculation starts with Lapw0, lapw1 and error appears in lapw2
> I have tried to solve the problem on the link:
> http://www.wien2k.at/reg_user/faq/qtlb.html
>
> Trying to change the Energy-parameters,or  RMt but nothing worked
> Please i need a help
> Best regards
>
> --
> Mourad BOUJNAH
> PhD Student in laboratory of magnetism and physics of high energy
> Faculty of Sciences in Rabat - Morocco
> Tel: _+212 __677316706_
> Email: _boujnah.mourad at gmail.com <mailto:boujnah.mourad at gmail.com>
> _/"Research is to see what everybody else has seen, and to think what
> nobody else has thought"/
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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