[Wien] SCF stoped at the first lapw1

[Bing Zhou]

Dear Lyudmila:

Thanks! I am digesting your instructions, I will let you know the result.

Have a nice weekend!


On Sat, 8 Nov 2003, Lyudmila Dobysheva wrote:

> On Sat, 8 Nov 2003, Bing Zhou wrote:
>
> > > The calculations for my supercell stoped at the first lapw1 with the
> > > following message:
> >
> > >  Location:  the READ statement at line 133 of "atpar.f"
> > >  Unit:  5
> > >  File:  kaolinite3_super.in1c
>
> The file that was attached is certainly wrong, it's trunkated.
> I am attaching the file I have received but the parameter RKmax is not the
> best for your case, I think. Also in your file there was a local orbital
> for Si:
>  0   -1.13      0.010 CONT 1
> Why?
>
> Aren't you worrying about so large difference in the MT radii in your
> system (1.8 for Si and Al and 0.8 for H)? I see that you cannot do
> otherwise but will the program work correctly with it? Our guru P.Blaha
> teaches us in FAQ:
> *  For hydrogen in very short C-H, O-H or similar bonds: Select the H
> sphere radius about half of it's partner (typically C: 1.2, H: 0.6
> bohr). Reduce RKMAX (3-4 might be sufficient; check!), increase GMAX
> (case.in2) to 20.
>
> Best regards
>   Lyudmila Dobysheva
> ------------------------------------------------------------------------
> Phys.-Techn. Institute of            |   Tel.(home):   7 (3412) 442118
> Ural Branch of Russian Ac. of Sci.   |   Tel.(office): 7 (3412) 218988
> 426001 Izhevsk, ul.Kirova 132        |   Fax:          7 (3412) 250614
> RUSSIA                               |   E-mail: lyu at otf.fti.udmurtia.su
> ------------------------------------------------------------------------
> http://fti.udm.ru/ltt/personals/dobysh.htm
> ------------------------------------------------------------------------
>



Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395