[Wien] inst file editing

[Peter Blaha]

lstart does not allow to use E-cut .lt. -10 Ry, because I'd consider this 
"not normal" and "not recommended".

There is no difference in a specification of

He 3
2s
2p
3s

or

Ne 1
3s

Both yields the same states for lstart. Only vie Ecut you can make a 
selection and define what the core states for the scf calculaton should 
be. And as mentioned before, only values above -10 are allowed.

(Otherwise you must modify case.inc and in1/2 yourself.)

> The problem is that in my crystal Si has 2s has  ~ -10.2 Ry. If I want cutoff
> core level between 1s ans 2s lstart does not accept any value above -10 Ry.
> How does one get around this problem? I thought modifying inst to create a He
> core would do the job.
> Thanks once again,
> Look forward to your suggestions,
> Best wishes,
> Chandrika
> ----- Original Message ----- From: "Stefaan Cottenier"
> <Stefaan.Cottenier at fys.kuleuven.be>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Friday, March 31, 2006 2:51 PM
> Subject: Re: [Wien] inst file editing
> 
> 
> > 
> > > In the case.inst file (for eg in TiC example) what do the numbers
> > > following Ne  3  5 mean?
> > > If I edit this file to take Si down to the He core then what would be the
> > > numbers following He?
> > > Can I generate such a core (deeper down than normal) using instgen?
> > 
> > At least the '5' is redundant (specified the XC-functional for the free atom
> > calculation in lstart). According to the UG, also the '3' seems to be
> > redundant now (twice this number is the total number of following lines).
> > 
> > To the authors: to avoid confusion in the future, couldn't instgen be
> > modified such that '3 5' etc. are not printed any more? (provided that the
> > '3' is indeed redundant, but I see lstart does not complain and works
> > correctly if it is missing). Similarly, the '6' could then be omitted in the
> > example case.inst at page 72 of the UG.
> > 
> > About generating a case.inst with more explicit states mentioned: see below
> > (you could get inspiration by applying instgen to Carbon). Why exactly do
> > you need this? If you want to consider more previous core states as valence
> > states, then you can just put another energy for lstart -- no need to modify
> > case.inst. Note as well that case.inst and case.inc must be compatible: what
> > you list extra in case.inst must be removed in the other.
> > 
> > Stefaan
> > 
> > 
> > case.inst:
> > 
> > Si
> > He
> > 2,-1,1.0  N
> > 2,-1,1.0  N
> > 2, 1,1.0  N
> > 2, 1,1.0  N
> > 2,-2,2.0  N
> > 2,-2,2.0  N
> > 3,-1,1.0  N
> > 3,-1,1.0  N
> > 3, 1,1.0  N
> > 3, 1,0.0  N
> > 3,-2,1.0  N
> > 3,-2,0.0  N
> > ****
> > ****         END of input (instgen_lapw)
> > 
> > case.inc:
> > 
> > 1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
> > 1,-1,2               ( N,KAPPA,OCCUP)
> > 0
> > 
> > 
> > 
> > 
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                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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