[Wien] inst file editing

[Chandrika]

Thanks Stefaan,
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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