[Wien] inst file editing

[Stefaan Cottenier]

> 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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