[Wien] inst file editing

[Chandrika]

Many thanks for your suggestions, Stefaan and Peter.
I was just trying to optimise my cell to a volume smaller or equal to the 
experimental value. My derivations now are giving me a value ~ 0.02Ang 
larger. So I tried to reduce the core size to see if that would help.
I would appreciate your suggestions on the best way of getting smaller 
optimised volumes  for a FCC cell .
Thank you very much,
Chandrika
----- Original Message ----- 
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, April 01, 2006 12:27 AM
Subject: Re: [Wien] inst file editing


> 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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