[Wien] Anyone has benchmarked Wien2k on AMD Athlon 64 X2?

[nluo at uiuc.edu]

---- Original message ----
>Date: Fri, 31 Mar 2006 20:57:21 +0200 (CEST)
>From: Peter Blaha <pblaha at theochem.tuwien.ac.at>  
>Subject: Re: [Wien] inst file editing  
>To: A Mailing list for WIEN2k users 
<wien at zeus.theochem.tuwien.ac.at>
>
>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
>> > 
>> > 
>> > 
>> > 
>> > Disclaimer: 
http://www.kuleuven.be/cwis/email_disclaimer.htm
>> > 
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>> 
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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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Nie Luo

Research Assistant Professor
Department of Nuclear, Plasma and Radiological Engineering
University of Illinois at Urbana-Champaign
& Senior Scientist
NPL Associates, Inc

103 S Goodwin
Urbana, IL 61801