[Wien] equivalent-core approximation

[Peter Blaha]

Check the amount of leakage and the proper number of electrons (:NEC01)

Eventually try a "shift" in case.inc (see UG, this shift was intended for 
putting the 4f states into the core)

> TRouble is at the moment I cannot even place the Ge 3d electrons into core
> follwoing Peters instructions. I get to the fourth scf and it crashes. Usually
> not giving an error. Most reasantly the error was the following
> 
> --------------------------------------
> 
> 
> Input/Output Error 148: Invalid character
> 
>   In Procedure: insld
>        At Line: 95
> 
>      Statement: Formatted READ
>           Unit: 20
>   Connected To: Li_Ge3x2.struct
>           Form: Formatted
>         Access: Sequential
> Records Read   : 495
> Records Written: 0
> 
> Current I/O Buffer:
> 
>   2      NUMBER OF SYMMETRY OPERATIONS
>            !
> 
> 
> End of diagnostics--------------------------------------
> 
> What I have done is starting with a normal calculation reaching convergance,
> Than I did the following
> 
> 1.    removed the following 2 lines in case.in1c for all Ge atoms
> 
>     2   -1.82      0.010 CONT 1
>     2    0.30      0.000 CONT 1
> 
> and also changed the 4 to a 2 to reflect the removal of these two lines
> 
> 2.    changed NE in case.in2c to reflect that I'm removing 10 electrons in
> every Ge
> 
> 3.   Added the follwoing two line in case.inc, placing Ge 3d in core
> 
> 3, 2,4               ( N,KAPPA,OCCUP)
> 3,-3,6               ( N,KAPPA,OCCUP)
> 
> and also increasing the number of orbitals by 2
> 
> 
> I've tried decreasing the mixing factor, and the PW mixing to 0.05 and 0.1
> respectively. I've also tried using PRATT.
> 
> But I'm still getting crashes
> 
> Any help would be great.
> 
> Mick
> 
> ----- Original Message ----- From: <buero at luitz.at>
> To: <wien at zeus.theochem.tuwien.ac.at>
> Sent: Friday, February 25, 2005 6:19 PM
> Subject: Re: [Wien] equivalent-core approximation
> 
> 
> On Thu, 24 Feb 2005, Michael Gurnett wrote:
> 
> > Thank you Peter for your very indepth reply. This method you have is what I
> > originally tried. Howerver, once I made all the changes I found that the SCF
> > would oscilate even with a mixing factor of 0.01 and would eventually crash.
> > If this is the best method I will try it again, and with any luck I can
> > continue on from there.
> 
> When I met such a oscillating condition in my core hole calculations, what
> often helped was a "step by step approach": instead of 1 full core hole, I
> started with 0.5 (half a core hole) ran SCF then increased to 0.8, rerun
> SCF and finally run SCF on a 1.0 corehole. For the systems I was
> interested in this worked amazingly well.
> 
> Best
>   Joachim
> 
> Mit freundlichen Grüssen
>   Joachim Luitz
> 
> --
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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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