[Wien] equivalent-core approximation

[Michael Gurnett]

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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