[Wien] Problem in Calculation of Total Energy of Individual Atoms

[Torsten Andersen]

Dear Mr. Ahmed,

I believe your "actual problem" is the desire to calculate the total 
energy of a free atom...

However, you may trace the "BAD HEADER" error, and you will probably 
find that there is a set of stars (********) or similar in a place where 
there should be a number. This you can repair by changing the format of 
the number where it is being written (find the program that writes the 
number and change it there, then in lapw0).

Even if you can repair the problem in this manner I doubt that you can 
get reasonable values for properties of free atoms from a bulk code.

Best regards,
Torsten Andersen.

Rashid ahmed wrote:
> Dear All Wien2k User and developers
>  
>  
> I am trying to calculate total energy of individual atoms like Gallium. 
> How to calculate it, for this purpose,I have read mailing list and FAQ 
> about the calculation of total energy of individual atoms and following 
> the instructions given in FAQ and mailing list. I have tried this 
> calculation many times with every time taking different lattice 
> constants e.g by taking 10 to 15 angstrom mean 17.00 bohr to about 30 
> bohr but fail to go ahead. where is problem, I will appreciate if any 
> one guide me in detail and point out my actual problem.
> whatever be the inputs 17 Bohrs or 30 Bohrs, every time when I run SCF, 
> at once message of "BAD HEADER" appears and calculation stops with 
> errors in LAPW0 file.
>  
> Thanking in Advance
> R. Ahmed
>  
>  
> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/