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

[Saeid Jalali]

> I am trying to calculate total energy of individual 
> atoms like Gallium. How to calculate it,

If you would not use it to calculate cohesive energy,
you can find total energy of each atom quickly in the
output file of the atomic lstrat program, that is
case.outputst.

If you would calculate cohesive energy, your approach
(increasing lattice parameter) gives better result.


> 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.
 
The size of the lattice parameter to avoid interacting
with the nearest neighbors depends on the selected
space group (e.g. F, B, P?). For P symmetry 30 Bohrs
seems to be so large.

Your,
Saeid.

Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
http://62.60.197.217/~sjalali/ho/jalali.html
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