[Wien] Strange results lapwdm

[David Tompsett]

Hi Peter,

Thanks for the response. The option r-index = 11 is not in the UG, but is
documented in Pavel Novak's technical report on the Hyperfine Field
calculation so other users may strike it in future.

Hopefully he will have some input.

Thanks,
David.

On Thu, Jun 7, 2012 at 7:47 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> You have to check directly in the code. Without looking in the code I do
> not know what r-index = 11  should do ? I guess this is not a documented
> option, but Pavel Novak migth have put in something ....
>
> Am 06.06.2012 14:11, schrieb David Tompsett:
>
>> Dear All,
>>
>> I have been attempting to use lapwdm to obtain the expectation value of
>> the radial distribution of orbitals i.e. <r>.
>>
>> I have attempted the simplest case that I could think of, the hydrogen
>> atom in a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of
>> the charge lies inside the muffin tin. Then after converged SCF cycles I
>> ran "x lapwdm -up" with input:
>>
>> -9.     Emin cutoff energy
>> 1       number of atoms for which density matrix is calculated
>> 1 1 0  index of 1st atom, number of L’s, L1
>> 11 1   r-index, (l,s)-index
>>
>>  From the solution of the Schroedinger equation for a Hydrogen atom, the
>> result should be <r> = 1.5 au.
>> However the result from :XOP in the output of lapwdm is 104670.12. I do
>> not know what the units are. Also, the value of this result seems to
>> vary strongly with the RMT.
>>
>> Can anyone help me understand this behaviour or if there is a problem
>> with lapwdm? I looked through the source code, but could not follow it.
>>
>> Many thanks,
>> David.
>>
>>
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
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> Austria
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