[Wien] Strange results lapwdm

[David Tompsett]

Hi Gavin,

That is a good idea, with RINDEX= -11 we obtain:
WEIGHTS READ
 Calculation of <X>, X=1/r**1
  atom   L        up          dn         total
  product Usym*Coupl after densmat
         0.98974
 Density matrix, imag part
         0.00000

:XOP  1  0     0.98974     0.00000     0.98974

This looks healthier, the answer should formally be 1/r_0 if we neglect
relativistic effects.

So perhaps the problem is just for krad > 10?

Many thanks,
David.

On Thu, Jun 7, 2012 at 2:53 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  May or may not help:
>
> RINDEX = 11 => r**krad for krad > 10 => :XOP 104670.12 (large number)
>
> Adding a negative sign will change the calculation:
>
> RINDEX = -11 => 1/r**krad for krad < 10 => :XOP ? (small number)
>
> File of reference: $WIENROOT/SRC_lapwdm/radint.f
>
>
> On 6/7/2012 7:08 AM, David Tompsett wrote:
>
> 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.
>>>
>>>
>>>  _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>> --
>> Peter Blaha
>> Inst.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
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