[Ifeffit] pre-release for Demeter 0.9.20 (Bruce Ravel)

[madhusmita sahoo]

One more problem is there, when i am saving the data in atoms and reopening
it, the Z co-ordinate of Ti site is getting changed from -0.125 to 0.875
automatically.

Regards
Madhusmita Sahoo,
SO/C,TFCS/SND/MSG(22171)
Indira Gandhi Centre for Atomic Research,
Kalpakkam, Tamilnadu


On 28 June 2014 17:23, madhusmita sahoo <krushna.chem at gmail.com> wrote:

>
> On 27 June 2014 22:30, <ifeffit-request at millenia.cars.aps.anl.gov> wrote:
>
>> pre-release for Demeter 0.9.20 (Bruce Ravel)
>
>
> I have tried the 64 bit version of  Demeter 0.9.20. Initially when i
> entered all the details for anatase, it gave the required paths. But when i
> pressed first hit button it showed perl has stopped working. so i cancelled
> and it got closed. after that when i am trying to run atoms I am not
> getting the required paths. rather I am facing the same old problem of
> having 6 oxygen atoms in the first co-ordination instead of 4 and 2 oxygen
> atoms at different R( i.e 1.9339 and 1.9796). Attaching the input file and
> the generated paths.
>
> Regards
> Madhusmita Sahoo,
> SO/C,TFCS/SND/MSG(22171)
> Indira Gandhi Centre for Atomic Research,
> Kalpakkam, Tamilnadu
>
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