Dear Camps, Twice means? Can you please explain clearly what should be the process.
On Fri, Aug 15, 2014 at 3:23 AM, Bishal Bhattarai < [email protected]> wrote: > Can we get the wave functions out from the MULIKEN charge distribution ? I > want to calculate IPR( Inverse Participation Ratio ) for my 648 silica > atoms > > Bishal > > > On Thu, Aug 14, 2014 at 4:11 PM, I. Camps <[email protected]> wrote: > >> Hello Suman, >> >> If you want to calculate charge transfer you have to do your calculation >> twice and then calculate the difference of charges for the two >> calculations. You can use the diferente charge scheme implemented in >> SIESTA such as Voroni, Hirsfeld or Muliken (or all at the same time). >> Take a look in the manual for the wright keywords. >> >> Regards, >> On 14 Aug, 2014 6:50 AM, "Suman Chowdhury" <[email protected]> >> wrote: >> >>> Dear siesta user, >>> How I can estimate the charge transfer from atom to atom from SIESTA? >>> >>> -- >>> >>> >>> >>> *Junior research fellow Dept. of Physics, University of >>> Calcutta Kolkata- 700009, West Bengal, India.* >>> * Ph no-+91-9830512232 <%2B91-9830512232>* >>> >>> > -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 700009, West Bengal, India.* * Ph no-+91-9830512232*
