Thanks a lot..
On Sun, Aug 17, 2014 at 3:14 AM, I. Camps <[email protected]> wrote: > I Dear Suman, > > You have two different type of charge analysis. One is simple: to get the > charge distribution. The second one is to get the charge transfer from/to > your system. > > In the first case, your system is only one. In this case, you calculate > the charge distribution (using one or different schemes) and you are set. > > In the second case, your system has an initial conformation/configuration, > them it suffers some modification giving it a final > conformation/configuration. In this case, you calculate the charge > distribution BEFORE the fenomenum that alter the conformation/configuration > and calculate again AFTER the fenomenum, so, you calculate the charges > twice. After that, you calculate the charge transfer as the difference > between the two situations. > > An example: the water molecule. > > If you one to get the charges in each atom, you calculate the charge > distribution for the atoms in the molecule only one time. > > If you want to calculate the charge modification in the O (the difference > between the isolated and molecular atoms) you must do the calculation > twice: one for the isolated atom and one for the molecular atom. Then, > you calculate the "transferred" charge as > Charge_O_isolated-Charge_O_molecular. > > Regards > On 15 Aug, 2014 1:22 AM, "Suman Chowdhury" <[email protected]> > wrote: > >> 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 <%2B91-9830512232>* >> >> -- *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- 700009, West Bengal, India.* * Ph no-+91-9830512232*
