No, this only has meaning if you also remove/add charge from/to the system.
If you use NetCharge-flag you remove/add charge from/to the unit cell. SimulateDoping ensures a charge-neutral cell by adding charge near atoms in case NetCharge is used. If NetCharge is not used, or 0, then SimulateDoping has no effect (the cell is already charge neutral). 2014-05-11 5:28 GMT+00:00 mina farahani <[email protected]>: > Hello All, > > I was working on the tests in siesta and I came across the term > "SimulateDoping". > In the manual it says that this feature corrects the background charge of > the doped system. > > My question is: Do I have to use this term when I am doping the system > with a neutral atom that does not add/subtract any electrons to my system? > Or, as the system has large vacuum, setting this boolian to .true. will > result in more accurate results? > > I hope someone will kindly answer my question. > > Best Regards, > Mina Farahanizadeh > -- Kind regards Nick
