[Pw_forum] How to calculate charge density difference

[Xiangmei Duan]

for details see INPUT_CHDENS

   !----FOR i = 1, nfile:
   !
   !      filepp(i)   file containing the 3D charge (produced by pp.x)
   !                  (AT LEAST filepp(1) REQUIRED)
   !      weight(i)   weight - The quantity to be plotted will be
   !                  weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3)+...
   !                  (OPTIONAL: default weight(1)=1.0)
   !
   !                  BEWARE: atomic coordinates are read from the first 
file;
   !                  if their number is different for different files,
   !                  the first file must have the largest number of atoms
For your case, you have 3 files, with the weights 1.0 dor infterface, and 
-1.0 for surface I and II.

Hope it helps,
Xiangmei

On Thu, 9 Nov 2006, Chaohao Hu wrote:

> Dear pwscf users,
>
> I have known that charge density difference (CDD) can be used to
> explain charge transfer and bonding characteristic in many
> references. But how to calculate it in pwscf code. I know
> pwscf can calculate charge density (CD) directly. For the interface
> including surface I and II, can we solve this problem as the
> following way:
> ==================================
>  CDD(interface) = CD(interface) - CD(surface I) - CD(surface II)
> ==================================
> Certainly, the interface and suface I and II all maintain the same cell
> shape. Is it right?
>
> Can someone give more details or hints on it? I would appreciate your
> great help.
>
> Thanks in advance.
>
> Best regards,
> Chaohao
>
> ============================================================
> Dr.Ch.H.Hu
> Institute of Metal Research,Chinese Academy of Sciences--IMR
> Wenhua Road, 72
> 110016, Shenyang, Liaoning (China)
> Phone: +086-024-23971641
> Email: chhu at imr.ac.cn
>
>
>
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