[Pw_forum] Re: (瑞星提示-此邮件可能是垃圾邮件)Re: [Pw_forum] How to calculate charge density difference

[Chaohao Hu]

Thank you for your useful hints!

>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.
>

Best regards,
Chaohao

============================================================
Dr. Chaohao Hu
Institute of Metal Research, Chinese Academy of Sciences--IMR
Wenhua Road, 72
110016, Shenyang, Liaoning (China)
Phone: +86-024-23971641
Email: chhu at imr.ac.cn