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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ___________________________ School of Physics, A28 The University of sydney NSW, Sydney 2006 Tel: 02 9036 6039 Fax: 02 9351 7726 _____________________________________
