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
