On Wed, 14 Nov 2007, Rudra Banerjee wrote: RB> dear PWSCF users,
dear rudra, RB> I am new to pwscf and stuck in a question......is there any way RB> toput anion or cation as a unit?the total cluster is charge less but RB> have two different types of ion.......can anyone tell me what to do let me guess: you did classical MD before? in a first principles calculation, there is usually no need to distinguish between atoms and ions. you put in the core charges (as point charges or pseudopotentials) and then add the proper number of electrons, and the QM calculation (in DFT approximation when using PWSCF) will take care of how the electrons are distributed. so you only have to take care of the total charge, because it determines in combination with the sum of the core charges how many electrons need to be added. HTH, axel. RB> in this situation? Regards -- Rudra Have a Nice Time http://www.bose.res.in/~rudra Please, if possible, don't send me MS Word or PowerPoint attachments Why?See: http://www.gnu.org/philosophy/no-word-attachments.html Forgot the famous last words? Access your message archive online at http://in.messenger.yahoo.com/webmessengerpromo.php -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
