On Thu, 22 May 2008, alan chen wrote: AC> Dear PWSCF users, AC> I want to know how the charge density is normalized in PWSCF.
the sum over all gridpoints should give the number of electrons. the code actually uses this property to check whether real and g-space are consistent. AC> For example, I have calculated bulk STO. The integral of charge AC> density over the unit cell is 0.162. I normalize it to the total number of AC> electron which is 40. how do you do the integral? axel. AC> Then I calculate bulk LAO in the unit cell of the same size, same AC> k-point sample and same energy cutoff. The integral of charge density over AC> the unit cell is 0.19. The total number of electrons is 32 for LAO. AC> So how does PWSCF normalize charge density for different cases? AC> Thank you. AC> AC> Hanghui AC> Department of Physics, AC> Yale University AC> -- ======================================================================= 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.
