On Thu, 4 Jan 2007, ????? ?????? wrote: ??> Hi
hi ??, ??> I want to calculate the work function for slab ,Iread ??> every thing abuot it in the fourm and made pp.x and ??> average .x but I have some questions please answer me ??> :1- what is the difference between column 1 and 2 in ??> the output of average.x please have a look at the corresponding sourcecode in the file average.f90. it is pretty well documented. ??> 2- In which units the potentials in the output of ??> average.x is it Ryd if you read the sourcecode, you'll see that this program does not care about units. so output units will be the same as what you put into it. ??> 3-What is the difference between planner average and ??> macroscopic average ,how we can calculate planner ??> average . see under 1). ??> 4-Regfering to J.phy.condens.matter ??> 11(1999),2689-2696 ,how can I choose the mean ??> electrostatic potential as areference for Efermi and you get a good approximation of the mean electrostatic potential by taking the average of the potential over all grid points (which should be equivalent to the average over all planar averages). axel ??> macroscopic potential . please answer me ,thanks. ??> ??> __________________________________________________ ??> Do You Yahoo!? ??> Tired of spam? Yahoo! Mail has the best spam protection around ??> http://mail.yahoo.com ??> _______________________________________________ ??> Pw_forum mailing list ??> Pw_forum at pwscf.org ??> http://www.democritos.it/mailman/listinfo/pw_forum ??> -- ======================================================================= 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.
