[Pw_forum] average.x

[Axel Kohlmeyer]

On Thu, 4 Jan 2007, ÇÍÓÇä ÚÑíÞÇÊ 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.  
??> 
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-- 
=======================================================================
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
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If you make something idiot-proof, the universe creates a better idiot.