[Wien] unit, volume and charge?

[Jack London]

Dear all

I calculate 5 layers Pd slab. 

Which is the unit of electron density in case.scf
file, e/a.u^3 or e/Ang^3? 

       DENSITY AT NUCLEUS
        JATOM    VALENCE       SEMI-CORE           
CORE           TOTAL

:RTO001:   1      567.858950        0.000000  
158594.569373   159162.428323
:RTO002:   2      569.117816        0.000000  
158594.447515   159163.565330
:RTO003:   3      569.821864        0.000000  
158594.347204   159164.169068
:RTO004:   4      569.315533        0.000000  
158594.371111   159163.686643
:RTO005:   5      569.920716        0.000000  
158594.349505   159164.270220

You know, if you want to get the electrons, we must
know the volume. I don't which volume in the code is
used to generate the following electrons, the volume
of the slab structure or the volume of the Muffin-tin
sphere? 

       CHARGES OF NEW CHARGE DENSITY
:NTO  : TOTAL   INTERSTITIAL CHARGE= 21.6434794
:NTO001: TOTAL   CHARGE IN SPHERE  1 = 43.6183708
:NTO002: TOTAL   CHARGE IN SPHERE  2 = 43.5839945
:NTO003: TOTAL   CHARGE IN SPHERE  3 = 43.5890417
:NTO004: TOTAL   CHARGE IN SPHERE  4 = 43.5914530
:NTO005: TOTAL   CHARGE IN SPHERE  5 = 43.5907894

Another question, I found the "density at nucleus" of
the first layer is samller than others, but the
"charges" of the first one is the biggest? If they use
same volume to get charge from "electron density", I
think the samller "electron desity" will get smaller
"charge". 

Thanks

Best Regards

Zhang


		
__________________________________
Do you Yahoo!?
New and Improved Yahoo! Mail - Send 10MB messages!
http://promotions.yahoo.com/new_mail