[Wien] unit, volume and charge?

[Jorissen Kevin]

Usually we work in atomic units.
 
You can find the volume of the unit cell by doing
grep :VOL case.scf
You can find the volume of muffin tin spheres by doing
4/3 pi radius^3
The interstitial is the remaining part.
 
Density at nucleus means : rho(r) evaluated at r=r0  (found in case.struct, typically 0.0001 or 0.00005 a.u.).
Charge in sphere means : rho(r) integrated from r=0 to r=muffin tin radius.
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Jack London
Verzonden: wo 29-9-2004 10:53
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] unit, volume and charge?



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


               
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