[Wien] what is the meaning of SRF for efg components?

[Stefaan Cottenier]

> what is the correct interpretation for the SRF component ( given in 
> 10**21 V /m**2 ) that one gets from lapw0?
>
> Is it exact to say that it is the contribution from charges external, for
> a given atom, to its own mt sphere? ( interstitial + other atoms 
> spheres? + other ions )

Look for instance in Blaha et al., PRB 37 (1988) 2792, equation 3. In 
the LAPW method, the EFG is expressed as a sum of three terms: an 
integral over the muffin thin sphere, an integral over the *surface* of 
the muffin tin sphere, and a lattice sum. The latter two represent the 
influences of charges outside the sphere. Your SRF component is this 
surface integral.

Stefaan


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