Thank you, this was what I was looking for.
Greetings
Enviado desde mi iPhone
> El 31/10/2015, a las 1:42 p.m., Peter Blaha
> escribió:
>
> It first lists all the (nonspherical) contributions of all atomic spheres,
> than of the interstital and further down you can find the total structur
To: wien@zeus.theochem.tuwien.ac.at
From: pbl...@theochem.tuwien.ac.at
Date: Sat, 31 Oct 2015 17:45:14 +0100
Subject: Re: [Wien] Structure Factors
lapw3 calculates static X-ray structure factors, so they can be
directly compared to the experimental ones.
PS: Often, it gives better
It first lists all the (nonspherical) contributions of all atomic
spheres, than of the interstital and further down you can find the total
structure factors.
Am 31.10.2015 um 18:09 schrieb Bruno Landeros:
Dear Blaha:
Thank you for the tip about the valence structure factors.
Still I am confu
Oct 2015 17:45:14 +0100
Subject: Re: [Wien] Structure Factors
lapw3 calculates static X-ray structure factors, so they can be
directly compared to the experimental ones.
PS: Often, it gives better agreement, when you just take the valence
structrure factors and
lapw3 calculates static X-ray structure factors, so they can be directly
compared to the experimental ones.
PS: Often, it gives better agreement, when you just take the valence
structrure factors and add the core strucutre factors from atomic
HF-theory (after all, this is how experimental st
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