[Pw_forum] Acceptable error in cohesive energy

[sreekar guddeti]

>DFT-Cohesive energy is decided by the functional and the >pseudo-potential.
>If the pseudo-potential and the functional predict correctly the >ground
>state of isolated atom and the bulk, we usually get less than >10% error.

@udai
thanks for posting the question
@duy
thanks for giving an insight into the issue. my question is what are the
other parameters/tests other from cohesive energy calculations that can be
used to estimate the validity of a pseudopotential as i want to generate one
for Gadolinium

sincerely,
sreekar guddeti
BTech + MTech
Dept. Physics
IIT Bombay
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090920/58a97aa7/attachment.html>