[Pw_forum] Acceptable error in cohesive energy

sreekar guddeti colonel.sreekar at gmail.com
Sun Sep 20 08:00:37 CEST 2009


>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
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