[Pw_forum] Cohesive energy Potassium

[Giovanni Cantele]

just make a run with nat=1 and a supercell that is big enough to prevent interaction between the periodic replicas. You can use
K_POINTS { gamma}
in this case. Moreover, ecutwfc/ecutrho must be the SAME as all the other runs if you need to use the total energy of the isolated
atom to calculate the formation energy of something else.
Finally, be aware of the fact that for some atoms the ground state is magnetic, so that in those cases you need also to set the spin and starting_magnetization
variables.

I’m quite sure that after a careful search you find lot of examples in the QE tutorials, examples and documentation, that are always the best places where
to find all the needed information to start with.


Giovanni


> On 22 Oct 2015, at 18:07, SAHIDA KURESHI <skureshi at sfu.ca> wrote:
> 
> Dear Giovanni,
> 
> Thanks for detailed explanation. I am following your instruction. I am not sure how to calculated isolated atom energy.
> 
> Thanks again,
> Sahida
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele