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bare_qpg
Posted: Fri Mar 03, 2017 5:12 pm
by senersen
Dear all,
Can someone explain me what bare_qpg variable is and what is its unit?
Thanks in advance,
sener
Re: bare_qpg
Posted: Fri Mar 03, 2017 5:30 pm
by Daniele Varsano
Dear Sener,
bare_qpg is defined as:
Code: Select all
bare_qpg(iq,ig)=iku_v_norm(q_pt(iq,:)+g_vec(ig,:))
the norm of the q+G vector.
It is modified when a coulmb cutoff potential is used as:
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bare_qpg(iq,ig)=sqrt(1./V_cut(iq,ig))
such that Coulomb potential is 1/bare_qpg**2
Best,
Daniele
Re: bare_qpg
Posted: Tue Mar 07, 2017 12:32 pm
by senersen
Dear Daniele,
Thank you for your reply.
Do you know what unit is it, 1/A, 1/bohr, 1/cm?
Thanks
Re: bare_qpg
Posted: Tue Mar 07, 2017 12:37 pm
by Daniele Varsano
Dear Sener,
it should be 1/bohr. Anyway check it if alat uint are used instead.
Best,
Daniele