bare_qpg

[senersen]

Dear all,

Can someone explain me what bare_qpg variable is and what is its unit?

Thanks in advance,

sener

[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:

Code: Select all

bare_qpg(iq,ig)=sqrt(1./V_cut(iq,ig))

such that Coulomb potential is 1/bare_qpg**2


Best,

Daniele

[senersen]

Dear Daniele,

Thank you for your reply.

Do you know what unit is it, 1/A, 1/bohr, 1/cm?

Thanks

[Daniele Varsano]

Dear Sener,

it should be 1/bohr. Anyway check it if alat uint are used instead.

Best,

Daniele