You can try with these three lines lines:
do n=1,grid%mesh
write(99,'(5e18.8)') grid%r(n),((vnl(n,l,1)+vpsloc(n)),l=0,lmax)
end do
right after variables declaration in atomic/src/descreening.f90
HTH.
D.
On 2/7/21 10:48 PM, Mahmoud Payami Shabestari wrote:
Dear All,
To make more specific my question in my previous post to the list, the question
is posed in a clearer way:
According to the paper *K. Laasonen et al, PRB47 (16), 10142(1993) *, the USPP
is fully determined by the quantities: V_{loc}^{ion}(r), D_{nm}^{(0)},
Q_{nm}(r), and beta_n(r).
I would like to study HARDNESS vs SOFTNESS of the generated pseudopots with LD1
code. The files potentially accessible are available by specifying *file_chi,
file_beta, file_qvan, file_screen*.
Unfortunately, I do not know how to use the written files to extract the needed
information.
Any comments is highly appreciated.
Best regards,
Mahmoud Payami
AEOI, Tehran, Iran
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