[Pw_forum] Questions on pseudo potentials

[veronica sanchez]

Maybe this could help you:

http://itp.tugraz.at/LV/ewald/TFKP/Literatur_Pseudopotentiale/Paulatto_08_PP_summ.pdf




On Tue, May 7, 2013 at 3:25 PM, Yantao Wu <ywu at g.hmc.edu> wrote:

> Dear QE helpers and users,
>
> I'm running a vc-relax calculation on a six-element alloy. First I used
> the following list as pseudo potentials:
>
> Al  27.D0  Al.pz-vbc.UPF
> Ti  48.D0  Ti.pz-sp-van_ak.UPF
> Cr  52.D0  Cr.pbe-mt_fhi.UPF
> Fe  56.D0  Fe.pz-nd-rrkjus.UPF
> Co  59.D0  Co.pbe-mt_fhi.UPF
> Ni  59.D0  Ni.rel-pbe-nd-rrkjus.UPF
>
> But it crushed and said " Error in routine set_dft_value(1): two
> conflicting matching values". Then I used a new list of pseudo potentials
> as the following:
>
> Al  27.D0  Al.pz-vbc.UPF
> Ti  48.D0  Ti.pz-sp-van_ak.UPF
> Cr  52.D0  Cr.pz-hgh.UPF
> Fe  56.D0  Fe.pz-nd-rrkjus.UPF
> Co  59.D0  Co.pz-nd-rrkjus.UPF
> Ni  59.D0  Ni.pz-sp-hgh.UPF
>
> Then it runs. Is it because that in the second time, the pseudo potentials
> I used are of the same kind? If so why is it necessary in a DFT
> calculation?
>
> Thank you very much.
>
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