[Pw_forum] Questions on pseudo potentials

[Yantao Wu]

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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