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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130507/17f9a2fc/attachment.html
