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<div class="moz-cite-prefix">a question for you...<br>
which xc functional are you trying to use in the first calculation
? which one are you using in the second one ?<br>
stefano<br>
<br>
On 05/07/2013 08:25 PM, Yantao Wu wrote:<br>
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<blockquote
cite="mid:CA+kOOns==OVudPdE9ayoszPyYq07+UYV=BD8rRYXuBH6LDxZRA@mail.gmail.com"
type="cite">
<pre wrap="">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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