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Hi Adetunji,<br>
<br>
I'm so sorry that I'm not good at generating pesudopotential
file.<br>
I only used fhi2upf once and casually guess some values for
"Wavefunction # ...:" <br>
<br>
good luck.<br>
<br>
Liu<br>
<br>
于 2011/7/10 22:08, bamidele ibrahim 写道:
<blockquote
cite="mid:1310306912.94059.YahooMailClassic@web39413.mail.mud.yahoo.com"
type="cite">
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<td style="font: inherit;" valign="top">Dear Liu,<br>
I have downloaded the .fhi file from abinit
pseudopotential site, and i used the command given by you
as follows;<br>
<br>
./fhi2upf.x /home/adetunji/Desktop/30-Zn.LDA.fhi <br>
<br>
after the command, here is the result of the process.<br>
read_fhi: assuming abinit format<br>
Pseudopotential without NLCC successfully read<br>
Wavefunction # 1: label, occupancy > <br>
<br>
please, what is the next step.<br>
<br>
<br>
Adetunji Bamidele Ibrahim<br>
Department of physics,University of Agriculture,<br>
Abeokuta, Ogun State,Nigeria.<br>
<br>
--- On <b>Sat, 7/9/11, gbliu <i><a class="moz-txt-link-rfc2396E" href="mailto:goodluck_1982@163.com"><goodluck_1982@163.com></a></i></b>
wrote:<br>
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255); margin-left: 5px; padding-left: 5px;"><br>
From: gbliu <a class="moz-txt-link-rfc2396E" href="mailto:goodluck_1982@163.com"><goodluck_1982@163.com></a><br>
Subject: Re: [Pw_forum] I need norm conserving
pseudopotetial for Zinc that can work with pwscf<br>
To: "PWSCF Forum" <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a><br>
Date: Saturday, July 9, 2011, 6:32 AM<br>
<br>
<div id="yiv777899919"> <br>
You can use pp file of ABINIT, then use
upftools/fhi2upf.x to covert the .fhi file to .upf
file.<br>
<br>
Best wishes,<br>
Liu Gui-Bin<br>
Dept. Physics, HKU<br>
<br>
于 2011/7/9 6:08, bamidele ibrahim 写道:
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<td style="font: inherit;" valign="top"><br>
Dear all,<br>
I needed to run epsilo.x to get optical
properties, but the pseudopotentials
available on the QE page for Zinc has no
norm conserving pseudopotential. So, i will
appreciate it if an assistance can come from
anybody from the forum. Also, if there is a
way to make epsilo.x recognised the USPP.
Kindly put me through.<br>
<br>
Thanks<br>
<br>
Adetunji Bamidele Ibrahim<br>
Department of physics,University of
Agriculture,<br>
Abeokuta, Ogun State,Nigeria.</td>
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