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you have to use the ld1.x code.<br>
<br>
On 09/08/2011 03:49 AM, GAO Zhe wrote:
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<div style="line-height: 1.7; color: rgb(0, 0, 0); font-size:
14px; font-family: arial;">QE is pseudo-potential method DFT
software instead of all-electron method, unless you make
all-electron pseudo-potential by using ld1.x ( I do not
guarantee it could be successful ).<br>
If you really wanna use all-electron method, you'd better to use
the DFT software implemented FLAPW, such like Wien2k.<br>
<br>
<div>--<br>
GAO Zhe<br>
CMC Lab, MSE, SNU, Seoul, S.Korea<br>
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At 2011-09-08
00:45:45,"Tram Bui" <a class="moz-txt-link-rfc2396E" href="mailto:trambui@u.boisestate.edu"><trambui@u.boisestate.edu></a> wrote:<br>
<blockquote id="isReplyContent" style="padding-left: 1ex;
margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204,
204, 204);">Dear Everyone,<br>
<b> I'm trying to run a quick all electron calculation for
Cs. where I have the input file(<a moz-do-not-send="true"
href="http://cs.in">cs.in</a>) as below: </b><br>
&input<br>
title='Cs',<br>
zed=55.0,<br>
iswitch=1,<br>
dft='PBE',<br>
config='[Xe] 6s1 5d0 6p0 '<br>
/<br>
<b>then I run bin/pw.x < <a moz-do-not-send="true"
href="http://cs.in">cs.in</a> > cs.out. I got an error
message saying </b><br>
"from read_namelists : error # 1<br>
reading namelist control"<br>
<b>what might have been wrong in my code? is pw.x is the right
command for all electron calculation? <br>
<br>
</b><br clear="all">
Thank you very much, <br>
Tram Bui<br>
<br>
M.S. Materials Science & Engineering<br>
<a moz-do-not-send="true"
href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br>
<br>
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