<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">>Dear </span><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">Mostafa<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> </span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Thank you
for your useful suggestions. All the examples and tests work well for me now
after I have checked the corresponding pseudo files.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> </span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Beside, two
questions about the pseudo files I do not understand, take Ni.pz-nd-rrkjus.UPF
as example, which is attached below.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> </span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">I thick the
columns followed by the “nl </span><span style="font-size: 12pt; font-family: Cambria, serif; color: rgb(255, 0, 0);">pn</span><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> l occ Rcut Rcut US
E pseu” are used for generation
the pseudo, what is the meaning of </span><span style="font-size: 12pt; font-family: Cambria, serif; color: rgb(255, 0, 0);">pn</span><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">? The pseudo was generated with a
Scalar-Relativistic Calculation, is it spin-polarized? <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> </span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">And what
about the meaning of the four fields “SLA
PZ NOGX NOGC” indicated in exchange-correlation line (colored in red). I have checked the
instructions of UPF, but not find the answers. <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> </span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Fei <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">USC<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">*****************************************************************************</span></p>
<p class="MsoNormal"><span lang="EN-US"><PP_INFO></span></p>
<p class="MsoNormal"><span lang="EN-US">Generated using Andrea Dal Corso code
(rrkj3)</span></p>
<p class="MsoNormal"><span lang="EN-US">Author: Andrea Dal Corso Generation date: unknown</span></p>
<p class="MsoNormal"><span lang="EN-US">Info:
Ni LDA 3d9 4s1 RRKJ3 US</span></p>
<p class="MsoNormal"><span lang="EN-US">
1 The Pseudo was generated
with a Scalar-Relativistic Calculation</span></p>
<p class="MsoNormal"><span lang="EN-US">
1.70000000000E+00 Local
Potential cutoff radius</span></p>
<p class="MsoNormal"><span style="color: rgb(255, 0, 0);">nl pn l occ Rcut Rcut US E pseu</span></p>
<p class="MsoNormal"><span lang="EN-US">4S
1 0 1.00
2.00000000000 2.50000000000 0.00000000000</span></p>
<p class="MsoNormal"><span lang="EN-US">4S
1 0 0.00
2.00000000000 2.50000000000 0.00000000000</span></p>
<p class="MsoNormal"><span lang="EN-US">4P
2 1 0.00
2.40000000000 2.60000000000 0.00000000000</span></p>
<p class="MsoNormal"><span lang="EN-US">4P
2 1 0.00
2.40000000000 2.60000000000 0.00000000000</span></p>
<p class="MsoNormal"><span lang="EN-US">3D
3 2 9.00
1.60000000000 2.50000000000 0.00000000000</span></p>
<p class="MsoNormal"><span lang="EN-US">3D
3 2 0.00
1.60000000000
2.50000000000 0.00000000000</span></p>
<p class="MsoNormal"><span lang="EN-US"></PP_INFO></span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US"><PP_HEADER></span></p>
<p class="MsoNormal"><span lang="EN-US">
0 Version Number</span></p>
<p class="MsoNormal"><span lang="EN-US">
Ni Element</span></p>
<p class="MsoNormal"><span lang="EN-US">
US Ultrasoft
pseudopotential</span></p>
<p class="MsoNormal"><span lang="EN-US">
T Nonlinear Core
Correction</span></p>
<p class="MsoNormal"><span style="color: rgb(255, 0, 0);"> SLA
PZ NOGX NOGC</span><span lang="EN-US"> PZ
Exchange-Correlation functional</span></p>
<p class="MsoNormal"><span lang="EN-US">
10.00000000000 Z valence</span></p>
<p class="MsoNormal"><span lang="EN-US">
-73.05868500700 Total energy</span></p>
<p class="MsoNormal"><span lang="EN-US">
0.0000000 0.0000000 Suggested
cutoff for wfc and rho</span></p>
<p class="MsoNormal"><span lang="EN-US">
2 Max angular
momentum component</span></p>
<p class="MsoNormal"><span lang="EN-US"> 1203 Number of points in mesh</span></p>
<p class="MsoNormal"><span lang="EN-US">
2 6 Number of Wavefunctions, Number of
Projectors</span></p>
<p class="MsoNormal"><span lang="EN-US"> Wavefunctions nl
l occ</span></p>
<p class="MsoNormal"><span lang="EN-US"> 4S 0 1.00</span></p>
<p class="MsoNormal"><span lang="EN-US"> 3D 2 9.00</span></p><br><br><br><br><div style="position:relative;zoom:1"></div><div id="divNeteaseMailCard"></div><br>At 2015-08-26 12:07:25, "Mostafa Youssef" <myoussef@mit.edu> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<style id="owaParaStyle" type="text/css">P {margin-top:0;margin-bottom:0;}</style>
<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Fei<br>
<br>
As the message indicates there is a problem in reading the norm conserving pseudopotential file. I think this may also be the reason why example01 did not work because it uses NC PP for Si.
<br>
<br>
Try the attached version of the H and O PP used in the H2O test. The attached worked for me. Or may be download a Si NCPP from Q.E website and try again example 1 (of course after modifying the name of the PP in the input file). Or even try example with Ultrasoft
PP to see if it works at all with your compiled version of Q.E.<br>
<br>
<br>
Also diff the attached with the ones you have to see what is the cause of the problem.<br>
<br>
<br>
Mostafa <br>
MIT<br>
</div>
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