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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Fei,<br>
<br>
I'm not very familiar with notation used in the PP header. May be somebody can comment else.<br>
<br>
<br>
Mostafa <br>
MIT<br>
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<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">>Dear
</span><span style="font-size:12pt; font-family:Cambria,serif" lang="EN-US">Mostafa</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">>Thank you for your useful suggestions. All the examples and tests work well for me now after I >have checked the corresponding pseudo files.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">>Beside, two questions about the pseudo files I do not understand, take Ni.pz-nd-rrkjus.UPF as >example, which is attached below.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">>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 style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">
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 style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">? The pseudo was generated with a Scalar-Relativistic >Calculation, is it spin-polarized?
</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">>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. </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">>Regards</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">>Fei
</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; font-family:"Cambria","serif"" lang="EN-US">>USC</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>
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At 2015-08-26 12:07:25, "Mostafa Youssef" <myoussef@mit.edu> wrote:<br>
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<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>
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