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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Hello all,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">I wanted to give a very late thank you for the responses to my question
(from last year!). I never received them in my own email for some reason but only came across the responses yesterday in a google search. </span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Thank you all for your detailed suggestions. They are very much
appreciated even if i clumsily missed them when originally given.</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Jessica Johnson</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Jessica Johnson<br>
<b>Sent:</b> Monday, March 29, 2021 12:53 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> ph.x Raman calculations</font>
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<span style="color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px">Hello QE world,</span><br>
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<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)"><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)">I have a very general question about Raman calculations (I will include that I am using QE version 6.4.1
per the posting guidelines in case that helps my answer my question). </span></div>
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<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)"><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)">Background: I am calculating Raman shifts in strained 2D MoS2 polymorphs. </span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)"><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)">It was mentioned to me to by a non-QE user (but a computational chemist) that adding a correction for anharmonicity
is sometimes done for Raman calculations, at least in other software packages. Having read "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials", I understood that anharmonicity is taken into account with the
inclusion of second and third order energy derivatives. Am I understanding this correctly? If I am, I would conclude that the suggestion made to me (referenced above) would be moot.</span></div>
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<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)"><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)">If I am misunderstanding, are there post-processing procedures I should include?</span></div>
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<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)"><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)">(This is my first time posting. I believe I have adhered sufficiently to the posting guidelines, but apologies
in advance if I missed something.)</span></div>
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<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)"><br>
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<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)">thank you,</span></div>
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<span style="color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px">Jessica Johnson</span></div>
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<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)">Graduate Research Assistant</span></div>
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<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)">Materials Science and Engineering Department</span></div>
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<span style="margin:0px; color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; font-size:14px; text-align:left; background-color:rgb(255,255,255)">Rutgers University, New Brunswick</span></div>
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