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Dear Vivek;</div>
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Are you sure you are using the same QE version for your nscf calculations? Sometimes .xml files are not compatible among different versions. </div>
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<font face="Times New Roman, Times, serif" size="3">Best regards; </font></p>
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<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Graduate student</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Center for simulational physics</span></p>
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<span style="font-family:"Times New Roman",Times,serif">University of Georgia</span></p>
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<span style="color:rgb(0,0,0); font-family:"Times New Roman",Times,serif">E</span><span style="font-family:"Times New Roman",Times,serif">mail:</span><span style="font-family:"Times New Roman",Times,serif; color:rgb(149,79,114)"><a href="mailto:mona.a@uga.edu" style="font-family:"Times New Roman",serif; color:rgb(149,79,114)">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span><span style="font-family: "Times New Roman", Times, serif; background: var(--white);">
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paulatz@gmail.com><br>
<b>Sent:</b> Thursday, July 16, 2020 3:22 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] error in routine pw_readschemafile (1): xml data file not found</font>
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<div class="PlainText">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]<br>
<br>
<br>
Hello Vivek,<br>
there could be a number of possible causes, but it is impossible to tell<br>
because you provide no detail whatsoever. Please always provide full<br>
input and output of all the steps that led to the error, and the<br>
specific commands used to run the code.<br>
<br>
kind regards<br>
<br>
On 7/16/20 7:46 AM, Vivek Christhunathan wrote:<br>
> Hello Everyone,<br>
><br>
> Greetings!!!<br>
><br>
> I am trying to do DOS calculation for 2x2x1 supercell of anatase TiO2<br>
> which consist of 48 atoms. I have done successful run out calculations<br>
> for vc-relax and scf calculations. But when I tried to do nscf<br>
> calculation I have been facing with the following error.<br>
><br>
> *************************************************************<br>
> error in routine pw_readschemafile (1): xml data file not found<br>
> *************************************************************<br>
><br>
> Usually, this kind of error only occurs If we miss out 'from_scratch'<br>
> option in the 'restart_mode'. But I have been using 'from_scratch'<br>
> option from the beginning of my calculation. I was so confused about<br>
> this problem.<br>
><br>
> Your response is highly appreciated.<br>
><br>
> Thanks in advance.<br>
><br>
> Kind Regards,<br>
><br>
> Vivek C<br>
><br>
><br>
> __________________________________<br>
><br>
> Vivek Christhunathan<br>
><br>
> PhD researcher<br>
><br>
> Mechanical Engineering<br>
><br>
> College of Engineering and Informatics<br>
><br>
> Room 2053<br>
><br>
> Alice Perry Engineering Building<br>
><br>
> National University of Ireland Galway<br>
><br>
> Ireland<br>
><br>
> E-mail: v.christhunathan1@nuigalway.ie<br>
> <<a href="mailto:v.christhunathan1@nuigalway.ie">mailto:v.christhunathan1@nuigalway.ie</a>><br>
> Phone: +353 899811181, +91 9600752742<br>
><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list users@lists.quantum-espresso.org<br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
<br>
--<br>
Lorenzo Paulatto - Paris<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br>
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