<div dir="ltr"><div><div><div><div><div></div>Dear Dr. Paulatto,<br><br></div>Thanks for your reply.<br><br></div>This had worked for the older versions of QE (4.3 series). In the case of v 5.0.2, it doesn't write the drho files at all, even after specifying them in the ph and d3 input files.<br>
<br>> fildrho='Si.drho',<br>
> fild0rho='Si.drho',<br>
<br>
> Dear Aaditya,<br>
> you cannot use the same name for both files; they will be written one<br>
> over the other.<br><br></div>If it's the case with the newer versions, what would be the solution?<br><br></div>Cheers,<br><br>Aaditya<br><div><div><div>
<br><br><div class="gmail_extra"><br><div class="gmail_quote"><br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> 5. Problem in d3.x calculation, espresso-5.0.2 (Aaditya Manjanath)<br>
6. Re: Problem in d3.x calculation, espresso-5.0.2 (Lorenzo Paulatto)<br>
<br>
Message: 5<br>
Date: Wed, 20 Mar 2013 14:40:33 +0530<br>
From: Aaditya Manjanath <<a href="mailto:aadipotter@gmail.com">aadipotter@gmail.com</a>><br>
Subject: [Pw_forum] Problem in d3.x calculation, espresso-5.0.2<br>
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Dear all,<br>
<br>
I am using quantum espresso v 5.0.2. When I want to calculate the<br>
anharmonic IFCs for a q-point (not equal to gamma point), I get the<br>
following error:<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine d3_setup (2):<br>
Wrong drho for q<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
The problem occurs because the drho files are not written. My question is,<br>
why aren't the drho files written even though I have specified the<br>
'fildrho' tag in the <a href="http://ph.in" target="_blank">ph.in</a> file?<br>
<br>
Here's my <a href="http://ph.in" target="_blank">ph.in</a> and <a href="http://d3.in" target="_blank">d3.in</a> files. The system is 2-atom Si.<br>
<br>
<a href="http://Si.ph.in" target="_blank">Si.ph.in</a>:<br>
<br>
phonon of Silicon<br>
&inputph<br>
tr2_ph=1.0d-12,<br>
amass(1)=28.0855,<br>
prefix='Si',<br>
outdir='./',<br>
fildyn='Si.dyn',<br>
fildrho='Si.drho'<br>
/<br>
0.100000000000000E+00,-0.100000000000000E+00,0.100000000000000E+00<br>
<br>
<a href="http://Si.d3.in" target="_blank">Si.d3.in</a>:<br>
<br>
Anharmonic calc of Silicon<br>
&inputph<br>
prefix='Si',<br>
amass(1)=28.0855,<br>
fildrho='Si.drho',<br>
fild0rho='Si.drho',<br>
fildyn='Si.anh',<br>
/<br>
0.100000000000000E+00,-0.100000000000000E+00,0.100000000000000E+00<br>
<br>
Any help in this regards, would be deeply appreciated.<br>
<br>
Best regards,<br>
<br>
Aaditya<br>
<br>
--<br>
"Stay hungry. Stay Foolish" - Steve Jobs<br>
<br>
Om Sri Sairam<br>
Best Regards,<br>
Aaditya Manjanath<br>
PhD Engineering Programme<br>
Interdisciplinary Program - Nanoscience and Engineering<br>
Indian Institute of Science<br>
Bangalore - 560012<br>
<br>
Tel - 00 91 80 2293 2784<br>
Mob - 00 91 94484 72551<br>
<br>
Webpage - <a href="http://mrc.iisc.ernet.in/~abhishek/Aaditya.html" target="_blank">http://mrc.iisc.ernet.in/~abhishek/Aaditya.html</a><br>
Email ID - <a href="mailto:aadipotter@gmail.com">aadipotter@gmail.com</a>, <a href="mailto:aaditya.m@cense.iisc.ernet.in">aaditya.m@cense.iisc.ernet.in</a><br>
Skype - aadipotter<br>
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Message: 6<br>
Date: Wed, 20 Mar 2013 11:35:50 +0100<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] Problem in d3.x calculation, espresso-5.0.2<br>
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<br>
On 20 March 2013 10:10, Aaditya Manjanath <<a href="mailto:aadipotter@gmail.com">aadipotter@gmail.com</a>> wrote:<br>
> fildrho='Si.drho',<br>
> fild0rho='Si.drho',<br>
<br>
Dear Aaditya,<br>
you cannot use the same name for both files; they will be written one<br>
over the other.<br>
<br>
bests<br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
phone: +33 (0)1 44275 084 / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div>"Stay hungry. Stay Foolish" - Steve Jobs</div><div><br></div><div>Om Sri Sairam</div>Best Regards,<br>Aaditya Manjanath<div>PhD Engineering Programme</div>
<div>Interdisciplinary Program - Nanoscience and Engineering</div><div>Indian Institute of Science</div><div>Bangalore - 560012<br><br>Tel - 00 91 80 2293 2784<br>Mob - 00 91 94484 72551<br><br>Webpage - <a href="http://mrc.iisc.ernet.in/%7Eabhishek/Aaditya.html" target="_blank">http://mrc.iisc.ernet.in/~abhishek/Aaditya.html</a></div>
<div>Email ID - <a href="mailto:aadipotter@gmail.com" target="_blank">aadipotter@gmail.com</a>, <a href="mailto:aaditya.m@cense.iisc.ernet.in" target="_blank">aaditya.m@cense.iisc.ernet.in</a><br>Skype - aadipotter<br></div>
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