Dear Dr. Paulatto, Thanks for your reply.
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. > fildrho='Si.drho', > fild0rho='Si.drho', > Dear Aaditya, > you cannot use the same name for both files; they will be written one > over the other. If it's the case with the newer versions, what would be the solution? Cheers, Aaditya 5. Problem in d3.x calculation, espresso-5.0.2 (Aaditya Manjanath) > 6. Re: Problem in d3.x calculation, espresso-5.0.2 (Lorenzo Paulatto) > > Message: 5 > Date: Wed, 20 Mar 2013 14:40:33 +0530 > From: Aaditya Manjanath <aadipotter at gmail.com> > Subject: [Pw_forum] Problem in d3.x calculation, espresso-5.0.2 > To: pw_forum at pwscf.org > Message-ID: > <CALcVMZK8AZp=ndcj1EB7VmG= > M9eaGzVNWVdA6eqSpbNO9yJDGw at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear all, > > I am using quantum espresso v 5.0.2. When I want to calculate the > anharmonic IFCs for a q-point (not equal to gamma point), I get the > following error: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine d3_setup (2): > Wrong drho for q > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > The problem occurs because the drho files are not written. My question is, > why aren't the drho files written even though I have specified the > 'fildrho' tag in the ph.in file? > > Here's my ph.in and d3.in files. The system is 2-atom Si. > > Si.ph.in: > > phonon of Silicon > &inputph > tr2_ph=1.0d-12, > amass(1)=28.0855, > prefix='Si', > outdir='./', > fildyn='Si.dyn', > fildrho='Si.drho' > / > 0.100000000000000E+00,-0.100000000000000E+00,0.100000000000000E+00 > > Si.d3.in: > > Anharmonic calc of Silicon > &inputph > prefix='Si', > amass(1)=28.0855, > fildrho='Si.drho', > fild0rho='Si.drho', > fildyn='Si.anh', > / > 0.100000000000000E+00,-0.100000000000000E+00,0.100000000000000E+00 > > Any help in this regards, would be deeply appreciated. > > Best regards, > > Aaditya > > -- > "Stay hungry. Stay Foolish" - Steve Jobs > > Om Sri Sairam > Best Regards, > Aaditya Manjanath > PhD Engineering Programme > Interdisciplinary Program - Nanoscience and Engineering > Indian Institute of Science > Bangalore - 560012 > > Tel - 00 91 80 2293 2784 > Mob - 00 91 94484 72551 > > Webpage - http://mrc.iisc.ernet.in/~abhishek/Aaditya.html > Email ID - aadipotter at gmail.com, aaditya.m at cense.iisc.ernet.in > Skype - aadipotter > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130320/9cfe56e2/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Wed, 20 Mar 2013 11:35:50 +0100 > From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > Subject: Re: [Pw_forum] Problem in d3.x calculation, espresso-5.0.2 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAG+GtJfeL2vNXARnakJ50EkkHVeLLgGujz1f4MS6nCYc1a2Wpw at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > On 20 March 2013 10:10, Aaditya Manjanath <aadipotter at gmail.com> wrote: > > fildrho='Si.drho', > > fild0rho='Si.drho', > > Dear Aaditya, > you cannot use the same name for both files; they will be written one > over the other. > > bests > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 69, Issue 20 > **************************************** > -- "Stay hungry. Stay Foolish" - Steve Jobs Om Sri Sairam Best Regards, Aaditya Manjanath PhD Engineering Programme Interdisciplinary Program - Nanoscience and Engineering Indian Institute of Science Bangalore - 560012 Tel - 00 91 80 2293 2784 Mob - 00 91 94484 72551 Webpage - http://mrc.iisc.ernet.in/~abhishek/Aaditya.html Email ID - aadipotter at gmail.com, aaditya.m at cense.iisc.ernet.in Skype - aadipotter -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130320/8c97c70d/attachment.html
