Sorry, forgot to attach the make.sys file. Prasenjit
On 6 May 2016 at 11:37, Prasenjit Ghosh <[email protected]> wrote: > Dear Iurii, > > Thank you for your reply. I did not do any modification of the code. > > As per your suggestion, I commented out lines 65 and 66 in dv_of_drho.f90 > and ran the phonon calculation again. However, this time I get a > segmentation fault just after the code prints out the list of modes, their > symmetries and enters the routine to do the linear response calculations > with an external electric field to compute born effective charges and > dielectric constant. > > I am attaching the input files for PW and PH and the pseudopotential > files. The pseudopotentials are with non linear core corrections. We are > interested into studying the effects of van der Waals interaction in the > vibrational modes of the system and the dielectric constant. Please note > that for the same system, with same pseudopotentials, we could successfully > run the phonon calculations using QE-5.2.1. The only difference here is the > inclusion of vdW through Grimme's in the relax and scf calculations. > > > The machine is a POWER7 3.83GHz. Attached is the make.sys where you can > find the compile and library specifications. > > With regards, > > Prasenjit > > > > On 5 May 2016 at 19:52, Timrov Iurii <[email protected]> wrote: > >> Dear Prasenjit Gnosh, >> >> >> The subroutine dv_of_drho.f90 was moved from espresso/PHonon/PH to >> espresso/LR_Modules, because there have been some restructuring in the >> Quantum ESPRESSO 5.4.0. You may try to comment out the lines 65 and 66 in >> dv_of_drho.f90 and see if this solves the problem (I think it should). Did >> you do any modifications in the code or use the original version 5.4.0? The >> check lines 65 and 66 were introduced in order to avoid the wrong usage of >> this subroutine in other parts of Quantum ESPRESSO when trying to use the >> non-linear core correction in some specific cases. >> >> >> Could you report please the input files of your calculations (PWscf and >> PHonon), version of the compiler and libraries, and the information about >> the machine on which you run the code. This will be very helpful for us to >> examine closer such a wrong behaviour of the code. Thank you for reporting! >> >> >> Best regards, >> >> Iurii >> >> >> -- >> Dr. Iurii Timrov >> Postdoctoral Researcher >> Swiss Federal Institute of Technology Lausanne (EPFL) >> Laboratory of Theory and Simulation of Materials (THEOS) >> CH-1015 Lausanne, Switzerland >> +41 21 69 34 881 >> http://people.epfl.ch/265334 >> >> ------------------------------ >> *From:* [email protected] <[email protected]> on >> behalf of Prasenjit Ghosh <[email protected]> >> *Sent:* Thursday, May 5, 2016 2:47 PM >> *To:* PWSCF Forum >> *Subject:* [Pw_forum] Possible bug in PHonon 5.4.0 >> >> Dear developers, >> >> I was trying to do phonon calculations with version 5.4.0 >> >> The calculation crashed with the following message: >> >> from dv_of_drho : error # 1 >> drhoc is not present in the input of the routine >> >> >> When I tried to look for the dv_of_rho subroutine, I do not find the file >> in the distribution. However, in version 5.3.0, there is a file >> "dv_of_drho.f90" in the PH directory. >> >> With regards, >> >> Prasenjit >> -- >> PRASENJIT GHOSH, >> IISER Pune, >> Dr. Homi Bhabha Road, Pashan >> Pune, Maharashtra 411008, India >> >> Phone: +91 (20) 2590 8203 >> Fax: +91 (20) 2589 9790 >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > PRASENJIT GHOSH, > IISER Pune, > Dr. Homi Bhabha Road, Pashan > Pune, Maharashtra 411008, India > > Phone: +91 (20) 2590 8203 > Fax: +91 (20) 2589 9790 > -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790
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