[Pw_forum] Possible bug in PHonon 5.4.0

[Prasenjit Ghosh]

Sorry, forgot to attach the make.sys file.

Prasenjit

On 6 May 2016 at 11:37, Prasenjit Ghosh <prasenjit.jnc at gmail.com> 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 <iurii.timrov at epfl.ch> 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:* pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on
>> behalf of Prasenjit Ghosh <prasenjit.jnc at gmail.com>
>> *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
>> Pw_forum at pwscf.org
>> 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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