[Pw_forum] Pw_forum Digest, Vol 69, Issue 20

[Aaditya Manjanath]

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
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> ------------------------------
>
> 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
>
>
>
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>
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> 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
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