[Pw_forum] Error in q2r.x during phonon calculation

[Lorenzo Paulatto]

I recommend you repeat the calculation of the 3rd point using the
first_q and last_q input variables (check the manual for more info)

good work!

On 13/06/2015 06:07, nirav msc wrote:
> Dear QE Users and Developers,
>
> I am using Quantum espresso version 5.0.2. While performing phonon
> calculations, my run got interrupted leaving dyn3 calculations midway,
> i resumed my calculations to finish dyn3 computations.
>
> while continuing phonon calculations with q2r.x I got the following error.
>
> "*At line 272 of file io_dyn_mat_old.f90 (unit = 1, file = 'Fe3Ni.dyn3')**
> *
> *  Fortran run time error: Bad real number in item 1 of list input*"
>  
>  My input ph.in <http://ph.in/> file as follow. 
>
> Phonons of Fe3Ni
>  &inputph
>   tr2_ph=1.0d-12
>   prefix="Fe3Ni"
>   recover=.true.,
>   ldisp=.true.,
>   nq1=2, nq2=2, nq3=2
>   amass(1)=55.845,
>   amass(2)=58.6934,
>   outdir='/tmp/',
>   fildyn='Fe3Ni.dyn',
>
> At the end of my phonon calculation I have got the very strange
> "dyn.3" file in which during diagonalizing the dynamical matrix
> for q = (0.000000000 -1.000000000 0.000000000), it gives the values as
> follow.
>
> omega(1) = -2974966.704994 [THz]= ************ [cm-1]
>
> omega(2) = -2974966.704994 [THz]= ************ [cm-1]
>
> i.e. code is not able to print the frequency in cm-1 due to extremely
> large value.
>
> kindly suggest, where I am going to wrong, Whether it is due to
> restart of the Phonon calculations or due to wrong input or due to the
> structure related problem?
>
> Thanks in advance
>
> Your help will be highly appriciated for the same.
>
>
> Nirav Pandya
> Ph.D. student
> Gujarat Univesity,
> India
>
>  
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150613/3430a934/attachment.html>