[Pw_forum] Error in q2r.x during phonon calculation
lorenzo.paulatto at impmc.upmc.fr
Sat Jun 13 09:42:22 CEST 2015
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)
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
> nq1=2, nq2=2, nq3=2
> 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
> 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,
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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