[Pw_forum] Error in q2r.x during phonon calculation
nirav_physics85 at yahoo.com
Sat Jun 13 06:07:15 CEST 2015
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 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 PandyaPh.D. studentGujarat Univesity,India
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