Hello,
that could be the case if the phonon does not converge. It is clearly
stated in the output, which you should have a look at.
kind regards
On 10/07/2024 23:54, Soham Ghosh wrote:
Hello QE users and experts,
In my phonon calculations, some of the dynamical files seem to not be
written, even though ph.x runs fine and the calculation is complete.
The files are created, but are empty. I have tested this with QE-7.3
and QE-7.0. Can you kindly help me with understanding why?
My ph.in is as follows:
--
&inputph
prefix = 'H3S_270_2x2x2',
fildyn = 'H3S_270_2x2x2.dyn',
amass(1) = 32.065,
amass(2) = 1.00794,
outdir = './'
ldisp = .true.,
trans = .true.,
fildvscf = 'dvscf',
nq1=3,
nq2=3,
nq3=3,
tr2_ph = 1.0d-14
recover = .true.
/
For (nq1, nq2, nq3) = (2,2,2) I do get meaningful dynamical matrix files.
Best,
Soham Ghosh.
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Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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