[QE-users] Empty dynamical matrices files

[Lorenzo Paulatto]

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
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