Re: [QE-users] dynamical matrix after restart

[Lorenzo Paulatto]

Please see
PHonon/examples/GRID_example
and
PHonon/examples/GRID_recover_example
regards
LP

--
Lorenzo Paulatto - Paris
On Jan 26 2021, at 7:48 am, Бунтов Евгений Александрович  
wrote:
>
> Dear all,
>
>
> I try to calculate Raman frequencies for a 64-atom slab with ph.x in QE 
> v.6.4.1.
> I had to interrupt the calculation at certain representation, then I 
> calculated the rest using start_irr/last_irr.
> At the end the fildyn file is empty, so I can’t use dynmat.x.
> Can I create a dynamical matrix from the existing xml files in phsave 
> directory without performing all the calculations once again?
>
> Regards,
> Evgeny
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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[QE-users] dynamical matrix after restart

[Бунтов Евгений Александрович]

Dear all,

I try to calculate Raman frequencies for a 64-atom slab with ph.x in QE v.6.4.1.
I had to interrupt the calculation at certain representation, then I calculated 
the rest using start_irr/last_irr.
At the end the fildyn file is empty, so I can't use dynmat.x.
Can I create a dynamical matrix from the existing xml files in phsave directory 
without performing all the calculations once again?

Regards,
Evgeny
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users