[QE-users] Empty dynamical matrices files

[Soham Ghosh]

Hi everyone,

 I think I figured out the cause; I wasn’t doing the two-step calculation correctly with recover = false and then recover = true, so ph.x didnt put all the dye files in my working directory. 

Thank you Lorenzo Paulatto and Pietro. 

Thanks, 
Soham.

> On Jul 11, 2024, at 2:55 AM, Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr> wrote:
> 
> 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
> phone: +33 (0)1 442 79822 / skype: paulatz
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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)
> users mailing list users at lists.quantum-espresso.org
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