[Thermo_pw-forum] starting scf-disp with after_disp = .true.

[Malte Sachs]

Dear Andrea,

I have solved this issue now. It was a wrong naming of my dynamical 
matrix files. Changing the name from UIr.dyn0 to UIr.dyn.*g1*.0 ... in 
the dynamical_matrices folder worked!

Best regards,
Malte

Am 06.02.21 um 21:01 schrieb Malte Sachs:
> Dear Andrea,
>
> thank you for your response. This is exactly the point I don't 
> understand. I have included the two keywords in my input file as 
> posted below. However, I getting this error. Is the format of the 
> dynamical matrix of thermo_pw different than that of QE?
>
> Best regards,
> Malte
>
> Am 06.02.21 um 15:19 schrieb Andrea Dal Corso:
>> You have to use after_disp=.true. and
>> fildyn='name of the dynamical matrix file'
>> in the thermo_control input.
>>
>> Andrea
>>
>> Quoting Malte Sachs <malte.sachs at chemie.uni-marburg.de>:
>>
>>> Dear all,
>>>
>>> I have performed phonon calculations with QE 6.3 and I already got 
>>> the dynamical matrices and force constants. Yesterday, I wanted to 
>>> use thermo_pw to calculate the Debye-Waller factors of my compound 
>>> using the following thermo_control file:
>>>
>>>  &INPUT_THERMO
>>>   what='scf_disp'
>>>   with_eigen=.TRUE.
>>>   after_disp = .true.
>>>   fildyn = 'UIr.dyn'
>>>   zasr = 'crystal'
>>>   nq1_d=128,
>>>   nq2_d=128,
>>>   nq3_d=128,
>>>  /
>>>
>>> Starting thermo_pw I am getting the following error:
>>>
>>> Error in routine q2r_sub (1):
>>>  No grid information on file
>>>
>>> I have used an 2x2x2 q-points grid for my phonon calculation. 
>>> However, I already have deleted my outdir-directory. How can I give 
>>> thermo_pw the required information on the grid to continue the 
>>> calculation? Or in other words: does the code need more files that 
>>> are not present any more?
>>>
>>> Thank you very much and best regards,
>>>
>>> Malte Sachs
>>>
>>> -- 
>>> Malte Sachs
>>> Anorganische Chemie, Fluorchemie
>>> Philipps-Universität Marburg
>>> Hans-Meerwein-Straße 4
>>> 35032 Marburg (Paketpost: 35043 Marburg)
>>> Tel.: +49 (0)6421 28 - 25 68 0
>>> http://www.uni-marburg.de/fb15/ag-kraus/
>>
>>
>>
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>
>
>
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-- 
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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