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

[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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-- 
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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