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

[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/