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

[Malte Sachs]

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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