How to Generate QHA Input

Step 1: Generate coordinate

  1. Get a SCF input
    • Change verbosity to 'high'
    • Change nk1, nk2, nk3
  2. Run gen_coord2.py (or fuck2.py) like

    $ python3 gen_coord2.py < scf_0.0.in > coord.txt
    

    Then you will get a coord.txt.

Step 2: Generate QHA input

  1. Edit matdyn.in
    • Change amass(1,2,3) to corresponds with phonon calculation input
    • Write number of lines of cood.txt in the following line
    • Paste cood.txt to the end of file
  2. Edit q2r.in
    • Edit nq1, nq2, nq3
    • Change number of dyns
    • Change dyn(1-n) to phonon output
  3. Install f90nml
  4. Change gen_qha_input.py
    • Check line 14-16
    • Check line 41, it should be formula number
  5. Run gen_qha_input.py then you will get a qha_input file

Step 3: Work on qha_input file

  1. Remove negative frequencies
  2. Check if number of pressures is correct