List of questions

Error in creating FORCES_FC3 from vasprun.xml

For example/Si-PBEsol, you should get something like below.  When I intentionally break xml structure of vasprun.xml of no 3, I get the following result:

% phono3py --cf3 vasprun_xmls/disp-00{001..111}/vasprun.xml
        _                      _____
  _ __ | |__   ___  _ __   ___|___ / _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | |
 | |_) | | | | (_) | | | | (_) |__) | |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, |
 |_|                                |_|    |___/
                                      1.21.0

Python version 3.7.6
Spglib version 1.16.0
Displacement dataset was read from "disp_fc3.yaml".
Number of displacements: 111
Number of supercell files: 111
counter (file index): 1 2 3 Traceback (most recent call last):
  File "/Users/togo/.miniconda/envs/dev/bin/phono3py", line 7, in <module>
    exec(compile(f.read(), __file__, 'exec'))
  File "/Users/togo/code/phono3py/scripts/phono3py", line 43, in <module>
    main(**argparse_control)
...

Now the "counter" stops at no 3. So you can doubt the vaspurn.xml is broken. In the previous versions of phono3py, the number may be shifted +/-1.

My calculated thermal conductivity value disagrees with experiments/calculations in literature. Why?

Calculation results depend on many parameters, e.g., theoretical approximations, input parameters of force calculators (energy cutoff etc), or details of implementation of employed codes. So if we want to discuss, the detailed calculation parameters have to be provided. However, just copying and pasting those input files on the mailing list are not accepted. Before submitting a question, we have to consider our problem carefully and summarize it easy to understand for people who want to answer.