Difficulty Starting Z2-Pack Code for Topological Invariants Calculation

[Rameswar Bhattacharjee]

Hi Everyone

I recently set up the Z2-Pack code and also installed Wannier90 on my
system. I've been eager to utilize this code alongside Quantum
Espresso to compute topological invariants for several systems.

However, I've encountered a stumbling block while attempting to
initiate the code. An error keeps popping up, indicating a missing
'.xml' file from the Quantum Espresso self-consistent field (SCF)
calculation. Here's the error message I'm facing:


-----------------------------------------------------------

Traceback (most recent call last):

  File "/home/rb1820/Aromatic-Quininoid/From-Nov14/Poly-Pentyne/qeirreps/equilibrium/For-Z2/BAnd-forZ2/run.py",
line 39, in <module>

    cell = ET.parse('scf/bi.save/data-file.xml').find('CELL').find('DIRECT_LATTICE_VECTORS')

  File "/home/share/apps/python/anaconda3-3.9/lib/python3.9/xml/etree/ElementTree.py",
line 1229, in parse

e    tree.parse(source, parser)

  File "/home/share/apps/python/anaconda3-3.9/lib/python3.9/xml/etree/ElementTree.py",
line 569, in parse

    source = open(source, "rb")

FileNotFoundError: [Errno 2] No such file or directory:
'scf/bi.save/data-file.xml'

------------------

I've generated four input files (bi.scf.in, bi.nscf.in, bi.pw2wan.in)
and placed them in the "input" folder within my working directory.
Additionally, the directory contains the 'run.py' code, which I
downloaded from GitHub and made modifications to as per the
instructions provided.

My question pertains to the necessity of running Quantum Espresso
separately. According to the instructions, I understood that by
providing the paths for Quantum Espresso and Wannier, 'run.py'
(attached) should handle all the calculations.

Your expertise and guidance would be immensely valuable in resolving
this issue. Any suggestions or steps to ensure the seamless execution
of the Z2-Pack code would be greatly appreciated.

Thank you for your time and assistance. Looking forward to your advice.

Thanks
Rameswar

-- 
Rameswar Bhattacharjee
Postdoctoral Scholar
Georgetown University
Washington, DC 20057
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