Happy Holidays! Your help is greatly appreciated.
I followed the link before to run some topo invariant using z2pack and got some issues. Z2pack postprocessor - abinit
I created one similar abinit input file (see attached tw90_1.abi) and it appears to work well with regular abinit run. However, when I plug it into z2pack run using z2.py (see attached z2.py), I see weird issues. Could you please shed some light?
also, I would like to know how to create .msgpack file required in the abinit tutorial. Is it supposed to come from z2pack.surface.run directly?
========================================
±---------------------------------------------------------------------+
|=================== |
|SURFACE CALCULATION |
|=================== |
|starting at 2022-12-26 00:09:16,715 |
|running Z2Pack version 2.2.0 |
| |
|gap_tol: 0.3 |
|init_result: None |
|iterator: range(8, 27, 2) |
|load: True |
|load_quiet: True |
|min_neighbour_dist: 0.01 |
|move_tol: 0.3 |
|num_lines: 20 |
|pos_tol: 0.01 |
|save_file: ./results_tz2_3/BiTeI_0.msgpack |
|serializer: auto |
|surface: <function at 0x7ff1f5484040> |
|system: <z2pack.fp._first_prin<…>ject at 0x7ff1f5293eb0>|
±---------------------------------------------------------------------+
INFO: Adding lines required by ‘num_lines’.
INFO: Adding line at t = 0.0
INFO: Calculating line for N = 8
Traceback (most recent call last):
File “/home/mlin/abinit-9.6.2/tests/tutorial/Input/Al2B2/z2pack/./z2.py”, line 39, in
result_0 = z2pack.surface.run(system=BiTeI_0gpa, surface=lambda s, t: [s / 2, t,0.0], num_lines=20, save_file = ‘./results_tz2_3/BiTeI_0.msgpack’, load=True)
File “/home/mlin/anaconda3/lib/python3.9/site-packages/decorator.py”, line 232, in fun
return caller(func, *(extras + args), **kw)
File “/home/mlin/.local/lib/python3.9/site-packages/z2pack/_run_utils.py”, line 21, in inner
result = fct(**kwargs)
File “/home/mlin/.local/lib/python3.9/site-packages/z2pack/surface/_run.py”, line 123, in run_surface
return _run_surface_impl(
File “/home/mlin/anaconda3/lib/python3.9/contextlib.py”, line 79, in inner
return func(*args, **kwds)
File “/home/mlin/.local/lib/python3.9/site-packages/z2pack/surface/_run.py”, line 269, in _run_surface_impl
result = add_line(t)
File “/home/mlin/.local/lib/python3.9/site-packages/z2pack/surface/_run.py”, line 207, in add_line
data.add_line(t, get_line(t))
File “/home/mlin/.local/lib/python3.9/site-packages/z2pack/surface/_run.py”, line 167, in get_line
return _line_run._run_line_impl(
File “/home/mlin/.local/lib/python3.9/site-packages/z2pack/line/_run.py”, line 190, in _run_line_impl
system_fct(
File “/home/mlin/.local/lib/python3.9/site-packages/z2pack/fp/_first_principles.py”, line 151, in get_mmn
raise ValueError(
ValueError: The number of overlap matrices found is 12, but should be 7. Maybe check search_shells in wannier90.win
tw90_1.abi (2.1 KB)