Respected Sir, This is Vineet Kumar Sharma, a research scholar from IIT Hyderabad. I am a beginner to this code. I followed the steps to modify the run.py program given for Bi. While executing this program, I am getting this error.
+----------------------------------------------------------------------+ |=================== | |SURFACE CALCULATION | |=================== | |starting at 2021-06-22 12:46:31,818 | |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: 11 | |pos_tol: 0.01 | |save_file: ./results/res_0.p | |serializer: auto | |surface: <function <lambda> at 0x153c71281268> | |system: <z2pack.fp._first_prin<...>ject at 0x153c7b232b00>| +----------------------------------------------------------------------+
INFO: Adding lines required by 'num_lines'. INFO: Adding line at t = 0.0 INFO: Calculating line for N = 8 /bin/sh: 1: Syntax error: Bad fd number Traceback (most recent call last): File "/home/kanchana/.local/lib/python3.6/site-packages/z2pack/fp/_read_mmn.py", line 16, in get_m with open(mmn_file, "r") as f: FileNotFoundError: [Errno 2] No such file or directory: '/home/kanchana/Soft/Z2Pack-dev-current/examples/fp/vasp/ Bi/build/wannier90.mmn'
The above exception was the direct cause of the following exception:
Traceback (most recent call last): File "run.py", line 37, in <module> load=True File "/home/kanchana/.local/lib/python3.6/site-packages/decorator.py", line 232, in fun return caller(func, *(extras + args), **kw) File "/home/kanchana/.local/lib/python3.6/site-packages/z2pack/_run_utils.py", line 21, in inner result = fct(**kwargs) File "/home/kanchana/.local/lib/python3.6/site-packages/z2pack/surface/_run.py", line 131, in run_surface serializer=serializer File "/usr/lib/python3.6/contextlib.py", line 52, in inner return func(*args, **kwds) File "/home/kanchana/.local/lib/python3.6/site-packages/z2pack/surface/_run.py", line 269, in _run_surface_impl result = add_line(t) File "/home/kanchana/.local/lib/python3.6/site-packages/z2pack/surface/_run.py", line 207, in add_line data.add_line(t, get_line(t)) File "/home/kanchana/.local/lib/python3.6/site-packages/z2pack/surface/_run.py", line 171, in get_line init_result=init_line_result File "/home/kanchana/.local/lib/python3.6/site-packages/z2pack/line/_run.py", line 193, in _run_line_impl for k in np.linspace(0., 1., run_options['num_steps']) File "/home/kanchana/.local/lib/python3.6/site-packages/ z2pack/fp/_first_principles.py", line 145, in get_mmn overlap_matrices = mmn.get_m(self._mmn_path) File "/home/kanchana/.local/lib/python3.6/site-packages/z2pack/fp/_read_mmn.py", line 58, in get_m raise type(err)((msg)) from err FileNotFoundError: [Errno 2] No such file or directory: '/home/kanchana/Soft/Z2Pack-dev-current/examples/fp/vasp/Bi/build/wannier90.mmn'. Check that the path of the .mmn file is correct (mmn_path input variable). If that is the case, an error occurred during the call to the first-principles code and Wannier90. Check the corresponding log/error files.
Please help me out to fix this error.
Thanks & Regards, Vineet Kumar Sharma Research Scholar IIT Hyderabad M No. - 9133708132