Band structure of the electrodes

Mohammad

Hi,

I was wondering if NanoDCAL+ can calculate the band structure for the left/right leads or if it has to be done by Rescu+.

Best,
Mohammad

wantingz

Hello Mohammad,

Thank you very much for your question.

Yes, NanoDCAL+ can calculate band structures for the left/right leads in your system. Although it's not explicitly mentioned in the documentation under the NanoDCAL+ section, the indications are provided here:
https://docs.nanoacademic.com/rescuplus/tutorials/bs/tutorial_bs.html#band-structure-tutorial

As for your information, NanoDCAL+ and RESCU+ are built around the same core features, much like this one. We will make it clearer soon. Please do not hesitate to reach out again for any other questions. Thank you.

Best,
Wanting

Mohammad

Thanks, Wanting. I tried running the example for GaAs in the tutorial. The first step, 'etot.py', was fine but when I run the 'bs.py' script, it runs into an error.
What does error 54 mean?

Best,
Mohammad

from rescupy.bandstructure import BandStructure as BS
calc = BS.from_totalenergy("nano_scf_out.json")
calc.solve()
ERROR STOP 54

Error termination. Backtrace:
#0 0x14630f3a6730 in ???
#1 0x14630f3a7289 in ???
#2 0x14630f3a8a12 in ???
#3 0x402038 in rescuplus
at ../src/rescu_calculators/rescuplus.f90:40
#4 0x4016ac in main
at ../src/rescu_calculators/rescuplus.f90:3
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/home/diznab/.local/lib/python3.11/site-packages/rescupy/bandstructure.py", line 121, in solve
output = solve_generic(self, "bs", input, output)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/diznab/.local/lib/python3.11/site-packages/rescupy/io/calculators.py", line 55, in solve_generic
ret.check_returncode()
File "/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/Core/python/3.11.5/lib/python3.11/subprocess.py", line 502, in check_returncode
raise CalledProcessError(self.returncode, self.args, self.stdout,
subprocess.CalledProcessError: Command '['/home/diznab/software/NanoDCAL/bin/rescuplus', '-i', 'nano_bs_in.json']' returned non-zero exit status 54.

wantingz

Hi Mohammad,

We apologize for the confusion. The NanoDCAL+ license will work for calculating band structure even if the documentation is in RESCU+. The error code 54 indicates a license error, specifically an "Invalid license key." This might occur when trying to use your NanoDCAL+ license as a RESCU+ license (note in the output that you are calling the rescuplus binary). Please make sure there are no licenses in the ~/.nanoacademic/RESCUPLUS directory and the RESCUPLUS_LICENSE_PATH environment variable is not set. If this does not work, you can rename the rescuplus binary to something else (e.g. rescuplus.bk) as a last effort. Let us know if this is required for you as this is not expected behaviour.

Best,
Wanting