[gpaw-users] error from get_spinorbit_eigenvalues()

[Thomas Olsen]

Hi Sang

Are you running it in parallel? The SOC code does not support that at the moment (but it is fast so it should not be required either)

Unfortunately the error message is pretty useless. Should be fixed soon.

/Thomas
________________________________________
Fra: gpaw-users-bounces at listserv.fysik.dtu.dk <gpaw-users-bounces at listserv.fysik.dtu.dk> på vegne af Sang-Eun Lee via gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
Sendt: 5. august 2019 18:32
Til: gpaw-users at listserv.fysik.dtu.dk
Emne: [gpaw-users] error from get_spinorbit_eigenvalues()

Hi,

I am a new beginner of GPAW. In order to consider the effect of spin-orbit interaction in the band structure, I was following the tutorial on spin-orbit interaction:

https://wiki.fysik.dtu.dk/gpaw/tutorials/spinorbit/spinorbit.html

It provides several examples to try. So I tried. But Pt and Fe example, I got an error in get_spinorbit_eigenvalues() function from spinorbit.py. Basically, the error says "list index out of range". It happened when I declare the variable e_mk to get the spin-orbit eigenvalues using get_spinorbit_eigenvalues(calc) function. I compiled exactly the same code provided by the tutorial page without modifying, so I would expect it makes no error, but still I get an error.

The detailed error message is following:

rank=0 L00: Traceback (most recent call last):
rank=0 L01:   File "/home/lee/.local/lib/python3.6/site-packages/gpaw/__init__.py", line 201, in main
rank=0 L02:     runpy.run_path(gpaw_args.script, run_name='__main__')
rank=0 L03:   File "/share/apps/intel/intelpython3/lib/python3.6/runpy.py", line 263, in run_path
rank=0 L04:     pkg_name=pkg_name, script_name=fname)
rank=0 L05:   File "/share/apps/intel/intelpython3/lib/python3.6/runpy.py", line 96, in _run_module_code
rank=0 L06:     mod_name, mod_spec, pkg_name, script_name)
rank=0 L07:   File "/share/apps/intel/intelpython3/lib/python3.6/runpy.py", line 85, in _run_code
rank=0 L08:     exec(code, run_globals)
rank=0 L09:   File "plot_Pt_bands.py", line 21, in <module>
rank=0 L10:     e_mk = get_spinorbit_eigenvalues(calc)
rank=0 L11:   File "/home/lee/.local/lib/python3.6/site-packages/gpaw/spinorbit.py", line 201, in get_spinorbit_eigenvalues
rank=0 L12:     for s in range(Ns)]
rank=0 L13:   File "/home/lee/.local/lib/python3.6/site-packages/gpaw/spinorbit.py", line 201, in <listcomp>
rank=0 L14:     for s in range(Ns)]
rank=0 L15: IndexError: list index out of range
GPAW CLEANUP (node 0): <class 'IndexError'> occurred.  Calling MPI_Abort!


Actually, I get the exactly the same error message, when I apply this code for the compounds that I am interested in. I mean, e_mk variable is the fresh new variable that I declare. So I don't understand why it complains that list index is out of range.  Would you give me possible explanations for this? Any hint to debug this?

Best, Sang


--
Mr. Sang-Eun Lee
PhD Student

Fritz Haber Institute of the Max Planck Society
Department of Physical Chemistry
Dynamics of Correlated Materials (AG Rettig)
Faradayweg 4-6
14195 Berlin, Germany

Tel. +49-(0)30-8413-5237
Email: lee at fhi-berlin.mpg.de<mailto:lee at fhi-berlin.mpg.de>