[gpaw-users] error from get_spinorbit_eigenvalues()

[Sang-Eun Lee]

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

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