[gpaw-users] XAS calculation failing with a 2p core-hole

[Toma Susi]

Hi,

I'm having trouble using the XAS routine when the core-hole is in the 2p level (tried with gpaw versions 0.11.0.13004 and 0.11.0.13387). After successfully finishing a calculation with a large number of unoccupied states and saving it as 'unocc.gpw', when trying to initialize the XAS part with:

	atoms, calc = restart('unocc.gpw')
	xas = XAS(calc)

	Traceback (most recent call last):
	  File "<stdin>", line 1, in <module>
	  File "/opt/sw/x86_64/glibc-2.12/ivybridge-ep/gpaw/0.11.0.13004/intel-14.0.2/lib/python2.7/site-packages/gpaw/xas.py", line 101, in __init__
	    a_cn = np.inner(A_ci, P_ni)
	TypeError: unsupported operand type(s) for *: 'NoneType' and 'float'

The exact same thing works fine for 1s and 2s holes. I can also reproduce this with the Si_xas.py script from the testsuite (https://github.com/qsnake/gpaw/blob/master/gpaw/test/si_xas.py <https://github.com/qsnake/gpaw/blob/master/gpaw/test/si_xas.py>) if I only replace the 1s core-hole with the 2p one specified at the end of the file, so I don't think this is an issue with my system.

Any help would be greatly appreciated.

Thank you,
Toma

Dr. Toma Susi
Principal investigator
FWF Project HeQuCoG
University of Vienna, Austria

http://mostlyphysics.net <http://mostlyphysics.net/>

"Love is the only emotion that enhances our intelligence." 
	-Humberto Maturana

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