[gpaw-users] Custom-setup for Bi

[Marcin Dulak]

Hi,

On 07/11/2014 02:09 PM, Ask Hjorth Larsen wrote:
> Hi Vitali
>
> Probably the generator thinks the electron configuration is strange.
> I don't know if the generation process is broken as such though.  You
> could try commenting out the assertion to check whether things seem to
> make sense otherwise.  However I also find it a bit strange that the
> core includes d electrons while the valence states include the f
> electrons which are presumably lower in energy.  Is it quite meant to
> be like that?
no, please don't use the old generator at all.
I'm looking how to get it with generator2.

Best regards,

Marcin
>
> Best regards
> Ask
>
> 2014-07-09 22:10 GMT+02:00 Vitali Grozovski <vitali.groz at gmail.com>:
>> Dear GPAW community,
>> I was trying to make a custom setup for Bismuth with frozen core and PBE
>> functional, but I got this error constantly, even updating setup files
>> didn't help.
>>
>> -------------------------------------------------------------------------------
>> gpaw-setup Bi -c [Xe]5d -f PBE
>>
>> Scalar-relativistic atomic PBE calculation for Bi (Bismuth, Z=83)
>> Traceback (most recent call last):
>>    File "/usr/bin/gpaw-setup", line 7, in <module>
>>      main()
>>    File "/usr/lib64/python2.7/site-packages/gpaw/atom/gpaw_setup.py", line
>> 151, in main
>>      **p)
>>    File "/usr/lib64/python2.7/site-packages/gpaw/atom/generator.py", line 72,
>> in run
>>      assert n_j[j] == int(core[0])
>> AssertionError
>> -------------------------------------------------------------------------------------
>>
>> Can anybody, please, suggest a solution for that?
>>
>> With best wishes,
>>
>> Vitali Grozovski
>> University of Bern
>> Freiestrasse 3, 3012 Bern
>> Switzerland
>>
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>> gpaw-users at listserv.fysik.dtu.dk
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>


-- 
***********************************
  
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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