[gpaw-users] Custom-setup for Bi

[Vitali Grozovski]

Hello Ask and Marcin,

I have just tried limiting to 4f electrons ( $ gpaw-setup Bi -c [Xe]4f -f
PBE )
and it has finished with no error producing setup file. The idea was to use
frozen core for speed up a calculations in general for my systems. So it
seems that electrons energy is important also here.

Unfortunately I don't know about old generator neither generator2...

Thanks for your help,

Best wishes,

Vitali.


On Fri, Jul 11, 2014 at 2:24 PM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>
wrote:

> 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
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>
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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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