[gpaw-users] erros in generating core-hole setups

[Marcin Dulak]

Hi,

it looks like there is a problem for group 1 and 2 metals:
- Li, Be, Na, Mg fch1s give the error you report (use "if 0" in the 
attached script),
- new Li  hch1s, fch1s, xes1s (includes 1s electrons in valence - by the 
way is it supposed to work?) give the following error (see the script):
  File 
"/home/niflheim/dulak/problems/CentOS5/gpaw/maxradin_01/gpaw.8082/gpaw/atom/generator.py", 
line 743, in run
    setup.core_hole_e_kin = self.Ekincorehole
AttributeError: Generator instance has no attribute 'Ekincorehole'
- new Na setup (2p and 3s electrons in valence), new Mg (2s, 2p, 3s in 
valence)  fch1s give:
  File 
"/home/niflheim/dulak/problems/CentOS5/gpaw/maxradin_01/gpaw.8082/gpaw/atom/generator.py", 
line 88, in run
    assert n == 1 + l + l_j.count(l)
Anyone knows how to fix that?

Best regards,

Marcin

maxradin at umich.edu wrote:
> Hi Marcin,
>
> Below is the script I am using.
>
> Best,
>
> Max
>
>
> import os
> from gpaw import Calculator
> from gpaw.atom.generator import Generator
>
> from gpaw.atom.configurations import parameters # GPAW 0.8
> #from gpaw.atom.generator import parameters # GPAW 0.7
> #parameters = { 'Li': {'core': '[He]',   'rcut': 1.6} }
>
> elements = ['Li']
> coreholes = [1.0]
> names = ['fch1s']
> functionals = ['PBE']
>
> for el in elements:
>   for name, ch in zip(names, coreholes):
>     for funct in functionals:
>         print el, name, funct
>         g = Generator(el, scalarrel=True, xcname=funct,
>                       corehole=(1, 0, ch), nofiles=True)
>
>
>
>
> On Fri, 20 May 2011 10:37:19 +0200, Marcin Dulak
> <Marcin.Dulak at fysik.dtu.dk>
> wrote:
>   
>> Hi,
>>
>> could you send the full command you use?
>>
>> Best regards,
>>
>> Marcin
>>
>> maxradin at umich.edu wrote:
>>     
>>> Hi,
>>>
>>> When trying to generate a half or full core hole setup for lithium, I
>>>       
> get
>   
>>> an index out of bounds error:
>>>
>>>   File ".../gpaw/gpaw/atom/all_electron.py", line 751, in shoot
>>>     dudrplus = 0.5 * (u[gtp + 1] - u[gtp - 1]) / dr[gtp]
>>> IndexError: index out of bounds
>>>
>>> This is using the default parameters in gpaw.atom.configurations (rcut =
>>> 2.0). Increasing the cutoff radius doesn't seem to solve the problem,
>>>       
> and
>   
>>> decreasing the cutoff radius to 1.7 creates ghost states. 
>>>
>>> Does this error mean that my setup generation parameters aren't right
>>>       
> for
>   
>>> a core hole? I know that finding the correct parameters can be very
>>> tricky.
>>>
>>> Best regards,
>>>
>>> Max Radin
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>
>>>
>>>       
> _______________________________________________
> gpaw-users mailing list
> 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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