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

[maxradin at umich.edu]

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
>> _______________________________________________
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>> gpaw-users at listserv.fysik.dtu.dk
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>>
>>