[gpaw-users] Electronic convergence

[Daniel Torres]

Hi
These were old values I got with dacapo. The RPBE cell parameter I got 
from GPAW for Au GPAW (7x7x7 Kpoints h=0.15) is 4.29. 4.20 was the value 
obtained with the same parameter using GPAW command line.
Thanks in advance and best regards
Dani
Jens Jørgen Mortensen wrote:
> On Tue, 2010-04-13 at 15:04 -0500, Daniel Torres wrote:
>   
>> Hi,
>> this other script attached does not converge electronically. Any suggestion 
>> would be helpful.
>>     
>
> A quick question:  Your Au-Au and Ni-Ni distances are 3.096 and 2.568 Å
> which corresponds to lattice constants of 4.38 and 3.63 Å (experimental
> numbers are 4.08 and 3.52 Å).  Did you calculate Au and Ni lattice
> constants for RPBE and what did you get?
>
> JJ
>
>   
>> Thanks and best regards
>> Dani
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>
>
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