[gpaw-users] Re: [gpaw-developers] On optimizing lattice parameters

[Duy Le]

On Fri, Apr 16, 2010 at 3:30 AM,  <jensj at fysik.dtu.dk> wrote:
>> I am working on MoS2. There are 2 parametters: a and c/a needed to be
>> optimized. (also internal parametter z, but this one can be optimized
>> with relaxation). I am using a grid with grid spacing about
>> 0.156-0.160A.
>
> What version of GPAW are you using?
I use 0.7.6195.
> Are you using a non-orthorhombic cell?
Yes it is
>> Would you please tell me something about dependence of total energy on
>> stencils as there is no documentation about this one on gpaw website?
>
> I wrote a little bit about stencils here:
>
>  https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#finite-difference-stencils
Thank you very much.
> JJ
>
>> --------------------------------------------------
>> Duy Le
>> PhD Student
>> Department of Physics
>> University of Central Florida.
>>
>> "Men don't need hand to do things"
>>
>>
>>
>> 2010/4/15 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>:
>>> stencils
>>
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>
>
>