@ Michael: Just one thing... The preservation of symmetry in siesta
calculations may depend largely, and more strongly, on the meshcutoff you
use, or on a good use of gridcellsampling, than on the basis set and most
likely only very weakly on the basis set. Remember that the forces, in
siesta, alwa
Dear Yefei,
In that example I was using one of the VdW functionals, which calculated
slightly smaller unit cells than experiment. For the same system, using a GGA
functional like PBE does result in calculated dimensions that are larger than
experiment, as you expect.
In fact, I did not include
Dear Michael R. C. Williams:
Your advise for basis is interesting. I really want to known the
unit cell vectors calculated by plane waves methods with the same xc
functional. As my experience, the calculated unit cell vectors is
often slightly larger than experiments. However, your calculated uni
Dear Marcos,
Thank you for your advice of optimizing the basis.
I wonder to optimizing the basis of NiO with a simple cubic structure. The
following is my basis set:
%block PAO.Basis # Define Basis set
Ni 2 # Species label, number of l-shells
n=4 0 2 P
raised the
> electronic temperature and twiddled with some mixing parameters, just to get
> ballpark values on a basis radii. I'm going to tighten the constraints in a
> later optimization run and creat a "seed" density matrix to start from, which
> will hopefully s
eased dDmax tolerance to 1 (quite high I know), raised the
> electronic temperature and twiddled with some mixing parameters, just to get
> ballpark values on a basis radii. I'm going to tighten the constraints in a
> later optimization run and creat a "seed" density matrix to start from,
> whic
ríssimo Alves
[<mailto:marcos.verissimo.al...@gmail.com>marcos.verissimo.al...@gmail.com<mailto:marcos.verissimo.al...@gmail.com>]
Sent: Tuesday, August 17, 2010 10:39 AM
To: <mailto:siesta-l@uam.es> siesta-l@uam.es<mailto:siesta-l@uam.es>
Subject: Re: [SIESTA-L] Basis
imo Alves [marcos.verissimo.al...@gmail.com]
> Sent: Tuesday, August 17, 2010 10:39 AM
> To: siesta-l@uam.es
> Subject: Re: [SIESTA-L] Basis optimization
>
> Robert,
>
> Try optimizing the basis set for a smaller system and using it in your
> larger system. For example, if you h
Tuesday, August 17, 2010 10:39 AM
To: siesta-l@uam.es
Subject: Re: [SIESTA-L] Basis optimization
Robert,
Try optimizing the basis set for a smaller system and using it in your larger
system. For example, if you have LaTiO3 in your system, optimize the basis set
of La, Ti and O for bulk BiTiO3
Robert,
Try optimizing the basis set for a smaller system and using it in your
larger system. For example, if you have LaTiO3 in your system, optimize the
basis set of La, Ti and O for bulk BiTiO3, then use the optimized basis set
for O in LaTiO3 with fixed rc's and optimize the other basis sets f
Hello all,
First let me warn you that this is a bit of an involved question, but I have
spent some time on it and have been unsuccesfull in finding a solution. Thanks
in advance for any help you can provide. This list has been a critical factor
in my success in this past summer internship.
I
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