On 07/02/2011 03:28 PM, Robin H wrote:
This is only the TZP basis set,the rc is found by the former running
with DZP basis.In the *.out there is information about the basis.You can
check the output file.
Thanks a lot for your kindly explanations. But I still have some more
issues:
1- Why don't you write the basis set with a more concise forms like
this in fdf file:
---------
%block PAO.BasisSizes
C TZP
H TZP
%endblock PAO.BasisSizes
----------
2- From your above description, it seems you construct the TZP basis set
based on the previous running with DZP basis. But I still not so clear
on this construction process. Say, in my case, I use graphene as my
system. The basis set relative information are as follows in the
graphene.fdf file:
----------
PAO.BasisType split
PAO.EnergyShift 0.001 Ry
PAO.SplitNorm 0.15
%block PAO.BasisSizes
C DZP
%endblock PAO.BasisSizes
----------
Then, in the graphene.output file, I can find the following things:
================
prinput: Basis input
----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 6 C # Species index, atomic number,
species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
C 2 # Species label, number of
l-shells
n=2 0 2 # n, l, Nzeta
5.659 3.475
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
7.266 3.746
1.000 1.000
%endblock PAO.Basis
prinput:
----------------------------------------------------------------------
================
So, if I want to construct a TZP basis block, what should it like for my
case?
Regards.
2011/7/2 Hongyi Zhao <[email protected] <mailto:[email protected]>>
On 07/01/2011 03:02 PM, Robin H wrote:
%block PAO.Basis
C 2
n=2 0 3
4.088 3.347 3.002
1.000 1.000 1.000
n=2 1 3 P 1
4.870 3.347 3.002
1.000 1.000 1.000
H 1
n=1 0 3 P 1
4.593 3.713 3.002
1.000 1.000 1.000
%endblock PAO.Basis
Could you please give me some hints on the above block? How you
obtain the corresponding values for them?
Regards
--
Hongyi Zhao <[email protected] <mailto:[email protected]>>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
