Thanks for your suggestion. Here I include the input and output file, which is
just an example for calculating graphene energyband. This work can run well on
the old version 'siesta-3.0-rc2' ,but not the new version 'siesta-trunk-411'. I
check the 'maxk' in 'writewave.F' of both version, but fin
What follows is a general explanation for what to do in this case and ones
like it. In this case, what I did is to run the following command in the
/Src/ directory of my SIESTA build to see where all the instances of 'maxk'
were (I'm using trunk-364 at the moment, it shouldn't be too different,
tho
Thank you vergy much. I have got it.
Fei Mao
> -原始邮件-
> 发件人: "Tristana Sondon"
> 发送时间: 2012年11月7日 星期三
> 收件人: siesta-l@uam.es
> 抄送:
> 主题: Re: [SIESTA-L] Energy and simulation cell
>
> Hi, as you know, siesta basis functions go to zero after some cutoff, so yes,
> I am talking about the
Hi, without any input or output files it is very difficult to see where your
problem is.
I have done the same calculation myself and I obtain the correct transmission,
did you manually
substract the Ef from the transmition data?
Because it seems that your graph looks fine, except for that small
Dear Abraham Hmiel,
Thanks for your help!
Besides, I have another problem in running SIESTA new version
'siesta-trunk-411', when submit a siesta work, the output file give the warning
"Writing Wavefunction: parameter Maxk too small", So how I can change the
parameter 'Maxk' ? Tha
Hi,
I downloaded the Sies2xsf tools from the Prof. Postnikov site.
After running md2axsf I am getting the following:
Specify SystemLabel (or 'siesta' if none): CNT
Found and opened:
CNT.XV
with 125 atoms
Suffix of molecular dynamics file (MD, MD_CAR, or ANI): MD
Error opening
Hi, as you know, siesta basis functions go to zero after some cutoff, so yes, I
am talking about the maximum radius for any basis function.
Yes, if you have a system with Ca atoms, which "can see" each other, you are
calculating (depending on the lattice parameter) a solid state like system.
(I
Hi,
thank you for reply. I have two question about you reply：
a), what is “the maximum cutoff for basis functions”, is there any variable in
Siesta to define it. Is it the radius cutoff of the basis functions (like rc
for 1st zeta function, rm for 2nd function in DZP)?
b), I know because the p
Hi, to visualize simulations I find more usefull than XCrysDen to use any
light-weight program such
as jmol, xmakemol, rasmol, etc, also check the siesta list, there have been
several discussions on this
subject.
Tris
Dr. Tristana Sondon
Institut de Ciencia de Materials de Barcelona
Campus de
Hi,
You should always check the maximum cutoff for basis functions relative to the
"interatomic" distance that
you are using, in the first case, you have atoms interacting by 2 Ang, so
probably your basis extends longer than 1 Ang, and
you are not calculating an isolated atom system. This migh
Hi all，
I find a very interesting phenomenon when I calculate the ground state energy
of a Ca atom. If the simulation cell (defined by the LatticeVectors) becomes
large, the total energy will increases. For example, if the LatticeConstant = 2
Ang (see the input file attached), total energy i
11 matches
Mail list logo
