Dear Jonas,
I always use the foramt following to do a constrained geometry optimization.
%block Zmatrix
cartesian
4 0.832500 1.441900 0.0700
Dear Marcos,
Thank you for your elucidative response. I learned a lot. I also apologize
for my not well defined questions and for that I did not provide my input
file for graphene.
Here it is. (that one that used initially)
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
I am still trying to compile siesta according to the intel-mkl template. I set
up correct paths for my libraries and when I do make, I get this:
[jbalt...@argon Obj]$ make
Compilation architecture to be used: intel-mkl
If this is not what you want, create the right
arch.make file using the models
Hi Jinghui,
As long as you do not need repeated angular momentum channels, there's
no problem with the ATOM utility.
For your case (Ge) you could specify a reference configuration such as
3d10 4s2 4p2 4f0 . Of course, if that makes physical sense or not is
something for you to try/decide.
The sum of px, py and pz is spherically symmetric. The coefficients for
individual basis functions will change with rotation, but not the density,
energy, shape of molecular orbitals or any other physical property.
Herbert
Ian Shuttleworth wrote:
Where does SIESTA define the, at least initi
Where does SIESTA define the, at least initial, orientation of each orbital?
I.E the x,y,z directions that define the direction of the px,py and pz
orbitals, for example.
>From what I can make out it they seem to be the same as the x,y,z
directions used to define the unit cell (the ion core locat
Jonas,
I was successfull with the following syntax:
...
LatticeConstant 1.03 Ang
%block LatticeVectors
12.827 0. 0.
0. 10.520 0.
0. 0. 3.838
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.953598710.133807980.5000
Jonas,
Two things. First, if you have a fixed call calculation, there is no need to
specify cellside and cellangle, since they are not implemented yet (as
stated in the manual!). Just set MD.VariableCell to false and all is set for
a fixed cell.
Looking at your input, I realize you separate the a
Dear Siesta users:
Recently I was using siesta to simulating CO adsorption on Ge(100)
surface, so I need a Germanium pseudopotential. Considering CO anti-Pi
orbital may accept electron from Ge fulfilled 3d orbitals, I need to treat
the 3d orbital of Ge as valence ones. I read the manual of atom,
Hi, Jonas,
The manual suggests to compile SIESTA in the following procedures. In
the top dir of the source tree,
mkdir Obj
cd Obj
sh ../Src/obj_setup.sh
../Src/configure --enable-fast # and other options, such FC=...
# edit arch.make adjust the library paths
make
which step went wrong with yo
Hi,Sushil,
I can generate the pseudopotential without errors,but when I use the *.psf file
to run a calculation ,it comes the errors!
So how to deal with it.
Best!
2010-04-27
Guangping Zhang
发件人: "Sushil Auluck"
发送时间: 2010-04-27 09:57
主 题: Re: [*] [SIESTA-L] About generating the psedopoten
Dear Jose A and transiesta users:
I wonder to know how to do a transiesta run when using two electrodes from
different materials. For instance,one electrode is made of Pt,and the other is
made of Au.
Thanks in advance!
2010-04-27
Guangping Zhang
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