As far as I know, it is not possible to calculate a single Ni atom
having no crystal structure (no lattice parameters/spacegroup) with
WIEN2k, because WIEN2k is a 'periodic' structure code. I think you must
have a lattice parameter to describe the distance between atoms (the
periodicity of the atoms in the lattice). I think the best you could do
would be to select one of the general spacegroups (like P) and input a
single inequivalent position of Ni so that you only have one atom in the
crystal structure, but you would also need lattice parameters to set the
3d periodicity of the atom (maybe large ones to isolate the atom). Or
maybe you need to put it in a supercell separated by a vacuum. Perhaps,
someone else has experience with that and will give comment.
On 1/21/2015 9:54 PM, Nik Afiza Mohd Mran wrote:
Hi,
* I am running wien version 14.2 (WIEN2k_14.2) on a machine of type
LINUX with operating system Ubuntu 14.040, fortran compiler
gfortran and math libraries MKL.
* The purpose of my calculations is to get density of states for
nickel nanoparticles starting from simple nickel 1 (Ni1) atom, to
a bulk structure.
I calculated nickel crystal structure, generated struct file from
nickel cif file. But actually i need to calculate simple nickel atom
with 1 atom, not a crystal structure.
How do I calculate the structure with no lattice parameters/spacegroups?
Details for my model:
Nickel (1 atom), z: 28, atomic radius: 1.25 amstrong, x: 0.0 y: 0.0 z:0.0
no space group. just 1 atom.
Hope anybody could help me with this calculation.
Thank you.
/~hasbunallahu wa nikmal wakil~/
------------------------------------------------------------------------
NIK AFIZA BINTI MOHAMAD MRAN
Graduate School of Life Sciences
Ritsumeikan University, Shiga Japan
nicks_...@yahoo.com
afiz...@docomo.ne.jp
080 4331 1901
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