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<div class="moz-cite-prefix"><font
id="yui_3_16_0_1_1421901668280_13703" face="Helvetica, Arial,
sans-serif"></font>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.<br>
<br>
On 1/21/2015 9:54 PM, Nik Afiza Mohd Mran wrote:<br>
</div>
<blockquote
cite="mid:1534879177.4921435.1421902454008.JavaMail.yahoo@jws10622.mail.bf1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:HelveticaNeue-Light, Helvetica Neue Light, Helvetica
Neue, Helvetica, Arial, Lucida Grande,
sans-serif;font-size:16px">
<div id="yui_3_16_0_1_1421901668280_13628" dir="ltr"><span>Hi,</span></div>
<div id="yui_3_16_0_1_1421901668280_13628" dir="ltr"><span><br>
</span></div>
<ul style="font-family: Helvetica, Arial, sans-serif;" class=""
id="yui_3_16_0_1_1421901668280_13671" dir="ltr">
<li style="font-size: 12pt;" class=""
id="yui_3_16_0_1_1421901668280_13670">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.</li>
<li style="font-size: 12pt;" class=""
id="yui_3_16_0_1_1421901668280_13672">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.</li>
</ul>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13702"><font
id="yui_3_16_0_1_1421901668280_13701" face="Helvetica,
Arial, sans-serif">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.</font></div>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13704"><font
id="yui_3_16_0_1_1421901668280_13703" face="Helvetica,
Arial, sans-serif">How do I calculate the structure with no
lattice parameters/spacegroups?</font></div>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13705"><font
face="Helvetica, Arial, sans-serif"><br>
</font></div>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13706"><font
id="yui_3_16_0_1_1421901668280_13715" face="Helvetica,
Arial, sans-serif">Details for my model:</font></div>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13708"><font
id="yui_3_16_0_1_1421901668280_13707" face="Helvetica,
Arial, sans-serif">Nickel (1 atom), z: 28, atomic radius:
1.25 amstrong, x: 0.0 y: 0.0 z:0.0</font></div>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13709"> no space
group. just 1 atom.</div>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13710"><br>
</div>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13711">Hope
anybody could help me with this calculation.</div>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13712">Thank you.</div>
<div dir="ltr" id="yui_3_16_0_1_1421901668280_13713"><br>
</div>
<div id="yui_3_16_0_1_1421901668280_13629"> </div>
<div class="signature" id="yui_3_16_0_1_1421901668280_13585">
<div id="yui_3_16_0_1_1421901668280_13596">
<div id="yui_3_16_0_1_1421901668280_13661"><i
id="yui_3_16_0_1_1421901668280_13662">~hasbunallahu wa
nikmal wakil~</i><br>
<hr style="color:rgb(0, 128, 255);"
id="yui_3_16_0_1_1421901668280_13730"></div>
<span style="color:rgb(0, 128, 255);"></span><font
class="Apple-style-span"
id="yui_3_16_0_1_1421901668280_13595" face="garamond, 'new
york', times, serif"><span style="font-size:16px;"
id="yui_3_16_0_1_1421901668280_13594">NIK AFIZA BINTI
MOHAMAD MRAN</span></font></div>
<div id="yui_3_16_0_1_1421901668280_13593"><font
class="Apple-style-span" style="font-size:16px;"
id="yui_3_16_0_1_1421901668280_13592" face="garamond, 'new
york', times, serif">Graduate School of Life Sciences</font></div>
<div style="font-family:garamond, times, serif;"
id="yui_3_16_0_1_1421901668280_13591"><font
class="Apple-style-span" style="font-size:16px;"
id="yui_3_16_0_1_1421901668280_13590" face="garamond, 'new
york', times, serif">Ritsumeikan University, Shiga Japan</font></div>
<div id="yui_3_16_0_1_1421901668280_13584">
<div id="yui_3_16_0_1_1421901668280_13589"><font
class="Apple-style-span" style="font-size:16px;"
id="yui_3_16_0_1_1421901668280_13588" face="garamond,
'new york', times, serif"><a class="moz-txt-link-abbreviated" href="mailto:nicks_eve@yahoo.com">nicks_eve@yahoo.com</a></font></div>
<div id="yui_3_16_0_1_1421901668280_13587"><font
class="Apple-style-span" style="font-size:16px;"
id="yui_3_16_0_1_1421901668280_13586" face="garamond,
'new york', times, serif"><a class="moz-txt-link-abbreviated" href="mailto:afiza88@docomo.ne.jp">afiza88@docomo.ne.jp</a></font></div>
<div id="yui_3_16_0_1_1421901668280_13583"><span
style="font-family:garamond, times,
serif;font-size:medium;"
id="yui_3_16_0_1_1421901668280_13658">080 4331 1901</span><br>
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