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You need to replace NX and NX1 by the actual number of atoms to which
relativistic local orbital basis functions ( p_{1/2} ) are added and
their indexes. If your system don't have very heavy elements (e.g. 5f
elements), you can just replace NX by 0 and neglect the line with NX1, <br>
<br>
<br>
On 08/08/2009 10:37 AM, 박지훈 wrote:
<blockquote
cite="mid:26c8a1f60908071937w344b49dcxd593b912e750e86a@mail.gmail.com"
type="cite">
<div>Dear you,<br>
<br>
</div>
<div>I want to calculate Magnetic Anistropy Energy.<br>
So, I tried to calculate spin orbital. But everytime I get this error<br>
: input conversion error, unit 5,
file/home/wien/wiendata/aaaaa/aaaaa.inso<br>
<br>
The file is the followings,<br>
<br>
WFFIL<br>
4 1 0 llmax,ipr,kpot <br>
-10.0000 1.50000 emin,emax (output energy window)<br>
0. 0. 1. direction of magnetization (lattice
vectors)<br>
NX number of atoms for which RLO is added<br>
NX1 -4.97 0.005 atom number,e-lo,de (case.in1), repeat NX
times<br>
0 0 0 0 0 number of atoms for which SO is switch
off; atoms</div>
<div> </div>
<div> </div>
<div>I do not understand what "unit 5", "NX", and "0 0 0 0 0" mean.<br>
I want to know what the problem is...<br>
I have tried for 6 hours, but I cannot figure out what the wrong is.</div>
<div> </div>
<div>If you know why I get this error, please please send me
an e-mail.<br>
<br>
<br>
<br>
All my best,<br>
<br>
Jihoon Park</div>
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</pre>
</blockquote>
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