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<div class="moz-cite-prefix">I think you should not ignore the
problem in x dstart.<br>
<br>
My guess is that there might be a problem with the struct file,
maybe with the RMT of one or more atom.<br>
<br>
For anyone to help further, you would have to provide the struct
file.<br>
<br>
On 2/18/2013 4:08 AM, koushik pal wrote:<br>
</div>
<blockquote
cite="mid:CAMhFyZoN70uetr41hm_g=23yik+2ZpDaFd7MTsvDCCYemssbsQ@mail.gmail.com"
type="cite">Dear sir,<br>
I intended to run some calculations of a system having hexagonal
crystal structure and 5 atoms in the unit cell. I have generated
the correct structure (visualized with Xcrysden) with the
StructGen tool of WIEN2K . But in the <b> </b><font size="-1"><b>initialize
calc.</b> step, after <br>
<font size="-1">doing </font> </font> <b>x dstart , </b>an
error or warning (?) <b>: probleme mit log. ableitung </b>is
coming<b>. </b>I am not able to understand this sentence. If I
proceed with that, the calculations (scf or optimization) stop
giving the following errors,<br>
<br>
<pre>forrtl: severe (24): end-of-file during read, unit 8, file /home/koushik/WIEN2k/Bi2Mg3/bimg-0/bimg-0.clmsum
Image PC Routine Line Source
lapw0 00000000005355BA Unknown Unknown Unknown
lapw0 0000000000534135 Unknown Unknown Unknown
lapw0 00000000004DB556 Unknown Unknown Unknown
lapw0 000000000049D436 Unknown Unknown Unknown
lapw0 000000000049CBA9 Unknown Unknown Unknown
lapw0 00000000004B9D86 Unknown Unknown Unknown
lapw0 00000000004B7C19 Unknown Unknown Unknown
lapw0 00000000004375CB MAIN__ 529 lapw0.F
lapw0 0000000000403D1C Unknown Unknown Unknown
libc.so.6 0000003249C1D994 Unknown Unknown Unknown
lapw0 0000000000403C29 Unknown Unknown Unknown
> stop error
</pre>
I am stuck . Please help.<br>
<br>
<br>
Thanks & Regards.<br>
<br>
Koushik Pal<br>
MS student<br>
JNCASR, Bangalore<br>
India<br>
<br>
</blockquote>
<br>
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