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Hello,<br>
<br>
Please attach your input file. Did you convert celldm's to Bohrs?
The normal way is to do the 'relax' calculation before SCF. <br>
<br>
Regards,<br>
K. Gruszka /PhD Czestochowa University of Technology.<br>
<br>
<br>
<div class="moz-cite-prefix">W dniu 07.04.2015 o 13:44, tomy tunde
pisze:<br>
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<div dir="ltr"> <font face="Arial" size="2"> On Tuesday,
March 17, 2015 7:55 AM, tomy tunde
<a class="moz-txt-link-rfc2396E" href="mailto:rskadeniji@yahoo.com"><rskadeniji@yahoo.com></a> wrote:<br>
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<td id="yui_3_16_0_1_1428405855155_8607"
valign="top">Sir,<br>
I calculated celldom1 and celldom3 of TaB2
this does not converge please sir I need your
assistance sir
<div
id="yiv5496323514yMail_cursorElementTracker_0.7158701226580888">Thanks</div>
<div
id="yiv5496323514yMail_cursorElementTracker_0.7158701226580888">Adeniji
Rasaki</div>
<div
id="yiv5496323514yMail_cursorElementTracker_0.7158701226580888">Funaab
Abeokuta<br>
<div><a moz-do-not-send="true"
rel="nofollow" target="_blank"
href="https://overview.mail.yahoo.com/mobile/?.src=Android">Sent
from Yahoo Mail on Android</a></div>
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<pre class="moz-signature" cols="72">--
dr inż. Konrad Gruszka
Politechnika Częstochowska
Instytut Fizyki</pre>
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