<div dir="ltr">Thanks a lot, the problem is solved now.<br><br>On Monday, November 27, 2017 at 11:02:35 PM UTC+8, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>to use multiple unit cells, you have to specify both,
<br>CELL and TOPOLOGY. 
<br>
<br>    &TOPOLOGY
<br>      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
<br>    &END
<br>    &CELL
<br>      ABC 9.8528 9.8528 9.8528
<br>      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
<br>    &END CELL
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                         Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
<br>Universität Zürich                   E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="P-d6QPR3BQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="P-d6QPR3BQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="P-d6QPR3BQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>>
<br>From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="P-d6QPR3BQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">robi...@gmail.com</a>
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<br>Date: 11/26/2017 01:35PM
<br>Subject: [CP2K:9728] Convergence Problem of Energy Calculation
<br>
<br>Hi, Friends!Energy Calculation did not converge using PBE functional.I tried to increase the max inner loop to 300 but failed.Here is my input file. Thanks.
<br>
<br>
<br>
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<br>For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.
<br>
<br>
<br>
<br>[attachment "sample.inp" removed by Jürg Hutter/at/UZH]
<br></blockquote></div>