<div dir="ltr">Thank you so much for Mr. Teo and Mr. Juerg, I'm so sorry tha I've give information that too short, next time I will give more.<div>I've got convergency by adding &OUTER SCF, but now I get new problem in programe lisence that I used to built molecule. I usually use Chemoffice by Cambridgesoft.</div><div>Mr. Teo and Mr. Juerg, please suggest me programe that use to build molecule before run in CP2K. Programe that I need is programe freeware/free use can build and draw detail interaction ionic in my model.</div><div><br></div><div>regards <br><br>Linda <br>------------------------------<wbr>------------------------------<wbr>-- <br>Linda W.Sundarti                    <wbr> Phone : +62 31 594 3353, fax  +62 31 594 8314<br>Department of Chemistry (Postgraduate student) <br>Sepuluh Nopember Institute of Technology                   E-<wbr>mail: <a target="_blank" gdf-obfuscated-mailto="0P5PYc9SKEIJ" rel="nofollow" style="color: rgb(102, 17, 204);">linda...@gmail.com</a></div><div>Kampus ITS Sukolilo</div><div>Surabaya 60111, East Java</div><div>Indonesia<br><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>On Thursday, May 14, 2015 at 7:50:58 PM UTC+7, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi <br>
<br>yes, without more information it is difficult/impossible to help.
<br>
<br>But, use SCF_GUESS ATOMIC if possible
<br>     use PRECONDITIONER FULL_ALL
<br>     use MINIMIZER CG
<br>     use LINESEARCH 3PNT
<br>     use OUTER_SCF in order to restart the preconditioner
<br>         use MAX_SCF 15 in the SCF and OUTER_SCF sections
<br>
<br>these settings are conservative and can be used for cases that
<br>show slow or now convergence, but they are not optimal for
<br>speed in cases the wavefunction converges easily.
<br>
<br>regards
<br>
<br>Juerg
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                        <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
<br>Universität Zürich                   E-<wbr>mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="0P5PYc9SKEIJ" 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="0P5PYc9SKEIJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="0P5PYc9SKEIJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>From: Linda Sundarti 
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="0P5PYc9SKEIJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>Date: 05/13/2015 07:58PM
<br>Subject: [CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM)
<br>
<br>
<br>Hello
<br> everybody..
<br>I have a problem when running my model in QMMM. 
<br>My model consist of two 
<br>molecule that connected by ionic interaction, whereas I have used LSD 
<br>parameter in my file input. 
<br>This is some part of my file input :
<br>
<br>
<br> &DFT
<br>    BASIS_SET_FILE_NAME gth_basis_sets
<br>    POTENTIAL_FILE_NAME gth_potentials
<br>    LSD
<br>    &MGRID
<br>      CUTOFF 500
<br>      REL_CUTOFF 50
<br>    &END MGRID
<br>    &QS
<br>        EPS_DEFAULT 1.0E-12
<br>      WF_INTERPOLATION PS
<br>      EXTRAPOLATION_ORDER 3
<br>    &END QS
<br>   &SCF
<br>      SCF_GUESS RANDOM
<br>      &OT ON
<br>        MINIMIZER DIIS
<br>      &END OT
<br>      &PRINT
<br>        &RESTART OFF
<br>        &END
<br>      &END
<br>    &END SCF
<br>
<br>Please help me...
<br>Thanks...
<br>
<br>
<br>
<br>
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<br></blockquote></div></div>