<div dir="ltr">Dear all,<br><br><br>I am trying to run some test nmr calculations using CP2K 2.6, but it appears that some keywords in the<br>LINRES section are not being recognized (I did a quick check with cp2k -c), see below. These lines are<br>taken directly from some example files from a workshop, and likewise these keyword appear in an NMR<br>talk by Marcella Ianucci. Just wondered if these were currently not implemented? There are alternative <br>input sections amongst the template files which don't feature these keywords, like the one below.<br>I wonder if this would equally do the job?? <br><br><br> <br><br><br><!--[if gte mso 9]><xml>
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<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>&PROPERTIES</p><p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>&LINRES</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes">
</span>&LOCALIZE</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>MAX_ITER 1</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>METHOD
CRAZY</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>&END</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes">
</span>PRECONDITIONER FULL_ALL</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>EPS 1E-6</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>MAX_ITER
1000</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>&CURRENT</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>GAUGE ATOM</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes">
</span>ORBITAL_CENTER COMMON</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>&END
CURRENT</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>&NMR</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>INTERPOLATE_SHIFT T</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>&END</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>&END</p>
<p class="MsoPlainText"><span style="mso-spacerun:yes"> </span>&END</p>
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<![endif]--> <br>I have attached my input file, and would appreciate if someone could have a quick look and comment on it.<br><br>Thanks in advance !!<br><br>Best<br><br>Tobias<br><br><br><br>This is the error output from the input check<br><br> ************************************************************************<br> *** 14:08:59 ERRORL2 in input_parsing:section_vals_parse :: found an ***<br> *** unknown keyword OPT_METHOD in section LINRES ***<br> ************************************************************************<br><br><br> ************************************************************************<br> *** 14:08:59 ERRORL2 in input_parsing:section_vals_parse :: found an ***<br> *** unknown keyword LINESEARCH in section LINRES ***<br> ************************************************************************<br><br><br> ************************************************************************<br> *** 14:08:59 ERRORL2 in input_parsing:section_vals_parse :: found an ***<br> *** unknown keyword MAX_SCF in section LINRES ***<br> ************************************************************************<br><!--[if gte mso 9]><xml>
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EN-GB;mso-no-proof:yes">Dr. Tobias Kraemer</span></a></p>
<p class="MsoNormal"><span style="mso-bookmark:_MailAutoSig"><span style="font-family:"Gill Sans MT","sans-serif";mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;color:gray;mso-themecolor:background1;
mso-themeshade:128;mso-fareast-language:EN-GB;mso-no-proof:yes">Research
Associate</span></span></p>
<p class="MsoNormal"><span style="mso-bookmark:_MailAutoSig"><span style="font-family:"Gill Sans MT","sans-serif";mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;color:gray;mso-themecolor:background1;
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Chemical Sciences</span></span></p>
<p class="MsoNormal"><span style="mso-bookmark:_MailAutoSig"><span style="font-family:"Gill Sans MT","sans-serif";mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;color:gray;mso-themecolor:background1;
mso-themeshade:128;mso-fareast-language:EN-GB;mso-no-proof:yes">School of
Engineering & Physical Sciences</span></span></p>
<p class="MsoNormal"><span style="mso-bookmark:_MailAutoSig"><span style="font-family:"Gill Sans MT","sans-serif";mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;color:gray;mso-themecolor:background1;
mso-themeshade:128;mso-fareast-language:EN-GB;mso-no-proof:yes">Heriot-Watt
University </span></span></p>
<p class="MsoNormal"><span style="mso-bookmark:_MailAutoSig"><span style="font-family:"Gill Sans MT","sans-serif";mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;color:gray;mso-themecolor:background1;
mso-themeshade:128;mso-fareast-language:EN-GB;mso-no-proof:yes">Edinburgh EH14
4AS</span></span></p>
<p class="MsoNormal"><span style="mso-bookmark:_MailAutoSig"><span style="font-family:"Gill Sans MT","sans-serif";mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;color:gray;mso-themecolor:background1;
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<p class="MsoNormal"><span style="mso-bookmark:_MailAutoSig"><span style="font-family:"Gill Sans MT","sans-serif";mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;color:gray;mso-themecolor:background1;
mso-themeshade:128;mso-fareast-language:EN-GB;mso-no-proof:yes">email: </span></span><a href="mailto:t.kr...@hw.ac.uk" target="_blank"><span style="mso-bookmark:
_MailAutoSig"><span style="font-family:"Gill Sans MT","sans-serif";mso-fareast-font-family:
"Times New Roman";mso-fareast-theme-font:minor-fareast;color:gray;mso-themecolor:
background1;mso-themeshade:128;mso-fareast-language:EN-GB;mso-no-proof:yes">t.kr...@hw.ac.uk</span></span><span style="mso-bookmark:_MailAutoSig"></span></a><span style="mso-bookmark:_MailAutoSig"><span style="font-family:"Gill Sans MT","sans-serif";mso-fareast-font-family:"Times New Roman";
mso-fareast-theme-font:minor-fareast;color:gray;mso-themecolor:background1;
mso-themeshade:128;mso-fareast-language:EN-GB;mso-no-proof:yes"></span></span></p>
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mso-themeshade:128;mso-fareast-language:EN-GB;mso-no-proof:yes">phone: +44
(0)131 451 3259</span></span></p>
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