<div dir="ltr">Dear Andres,<div><br></div><div>I am not sure about all the different options and combinations, but if choosing RUN_TYPE CELL_OPT with TYPE DIRECT_CELL_OPT in the CELL_OPT section and adding to your print statement the keyword COMMON_ITERATION_LEVELS XXX with XXX being the number of maximum iterations chosen for CELL_OPT, CP2K prints all stress tensors for each step in one file for me, named as chosen with the keyword FILENAME "tensor". Was this what you were searching for? </div><div><br></div><div>Best regards,</div><div><br></div><div>Anna</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Mi., 20. Juli 2022 um 22:52 Uhr schrieb <a href="mailto:oandr...@gmail.com">oandr...@gmail.com</a> <<a href="mailto:oandresg15@gmail.com">oandresg15@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Dear CP2K group, <div><br></div><div>I have been trying to get the stress tensor in cp2k 9.1 , I am using </div><div>
<p> &PRINT</p>
<p> &STRESS_TENSOR</p>
<p> ADD_LAST SYMBOLIC</p>
<p> FILENAME tensor</p>
<p> &END STRESS_TENSOR</p>
<p> &END PRINT</p><p><br></p><p>within FORCE_EVAL, yet, I dont get an independent file for the LAST STEP, but I do get one file (stress_tensor) per step during the geo_opt. </p><p>if i include </p><p><span><span> </span>&EACH</span></p><p><span><span> </span>GEO_OPT 0</span></p><p> &END EACH</p><p><br></p><p>if i dont get the LAST STEP, </p><p><br></p><p>I was wondering if you have some suggestions to obtain a single file, with the last last stress tensor,</p><p><br></p><p>thank you , </p><p><br></p><p>Andres Ortega-Guerrero</p><p><br></p><p><br></p></div>
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