Hello Anna, <div><br></div><div>I need to print the stress_tensor, that is not in MOTION but instead is in FORCE EVAL PRINT (https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/STRESS_TENSOR.html)</div><div>I tried the ADD_LAST for the forces, and they seem to work but the one in STRESS_TENSOR doesn't, </div><div>I just wanted one file instead of all, but I will work my way around it since it doesn't seem to work the ADD_LAST functionality</div><div><br></div><div>best, </div><div><br></div><div>Andres </div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El jueves, 21 de julio de 2022 a la(s) 11:05:55 UTC+2, hehn...@gmail.com escribió:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Hi Andres,<div><br></div><div>maybe you can try to add in the PRINT section in section MOTION a subsection for STRESS and THEN for &EACH CELL_OPT -1 ?</div><div>&MOTION</div><div> &PRINT</div><div> &STRESS</div><div> &EACH </div><div> CELL_OPT -1</div><div> &END EACH</div><div> &END STRESS</div><div> &END PRINT</div><div>&END MOTION</div><div><br></div><div>But I am not sure - let me please know if it helps. </div><div><br></div><div>Best regards,</div><div><br></div><div>Anna</div><div><br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Do., 21. Juli 2022 um 10:12 Uhr schrieb <a href data-email-masked rel="nofollow">oandr...@gmail.com</a> <<a href data-email-masked rel="nofollow">oandr...@gmail.com</a>>:<br></div></div><div class="gmail_quote"><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 Anna, <div><br></div><div>Thank you for your email, </div><div><br></div><div>What I am looking for is to obtain a single stress_tensor file containing the stress_tensor of the last step. </div><div>Similar to what is used for MO_CUBES within DFT/PRINT, you can obtain the cubes files of interest from the last step, using ADD_LAST. </div><div>However, when I try this for STRESS_TENSOR it doesn't seem to work. </div><div><br></div><div><br></div><div>best </div><div><br></div><div>Andres<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El jueves, 21 de julio de 2022 a la(s) 09:43:27 UTC+2, <a href data-email-masked rel="nofollow">hehn...@gmail.com</a> escribió:<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"><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><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Mi., 20. Juli 2022 um 22:52 Uhr schrieb <a rel="nofollow">oandr...@gmail.com</a> <<a rel="nofollow">oandr...@gmail.com</a>>:<br></div></div><div class="gmail_quote"><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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