<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><br class=""><div class=""><br class=""></div><div class="">Really there should be k-points for my nmr ice1h test, but I find this:</div><div class=""><br class=""></div><div class=""><div class=""> Method not implemented for k-points *</div><div class=""> * | *</div><div class=""> * O/| *</div><div class=""> * /| | *</div><div class=""> * / \ kpoint_transitional.F:51 *</div><div class=""> *******************************************************************************</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> ===== Routine Calling Stack ===== </div><div class=""><br class=""></div><div class=""> 3 linres_calculation_low</div><div class=""> 2 linres_calculation</div><div class=""> 1 CP2K</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Sincerely,</div><div class=""><br class=""></div><div class="">Ron</div><div class=""><br class=""></div><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">---<br class="">Ron Cohen<br class=""><a href="mailto:recohen3@gmail.com" class="">recohen3@gmail.com</a><br class=""></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><br class=""></div></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">On Jul 27, 2022, at 4:27 AM, Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com" class="">marci.akira@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">Dear Ron,<div class=""><br class=""></div><div class="">I am on vacations and I could not look into you issues more carefully.</div><div class="">In principle the calculation of properties should work along REFTRAJ, and also LINRES properties should be activated as a post_scf calculation</div><div class="">after every SCF.</div><div class="">See the module qs_energy_utils.F and subroutine qs_energies_properties </div><div class="">Concerning the not orthogonal box, I went through the tests I have archived and indeed they are all with orthorhombic cells. </div><div class="">This is probably something that should be tested more in depth. </div><div class=""><br class=""></div><div class="">Best</div><div class="">Marcella</div><br class=""><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, July 26, 2022 at 9:47:20 PM UTC+2 reco...@<a href="http://gmail.com" class="">gmail.com</a> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Is it possible to use REFTRAJ for LINRES calculations, or only for energies and forces? Thank you,<div class="">Ron Cohen</div><div class=""><br class=""></div></blockquote></div><div class=""><br class="webkit-block-placeholder"></div>
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