<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">It is possible to assign generic units on that keyword. Of course, doing in this way, there will be no check for possible user errors…<div>I’ll commit this later today.</div><div>Teo</div><div><br><div><div>On 06 Nov 2013, at 13:12, Chuong <<a href="mailto:nguyen.h...@gmail.com">nguyen.h...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><div dir="ltr">There is indeed a problem, if you try to convert to Hartree and bohr^-1 you get this error message:<br>**************************************************************************<br> *** 13:04:44 ERRORL2 in input_parsing:get_r_val Incompatible units. ***<br> *** Defined as (bohr^-2hartree) specified in input as (hartree). These ***<br> *** units are incompatible! ***<br> **************************************************************************<br><br><br> **************************************************************************<br> *** 13:04:44 ERRORL2 in input_parsing:get_r_val Incompatible units. ***<br> *** Defined as (bohr^-2hartree) specified in input as (bohr^-1). These ***<br> *** units are incompatible! ***<br> **************************************************************************<br><br>The default units have dimensional problem. I suppose until it get fixed, we have to convert somehow the factors by hand but the that's quite problematic with the wrong units.<br><br>Le vendredi 6 janvier 2012 18:58:02 UTC+1, Matt W a écrit :<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"><div>Hi,<br></div><div><br></div><div>when adding a classical Morse potential is there a way to change the units, and the defaults are Hartree and bohr^-1?</div><div><br></div><div>It appears to need a list of parameters set under the keyword K, but for the Morse potential K1 and K2 have different dimensions...</div><div><br></div><div>K1*[(1-exp(-K2*(R-R0)))^2-1])</div><div><br></div><div>Sorry, it's too late on Friday to go digging into the input parser.</div><div><br></div><div>Cheers,</div><div><br></div><div>Matt</div></blockquote></div><div><br class="webkit-block-placeholder"></div>--<span class="Apple-converted-space"> </span><br>You received this message because you are subscribed to the Google Groups "cp2k" group.<br>To unsubscribe from this group and stop receiving emails from it, send an email to<span class="Apple-converted-space"> </span><a href="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br>To post to this group, send email to<span class="Apple-converted-space"> </span><a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br>Visit this group at<span class="Apple-converted-space"> </span><a href="http://groups.google.com/group/cp2k">http://groups.google.com/group/cp2k</a>.<br>For more options, visit<span class="Apple-converted-space"> </span><a href="https://groups.google.com/groups/opt_out">https://groups.google.com/groups/opt_out</a>.</div></blockquote></div><br></div></body></html>