Dear Wien2k users,<br><br>A problem I am hoping you might be able to help with me, which is a new issue, or certainly one I have not observed in 3 or 4 years of using the code.<br><br>I am trying to carry out calculations of a benzoic acid derived crystal, and the SCF cycle is successfully completing without issue with the calculations in the ground state.<br>
<br>However, upon attempting to include a core-hole, by editing the case.inm file and case.inc, after one 'loop' of the SCF cycle, I am getting the error 'XCPOT3 - error'. Can someone please advise?<br><br>
Best wishes,<br><br>Che<br clear="all">--------------------------------------------------------------------------------------------------<br>Dr. Che R. Seabourne<br>Post-doctoral research fellow<br>Institute for Materials Research, SPEME<br>
<i>Ab-initio</i> Modelling Group, Room B20c<br>Engineering Building (formerly Houldsworth Building)<br>University of Leeds<br>Woodhouse Lane<br>LS2 9JT<br>--------------------------------------------------------------------------------------------------<br>
0113 343 2385<br><a href="mailto:cheseabourne@gmail.com" target="_blank">cheseabourne@gmail.com</a><br><br>