<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Dear all,</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">I am a user of quantum espresso version 5.1.1. </span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">I am studying the compound CrPS3.</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">I encountered a problem of intertwined bands when plotting the bandstructure of CrPS3.</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">This problem is very visible when I use 60 k points in the non self-consistent calculation.</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">This problem is partially resolved when I use a large number of k points = 240 </span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">in the nscf calculation. But it is still visible.</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Please find attached the 2 pictures of the bandstructure.</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Does somebody know how to fix this problem?</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Is it related to the version of quantum espresso I'm using?</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">I'd appreciate your help.</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Best regards,</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><div style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><br></div><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">Omar Besbes</span><br style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;"><div style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 16px;">PhD student at the Faculty of Sciences of Tunis</div><div><br></div><br></div></div></body></html>