<html><head><link type="text/css" rel="stylesheet" href="/gw_resource/css/namo_basic.css"><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body class=""><style type="text/css" id="NamoSE__GeneralStyle"> body{font-family :돋움; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;}</style><p><span id="rc">Dear QE users,</span></p><p><span id="rc">I'm working on a layered material (SnS2) slightly doped with transition metals (TM)</span></p><p><span id="rc">the experimental c lattice constant of this Trigonal system is around 6.88 A as measured by XRD (slightly less with Mn doping)</span></p><p><span id="rc">DFT calculation without any dispersion force correction gives 6.49 A</span></p><p><span id="rc">by including a dft-d3 correction during the relaxation it is even less ~ 5.95 <br></span></p><p><span id="rc">- Any advice what value should I consider ? It is correct to take the experimental value without any relaxation ?</span></p><p><span id="rc">- Same inquiry about London dispersion force correction, is it needed to use it in this case for next steps (scf and nscf caculations) since it is giving a big difference compared with the experimental value ?</span></p><p><span id="rc">Any help is appreciated!<br></span></p><p><span id="rc">Best Regards</span></p><p><span id="rc"><br></span></p><div name="gwSign"><link type="text/css" rel="stylesheet" href="/gw_resource/css/namo_basic.css"><p><span style="color: rgb(0, 37, 222); font-family: Calibri, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);">Houcine BOUZID </span><span style="color: rgb(0, 37, 222); font-family: Calibri, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"><br>Sungkyunkwan University, <br>Korea. </span></p><span style="color: rgb(0, 173, 254); font-family: Calibri, sans-serif; font-size: 9pt; background-color: rgb(255, 255, 255);"></span><br></div><img src="http://ptmsg.skku.edu/emate_app/ematemdn.nsf/mdnform?OpenForm&sender=bouzid@skku.edu&receiver=users@lists.quantum-espresso.org&key=5D9FDDAFF3B0173D492584D6004CABED" width=0 height=0 border=0></body></html>