<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>Hello,</p><p>To relax atomic positions in monolayer with vacuum (let's say MoS<sub>2</sub>), is it needed to fix some atoms and keep others free to move (if I create this using BURAI, it suggests to fix the first Sulfur layer and the Mo layer and let the 2nd sulfur layer free to move), in my case I also need to substitute Mo by other atoms.</p><p>Any reply is appreciated</p><p>Thank you<br></p><p><br></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></p><p><span style="color: rgb(0, 37, 222); font-family: Calibri, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);">Sungkyunkwan University, <br>Korea</span><span style="color: rgb(0, 173, 254); font-family: Calibri, sans-serif; font-size: 9pt; background-color: rgb(255, 255, 255);"></span></p><p> </p></div><img src="http://ptmsg.skku.edu/emate_app/ematemdn.nsf/mdnform?OpenForm&sender=bouzid@skku.edu&receiver=users@lists.quantum-espresso.org&key=D3498E7368EB7E3B492584FE0001FF75" width=0 height=0 border=0></body></html>