<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.1//EN" "http://www.w3.org/TR/xhtml11/DTD/xhtml11.dtd"><html><head><link href="/gw_resource/css/namo_basic.css" rel="stylesheet" type="text/css"><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body><style id="NamoSE__GeneralStyle" type="text/css"> 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,<br>I have two questions:</p><p>1)<br>I'm trying to calculate the Magnetic Anisotropy Energy (MAE) by total energy difference in <br>Mn-SnS2 DMS. I used SOC and I chosed conv_thr of 1E-6, but it is not converging (lowest estimated scf accuracy was 0.000006 Ry). </p><p>&system<br> ibrav = 0,<br> nat = 75,<br> ntyp = 3,<br> ecutwfc=50<br> ecutrho=500<br> occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01<br> noncolin = .true.<br> lspinorb = .true.<br> starting_magnetization(3) = 0.5<br> angle1(3) = 0.0<br> angle2(3) = 0.0<br>/<br>&electrons<br> conv_thr=1e-6<br> mixing_beta = 0.2</p><p>ATOMIC_SPECIES<br>Sn 118.71000 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>S 32.06600 S.pbe-n-kjpaw_psl.1.0.0.UPF<br>Mn 54.93804 Mn.rel-pbe-spn-kjpaw_psl.0.3.1.UPF</p><p>My question is whether it is okay to lower the conv_thr to 1E-5 or the accuracy of the MAE will not be good ?</p><p>2) After making a collinear calculation, does it make sence to make a non-collinear calculation without SOC in both in-plane and out-of-plane direction and compare the total energy to have some idea about the anisotropy ? and then I can add SOC and compare again, or SOC is a must and non-collinear without SOC has no meaning ?</p><p>Thank you<br></p><p><br></p><p><br></p><div name="gwSign"><link href="/gw_resource/css/namo_basic.css" rel="stylesheet" type="text/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 (후세인 부지드), PhD Candidate</span><span style="color: rgb(0, 37, 222); font-family: Calibri,sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"><br>IBS, Sungkyunkwan University, <br>2066, Seobu-ro, Jangan-gu, Suwon-si, Gyeonggi-do, Korea. </span></p> <p><span style="color: rgb(11, 3, 34);"></span><br></p><p> </p></div><p><br></p><img src="http://ptmsg.skku.edu/emate_app/ematemdn.nsf/mdnform?OpenForm&sender=bouzid@skku.edu&receiver=users@lists.quantum-espresso.org&key=DCFFA67C48FFC6C1492584B600338874" width=0 height=0 border=0></body></html>