<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><br></p><p>I'm trying to relax a supercell of Mn-doped SnS2 containing 150 atoms, it's not converging after many cycles.</p><p><br></p><p>Could anyone help to figure out the origin of this issue.</p><p><br></p><p>I would appreciate any help or comment about the input file<br></p><p><br></p><p>After 19 scf cycles the total force like this:</p><p><br></p><p>Total force = 0.142151 Total SCF correction = 0.000872<br></p><p>Total force = 0.128660 Total SCF correction = 0.000559</p><p>Total force = 0.113613 Total SCF correction = 0.000565<br>Total force = 0.060515 Total SCF correction = 0.001290</p><p>Total force = 0.093734 Total SCF correction = 0.000392</p><p>Total force = 0.036167 Total SCF correction = 0.000812</p><p>Total force = 0.019657 Total SCF correction = 0.000701</p><p>Total force = 0.017971 Total SCF correction = 0.000752</p><p>Total force = 0.022365 Total SCF correction = 0.000931</p><p>Total force = 0.032331 Total SCF correction = 0.001255</p><p>Total force = 0.053902 Total SCF correction = 0.001453</p><p>Total force = 0.088277 Total SCF correction = 0.000905</p><p>Total force = 0.092559 Total SCF correction = 0.000963</p><p>Total force = 0.086806 Total SCF correction = 0.001121</p><p>Total force = 0.087383 Total SCF correction = 0.000842</p><p>Total force = 0.087667 Total SCF correction = 0.001177</p><p>Total force = 0.087200 Total SCF correction = 0.001810</p><p>Total force = 0.086015 Total SCF correction = 0.001668</p>Total force = 0.085401 Total SCF correction = 0.001446<p><br></p><p><br></p><p>Input file:<br></p><p><br></p><p>&control<br> calculation ='relax'<br> restart_mode='from_scratch'<br> prefix = 'xxxxxx'<br> outdir = 'xxxxxx'<br> pseudo_dir = 'xxxxxxx'<br> nstep=200<br> etot_conv_thr = 1e-6<br> forc_conv_thr = 1e-3<br> verbosity = 'high'<br>/ <br><br>&system<br> <br> ibrav = 0,<br> nat = 150,<br> ntyp = 3,<br> ecutwfc=70<br> ecutrho=490<br> vdw_corr = 'dft-d3'<br> occupations='smearing',smearing='gaussian',degauss=0.02<br>/<br><br>&electrons<br> electron_maxstep=120<br> conv_thr=1e-6<br> mixing_beta = 0.2<br>/<br>&ions<br>/<br>ATOMIC_SPECIES<br>Sn 118.71000 Sn.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.pbe-spn-kjpaw_psl.0.3.1.UPF<br><br>ATOMIC_POSITIONS (angstrom)<br>Sn -0.000002146 2.132035732 7.510778427<br>Sn -1.846398950 5.330087662 7.510778427<br>Sn -3.692796230 8.528141022 7.510778427<br>Sn -5.539193153 11.726192474 7.510778427<br>Sn -7.385589600 14.924244881 7.510778427<br>Sn 3.692790508 2.132035732 7.510778427<br>Sn 1.846393824 5.330087662 7.510778427<br>Sn -0.000003338 8.528141022 7.510778427<br>Sn -1.846400261 11.726192474 7.510778427<br>Sn -3.692796707 14.924244881 7.510778427<br>Sn 7.385583401 2.132035732 7.510778427<br>Sn 5.539186478 5.330087662 7.510778427<br>Mn 3.692789555 8.528141022 7.510778427<br>Sn 1.846392632 11.726192474 7.510778427<br>Sn -0.000003815 14.924244881 7.510778427<br>Sn 11.078377724 2.132035732 7.510778427<br>Sn 9.231980324 5.330087662 7.510778427<br>Sn 7.385583401 8.528141022 7.510778427<br>Sn 5.539186478 11.726192474 7.510778427<br>Sn 3.692790031 14.924244881 7.510778427<br>Sn 14.771170616 2.132035732 7.510778427<br>Sn 12.924773216 5.330087662 7.510778427<br>Sn 11.078376770 8.528141022 7.510778427<br>Sn 9.231979370 11.726192474 7.510778427<br>Sn 7.385582924 14.924244881 7.510778427<br>Sn 1.846398592 1.066016316 1.502532125<br>Sn 0.000001669 4.264068604 1.502532125<br>Sn -1.846395016 7.462121010 1.502532125<br>Sn -3.692792416 10.660173416 1.502532125<br>Sn -5.539189339 13.858225822 1.502532125<br>Sn 5.539192200 1.066016316 1.502532125<br>Sn 3.692795038 4.264068604 1.502532125<br>Sn 1.846398354 7.462121010 1.502532125<br>Sn 0.000000954 10.660173416 1.502532125<br>Sn -1.846395969 13.858225822 1.502532125<br>Sn 9.231984138 1.066016316 1.502532125<br>Sn 7.385587692 4.264068604 1.502532125<br>Sn 5.539190769 7.462121010 1.502532125<br>Sn 3.692793369 10.660173416 1.502532125<br>Sn 1.846396446 13.858225822 1.502532125<br>Sn 12.924777985 1.066016316 1.502532125<br>Sn 11.078381538 4.264068604 1.502532125<br>Sn 9.231985092 7.462121010 1.502532125<br>Sn 7.385587215 10.660173416 1.502532125<br>Sn 5.539190292 13.858225822 1.502532125<br>Sn 16.617568970 1.066016316 1.502532125<br>Sn 14.771172523 4.264068604 1.502532125<br>Sn 12.924776077 7.462121010 1.502532125<br>Sn 11.078378677 10.660173416 1.502532125<br>Sn 9.231981277 13.858225822 1.502532125<br>S 1.846398592 1.066016316 8.990210533<br>S 0.000001669 4.264068604 8.990210533<br>S -1.846395016 7.462121010 8.990210533<br>S -3.692792416 10.660173416 8.990210533<br>S -5.539189339 13.858225822 8.990210533<br>S 5.539192200 1.066016316 8.990210533<br>S 3.692795038 4.264068604 8.990210533<br>S 1.846398354 7.462121010 8.990210533<br>S 0.000000954 10.660173416 8.990210533<br>S -1.846395969 13.858225822 8.990210533<br>S 9.231984138 1.066016316 8.990210533<br>S 7.385587692 4.264068604 8.990210533<br>S 5.539190769 7.462121010 8.990210533<br>S 3.692793369 10.660173416 8.990210533<br>S 1.846396446 13.858225822 8.990210533<br>S 12.924777985 1.066016316 8.990210533<br>S 11.078381538 4.264068604 8.990210533<br>S 9.231985092 7.462121010 8.990210533<br>S 7.385587215 10.660173416 8.990210533<br>S 5.539190292 13.858225822 8.990210533<br>S 16.617568970 1.066016316 8.990210533<br>S 14.771172523 4.264068604 8.990210533<br>S 12.924776077 7.462121010 8.990210533<br>S 11.078378677 10.660173416 8.990210533<br>S 9.231981277 13.858225822 8.990210533<br>S -0.000002146 2.132035732 2.981963873<br>S -1.846398950 5.330087662 2.981963873<br>S -3.692796230 8.528141022 2.981963873<br>S -5.539193153 11.726192474 2.981963873<br>S -7.385589600 14.924244881 2.981963873<br>S 3.692790508 2.132035732 2.981963873<br>S 1.846393824 5.330087662 2.981963873<br>S -0.000003338 8.528141022 2.981963873<br>S -1.846400261 11.726192474 2.981963873<br>S -3.692796707 14.924244881 2.981963873<br>S 7.385583401 2.132035732 2.981963873<br>S 5.539186478 5.330087662 2.981963873<br>S 3.692789555 8.528141022 2.981963873<br>S 1.846392632 11.726192474 2.981963873<br>S -0.000003815 14.924244881 2.981963873<br>S 11.078377724 2.132035732 2.981963873<br>S 9.231980324 5.330087662 2.981963873<br>S 7.385583401 8.528141022 2.981963873<br>S 5.539186478 11.726192474 2.981963873<br>S 3.692790031 14.924244881 2.981963873<br>S 14.771170616 2.132035732 2.981963873<br>S 12.924773216 5.330087662 2.981963873<br>S 11.078376770 8.528141022 2.981963873<br>S 9.231979370 11.726192474 2.981963873<br>S 7.385582924 14.924244881 2.981963873<br>S 0.000000000 0.000000000 0.021700744<br>S -1.846396804 3.198052168 0.021700744<br>S -3.692793608 6.396104336 0.021700744<br>S -5.539190769 9.594157219 0.021700744<br>S -7.385587215 12.792208672 0.021700744<br>S 3.692792892 0.000000000 0.021700744<br>S 1.846396089 3.198052168 0.021700744<br>S -0.000000715 6.396104336 0.021700744<br>S -1.846397877 9.594157219 0.021700744<br>S -3.692794323 12.792208672 0.021700744<br>S 7.385585785 0.000000000 0.021700744<br>S 5.539188862 3.198052168 0.021700744<br>S 3.692792177 6.396104336 0.021700744<br>S 1.846395016 9.594157219 0.021700744<br>S -0.000001431 12.792208672 0.021700744<br>S 11.078378677 0.000000000 0.021700744<br>S 9.231982231 3.198052168 0.021700744<br>S 7.385584831 6.396104336 0.021700744<br>S 5.539187908 9.594157219 0.021700744<br>S 3.692791462 12.792208672 0.021700744<br>S 14.771171570 0.000000000 0.021700744<br>S 12.924775124 3.198052168 0.021700744<br>S 11.078377724 6.396104336 0.021700744<br>S 9.231981277 9.594157219 0.021700744<br>S 7.385584354 12.792208672 0.021700744<br>S 0.000000000 0.000000000 6.029946804<br>S -1.846396804 3.198052168 6.029946804<br>S -3.692793608 6.396104336 6.029946804<br>S -5.539190769 9.594157219 6.029946804<br>S -7.385587215 12.792208672 6.029946804<br>S 3.692792892 0.000000000 6.029946804<br>S 1.846396089 3.198052168 6.029946804<br>S -0.000000715 6.396104336 6.029946804<br>S -1.846397877 9.594157219 6.029946804<br>S -3.692794323 12.792208672 6.029946804<br>S 7.385585785 0.000000000 6.029946804<br>S 5.539188862 3.198052168 6.029946804<br>S 3.692792177 6.396104336 6.029946804<br>S 1.846395016 9.594157219 6.029946804<br>S -0.000001431 12.792208672 6.029946804<br>S 11.078378677 0.000000000 6.029946804<br>S 9.231982231 3.198052168 6.029946804<br>S 7.385584831 6.396104336 6.029946804<br>S 5.539187908 9.594157219 6.029946804<br>S 3.692791462 12.792208672 6.029946804<br>S 14.771171570 0.000000000 6.029946804<br>S 12.924775124 3.198052168 6.029946804<br>S 11.078377724 6.396104336 6.029946804<br>S 9.231981277 9.594157219 6.029946804<br>S 7.385584354 12.792208672 6.029946804<br>CELL_PARAMETERS (angstrom)<br> <br> 18.4639644623 0.0000000000 0.0000000000<br> -9.2319843604 15.9902610496 0.0000000000<br> 0.0000000000 0.0000000000 12.0164928436<br>K_POINTS (automatic)<br>2 2 4 0 0 0</p><p><br></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 Universit</span></p><p><span style="color: rgb(0, 37, 222); font-family: Calibri, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"> 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=66ABCE906F88851C492585A200538969" width=0 height=0 border=0></body></html>