<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>