<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hello,<div><br></div><div>At first glance:</div><div><br></div><div>1.The mixing parameter is probably to high: try 0.2 instead of 0.7.</div><div>2.Do you need electron smearing? Is it a metal? If not, I would first try occupation=‘fixed’ together with nbnd=n (number of orbitals valence+conduction) and remove smearing and degauss keywords.</div><div>3. This an oxide, you might need DFT+U… I do not know for sure.</div><div><br></div><div>At 2nd glance: please give your affiliation!</div><div><br></div><div>HTH,</div><div>Pascal</div><div><br></div><div>-<br><div style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="color: rgb(34, 187, 234); font-size: 14px; font-family: verdana; font-weight: 700;">Pascal Boulet</span> <span style="color: rgb(34, 187, 234); font-size: 11px; font-family: verdana;"><em>- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE</em></span></div><div style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Aix-Marseille Université - </span><span style="font-size: 11px; font-family: verdana;">ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille</span></div><div style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 12px; font-family: verdana;">Site : <a href="http://allos.up.univ-mrs.fr/pascal" title="http://allos.up.univ-mrs.fr/pascal" style="line-height: 20px; color: rgb(34, 187, 234); text-decoration: none;">http://allos.up.univ-mrs.fr/pascal</a> - Email : <a href="mailto:pascal.boulet@univ-amu.fr" style="line-height: 20px; color: rgb(34, 187, 234); text-decoration: none;">pascal.boulet@univ-amu.fr</a></span></div></div><div><br></div><div><br><div><div>Le 4 oct. 2016 à 12:15, Amita Sihag <<a href="mailto:sihag.amita@gmail.com">sihag.amita@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr">Dear all<br>I am trying to converge a supercell(2*2*1) of LaCoO3. The system is not converged even after 500 iterations and 6 days. It is not achieving convergence after so long.Please suggest the necessary. It will be a great help.I am posting the input file of system<br><br>&CONTROL<br> title = 'LaCoO3' ,<br> prefix = 'LaCoO3'<br> calculation = 'vc-relax' ,<br> max_seconds = 1.0d+7 ,<br> restart_mode = 'from_scratch'<br> outdir = '/home/SSM_grp/amitasihag/LaCoO3/221/nonmagnetic/out' ,<br> pseudo_dir = './' ,<br>/<br>&SYSTEM<br> ibrav = 0,<br> celldm(1)= 1.89 ,<br> nat = 40,<br> ntyp = 3,<br> ecutwfc = 30 ,<br> ecutrho = 300 ,<br> occupations = 'smearing' ,<br> smearing = 'gaussian' ,<br> degauss = 0.020<br>/<br>&ELECTRONS<br> electron_maxstep = 1500 ,<br> conv_thr = 1.0d-4 ,<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.7 ,<br> diagonalization = 'david' ,<br><br>/<br>&IONS<br>/<br>&CELL<br>/<br>CELL_PARAMETERS alat<br> 11.145365372 -0.712543576 -0.511263360<br> 4.817125474 10.076876074 -0.512591875<br> 2.406770662 1.411311463 4.846536018<br><br>ATOMIC_SPECIES<br> La 138.91 La.pbe-nsp-van.UPF<br> Co 58.933 Co.pbe-sp-van.UPF<br> O 15.999 O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS alat<br>La 2.570235772 1.475769989 1.203980885<br>La 5.043826568 6.594009649 0.701404953<br>La 8.208023646 1.169121254 0.739924489<br>La 10.540444808 6.193518050 0.672086391<br>La 7.828816665 4.582125889 3.150594320<br>La 10.161237827 9.606522686 3.082756222<br>La 13.325435071 4.181634280 3.121275751<br>La 15.799025866 9.299873941 2.618699819<br>Co 0.000000000 0.000000000 0.000000000<br>Co 2.408562737 5.038438038 -0.256295937<br>Co 5.572682687 -0.356271788 -0.255631680<br>Co 7.981245423 4.682166250 -0.511927617<br>Co 5.193223752 3.052636419 2.165050529<br>Co 7.602625127 8.080210085 1.913608150<br>Co 10.766636570 2.695433772 1.909072328<br>Co 13.176037945 7.723007437 1.657629949<br>O 6.992683749 5.929956840 3.249477607<br>O 9.402656127 10.967922022 2.996121010<br>O 12.568245646 5.570689038 2.997441518<br>O 14.982978449 10.597343273 2.736823953<br>O 3.386282547 0.178300388 1.085856789<br>O 5.801015207 5.204954323 0.825239239<br>O 8.966605535 -0.192278403 0.826559701<br>O 11.376577768 4.845686479 0.573203119<br>O 7.789346679 3.623570534 4.584043374<br>O 10.199663612 8.717912060 4.247900859<br>O 13.363561035 3.352073083 4.210598832<br>O 15.771782625 8.288580019 4.090623371<br>O 2.597478896 2.487063627 -0.267942599<br>O 5.005700775 7.423571164 -0.387918090<br>O 8.169597743 2.057731597 -0.425220079<br>O 10.579914964 7.152073724 -0.761362624<br>O 8.554085222 4.145085667 2.016871101<br>O 11.033664829 9.142012963 1.654431985<br>O 14.196470737 3.749360741 1.656499814<br>O 16.536162443 8.824852211 1.505548708<br>O 1.833099424 1.950791650 2.317132061<br>O 4.172791165 7.026283196 2.166180951<br>O 7.335596976 1.633630902 2.168248787<br>O 9.815176618 6.630558274 1.805809668<br>K_POINTS automatic<br>2 2 4 0 0 0<br> <br>Thank you <br>Amita <br></div>
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