<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>