<div dir="ltr"><div>Dear all<br></div>I am facing the same problem as mentioned above with supercell (2*2*2) of LaCoO3. It is not converged even after 1000 electronic iterations.I have changed all he perimeters as mentioned above occupation='fixed' , mixing beta = 0.2 etc.Its not working.Any kind of help would be appreciated.<br><br>&CONTROL<br> title = 'LaCoO3' ,<br> prefix = 'LaCoO3'<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br> max_seconds = 1.0d+7 ,<br> outdir = '/home/SSM_grp/amitasihag/LaCoO3/supercell/nonmagnetic/out' ,<br> pseudo_dir = './'<br>/<br>&SYSTEM<br> ibrav = 0,<br> celldm(1)= 1.89 ,<br> nat = 80,<br> ntyp = 3,<br> nbnd = 400 ,<br> ecutwfc = 30 ,<br> ecutrho = 300 ,<br> occupations = 'fixed'<br>/<br>&ELECTRONS<br> electron_maxstep = 1500 ,<br> conv_thr = 1.0d-5 ,<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.2 ,<br> diagonalization = 'david' ,<br><br>/<br>&IONS<br>/<br>&CELL<br>/<br>CELL_PARAMETERS alat<br> 10.7399997711 0.0000000000 0.0000000000<br> 5.2412480519 9.3742687151 0.0000000000<br> 5.2412480519 3.0744074671 8.8557852655<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><br>ATOMIC_POSITIONS alat<br>La 2.652812105 1.556084500 1.106973092<br>La 5.273436170 3.093288256 5.534865791<br>La 5.273436131 6.243218857 1.106973092<br>La 7.894060196 7.780422614 5.534865791<br>La 8.022811831 1.556084500 1.106973092<br>La 10.643435896 3.093288256 5.534865791<br>La 10.643435857 6.243218857 1.106973092<br>La 13.264059922 7.780422614 5.534865791<br>La 7.958435953 4.668253568 3.320919475<br>La 10.579059979 6.205457302 7.748812107<br>La 10.579059979 9.355387926 3.320919475<br>La 13.199684005 10.892591659 7.748812107<br>La 13.328435839 4.668253568 3.320919475<br>La 15.949059865 6.205457302 7.748812107<br>La 15.949059865 9.355387926 3.320919475<br>La 18.569683890 10.892591659 7.748812107<br>Co 0.000000000 0.000000000 0.000000000<br>Co 2.620624026 1.537203734 4.427892633<br>Co 2.620624026 4.687134358 0.000000000<br>Co 5.241248052 6.224338091 4.427892633<br>Co 5.369999886 0.000000000 0.000000000<br>Co 7.990623911 1.537203734 4.427892633<br>Co 7.990623911 4.687134358 0.000000000<br>Co 10.611247937 6.224338091 4.427892633<br>Co 5.305624211 3.112169000 2.213946184<br>Co 7.926248315 4.649372779 6.641838949<br>Co 7.926248237 7.799303357 2.213946184<br>Co 10.546872341 9.336507137 6.641838949<br>Co 10.675623776 3.112169000 2.213946184<br>Co 13.296247880 4.649372779 6.641838949<br>Co 13.296247802 7.799303357 2.213946184<br>Co 15.916871906 9.336507137 6.641838949<br>O 7.414334322 5.595837165 3.320919475<br>O 10.034958348 7.133040899 7.748812107<br>O 10.034958348 10.282971523 3.320919475<br>O 12.655582374 11.820175256 7.748812107<br>O 12.784333887 5.595837165 3.320919475<br>O 15.404957913 7.133040899 7.748812107<br>O 15.404957913 10.282971523 3.320919475<br>O 18.025581939 11.820175256 7.748812107<br>O 3.196913420 0.628500623 1.106973092<br>O 5.817537485 2.165704380 5.534865791<br>O 5.817537290 5.315634702 1.106973092<br>O 8.438161355 6.852838458 5.534865791<br>O 8.566913626 0.628500623 1.106973092<br>O 11.187537691 2.165704380 5.534865791<br>O 11.187537496 5.315634702 1.106973092<br>O 13.808161561 6.852838458 5.534865791<br>O 7.958435953 4.044882307 4.197199414<br>O 10.579060135 5.582086132 8.625092311<br>O 10.579059823 8.732016385 4.197199414<br>O 13.199684005 10.269220210 8.625092311<br>O 13.328435839 4.044882307 4.197199414<br>O 15.949060021 5.582086132 8.625092311<br>O 15.949059708 8.732016385 4.197199414<br>O 18.569683890 10.269220210 8.625092311<br>O 2.652812135 2.179455779 0.230693202<br>O 5.273436014 3.716659426 4.658585587<br>O 5.273436317 6.866590416 0.230693202<br>O 7.894060196 8.403794063 4.658585587<br>O 8.022811860 2.179455779 0.230693202<br>O 10.643435740 3.716659426 4.658585587<br>O 10.643436042 6.866590416 0.230693202<br>O 13.264059922 8.403794063 4.658585587<br>O 8.502537428 4.364040954 2.444639535<br>O 11.123161298 5.901244596 6.872531904<br>O 11.123161454 9.051175311 2.444639535<br>O 13.743785324 10.588378953 6.872531904<br>O 13.872537634 4.364040954 2.444639535<br>O 16.493161503 5.901244596 6.872531904<br>O 16.493161660 9.051175311 2.444639535<br>O 19.113785529 10.588378953 6.872531904<br>O 2.108710530 1.860297068 1.983253098<br>O 4.729334712 3.397500893 6.411145995<br>O 4.729334595 6.547431495 1.983253098<br>O 7.349958777 8.084635320 6.411145995<br>O 7.478710676 1.860297068 1.983253098<br>O 10.099334858 3.397500893 6.411145995<br>O 10.099334741 6.547431495 1.983253098<br>O 12.719958923 8.084635320 6.411145995<br><br>K_POINTS automatic<br>2 2 2 0 0 0<br> <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 6, 2016 at 1:28 PM, Amita Sihag <span dir="ltr"><<a href="mailto:sihag.amita@gmail.com" target="_blank">sihag.amita@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear sir<br></div><div>It has worked.I really appreciate your help.<br><br></div><div>Thank you<br></div><div>Amita <br></div><div>Department of chemistry<br></div><div>Indian Institute of Technology Gandhinagar<br></div><div>Gujrat,India<br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Oct 4, 2016 at 3:45 PM, Amita Sihag <span dir="ltr"><<a href="mailto:sihag.amita@gmail.com" target="_blank">sihag.amita@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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/LaCo<wbr>O3/221/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><span class="m_4292813193465280427HOEnZb"><font color="#888888">Amita <br></font></span></div>
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